CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10582 (4762)

Formula C₄₂H₆₄O₁₉

MW 872.96

InChIKey CTNPHHZPAJYPFO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 61

Number_Rings 8

Number_Bonds 132

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 19

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -0.82

logP -1.9183

PSA 290.05

MR 205.714

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -797.01516

PM7_Total_Energy_ev -11632.76769

PM7_Electronic_Energy_ev -140533.11723

PM7_Dipole_Debye 15.67931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 760.42

PM7_COSMO_Volue_cubic_ang 1014.72

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 9.569

PM7_Global_Hardness_ev 4.7845

PM7_Global_Softness_ev 0.20900825582610513

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -1.196125

PM7_Electrophilicity_ev 2.5168310429511966

OPENEYE_Name (3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-[(2~{R},4~{S},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC)C=O)O)C)O

Canonical_SMILES CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C

InChI 1/C42H64O19/c1-19-35(60-38-34(51)32(49)36(27(16-44)59-38)61-37-33(50)31(48)30(47)26(15-43)58-37)25(54-3)13-29(56-19)57-21-4-9-40(18-45)23-5-8-39(2)22(20-12-28(46)55-17-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43-44,47-53H,4-11,13-17H2,1-3H3

InChI_3D 1S/C42H64O19/c1-19-35(60-38-34(51)32(49)36(27(16-44)59-38)61-37-33(50)31(48)30(47)26(15-43)58-37)25(54-3)13-29(56-19)57-21-4-9-40(18-45)23-5-8-39(2)22(20-12-28(46)55-17-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43-44,47-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27-,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40+,41+,42+/m1/s1

AuxInfo 1/0/N:38,39,40,9,7,8,6,11,10,13,12,1,14,15,41,42,5,4,29,2,19,16,17,18,20,28,30,3,31,23,21,22,26,27,24,25,32,33,35,34,36,37,56,57,44,43,51,49,50,52,53,54,55,61,45,47,58,46,48,59,60/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s9;s7;s6;s8;;;s2s6;s7;s8s17;s9s15;s14;;;s21;s20;s22;s21;s22;s23;s24;s25;s14;s26;s27;s4s10s17;s11s16;s13s15s34;s12s18s35;s29;s35;;s28;s30;d3;d4;s3s5;s28s32;s29s31;s30s33;s21;s22;s23;s26;s27;s36;s37;s41;s42;s19s31;s24s33;s25s32;s20s40;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;-4.4487,1.5183,0;-11.2502,3.6372,0;-8.8003,5.0382,0;-7.0552,2.0088,0;-5.3142,4.0279,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9305,2.5168,0;-7.9249,5.5421,0;-4.4446,3.5241,0;-.8675,.4975,0;-3.5777,2.0203,0;-8.8064,4.0253,0;-6.1851,2.5164,0;-6.1849,3.5265,0;-3.5748,1.0198,0;;9.7581,.4838,0;5.3113,.9776,0;9.7698,-.5161,0;.8675,.4975,0;5.3172,-.0224,0;8.8891,.9787,0;4.4452,1.4776,0;8.9038,-1.0264,0;.8675,1.5027,0;4.4481,-.5276,0;-.8675,1.5027,0;8.023,.4684,0;3.5762,.9724,0;-5.3136,2.0203,0;-7.9303,3.5269,0;-4.4433,2.5242,0;-7.055,4.0308,0;1.2132,2.441,0;-7.9329,4.5269,0;1.2841,-1.5333,0;7.7961,-2.3812,0;3.3325,-1.8759,0;-12.6479,5.817,0;-3.5815,2.0163,0;-12.1359,4.1112,0;8.026,-.5367,0;0,2.0104,0;3.5732,-.0327,0;10.3437,2.1329,0;5.9065,2.6233,0;11.4899,-.1937,0;7.7537,2.3104,0;3.3177,2.8159,0;-5.31,3.0231,0;-5.8157,5.2664,0;7.1631,-3.1554,0;2.695,-2.6463,0;-1.852,1.3271,0;2.5912,.7997,0;7.0391,.2899,0;.642,-.7667,0;-10.73,5.675,0;-4.4498,1.0183,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-9.2931,4.9535,0;-8.97,5.5085,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1023,2.0472,0;-8.4229,2.604,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-1.0376,.0273,0;-1.36,.5838,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-8.9764,3.5551,0;-6.6186,2.7654,0;-6.6182,3.2769,0;-3.4033,.5502,0;-.321,-.3833,0;10.2513,.4018,0;5.804,.8927,0;9.9454,-.9843,0;1.0376,.0273,0;5.49,-.4915,0;9.2078,1.3639,0;4.7662,1.8609,0;9.2293,-1.4059,0;1.3597,1.4149,0;4.7714,-.909,0;-1.0404,1.9719,0;7.8488,.9371,0;3.4047,1.4421,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;8.1832,-2.6977,0;7.409,-2.0648,0;3.7178,-2.1946,0;2.9473,-1.5571,0;10.8354,2.2236,0;6.3988,2.7111,0;11.8154,-.5732,0;7.921,2.7816,0;3.4877,3.2861,0;-5.7427,2.7725,0;-5.9443,5.7495,0;7.3401,-3.6231,0;2.8693,-3.115,0;

Duplicates ChEBI10582

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10582.sdf

Formula	C₄₂H₆₄O₁₉
MW	872.96
InChIKey	CTNPHHZPAJYPFO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	61
Number_Rings	8
Number_Bonds	132
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	19
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-0.82
logP	-1.9183
PSA	290.05
MR	205.714
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-797.01516
PM7_Total_Energy_ev	-11632.76769
PM7_Electronic_Energy_ev	-140533.11723
PM7_Dipole_Debye	15.67931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	760.42
PM7_COSMO_Volue_cubic_ang	1014.72
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	9.569
PM7_Global_Hardness_ev	4.7845
PM7_Global_Softness_ev	0.20900825582610513
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-1.196125
PM7_Electrophilicity_ev	2.5168310429511966
OPENEYE_Name	(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-[(2~{R},4~{S},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC)C=O)O)C)O
Canonical_SMILES	CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C42H64O19/c1-19-35(60-38-34(51)32(49)36(27(16-44)59-38)61-37-33(50)31(48)30(47)26(15-43)58-37)25(54-3)13-29(56-19)57-21-4-9-40(18-45)23-5-8-39(2)22(20-12-28(46)55-17-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43-44,47-53H,4-11,13-17H2,1-3H3
InChI_3D	1S/C42H64O19/c1-19-35(60-38-34(51)32(49)36(27(16-44)59-38)61-37-33(50)31(48)30(47)26(15-43)58-37)25(54-3)13-29(56-19)57-21-4-9-40(18-45)23-5-8-39(2)22(20-12-28(46)55-17-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43-44,47-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27-,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40+,41+,42+/m1/s1
AuxInfo	1/0/N:38,39,40,9,7,8,6,11,10,13,12,1,14,15,41,42,5,4,29,2,19,16,17,18,20,28,30,3,31,23,21,22,26,27,24,25,32,33,35,34,36,37,56,57,44,43,51,49,50,52,53,54,55,61,45,47,58,46,48,59,60/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s9;s7;s6;s8;;;s2s6;s7;s8s17;s9s15;s14;;;s21;s20;s22;s21;s22;s23;s24;s25;s14;s26;s27;s4s10s17;s11s16;s13s15s34;s12s18s35;s29;s35;;s28;s30;d3;d4;s3s5;s28s32;s29s31;s30s33;s21;s22;s23;s26;s27;s36;s37;s41;s42;s19s31;s24s33;s25s32;s20s40;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;-4.4487,1.5183,0;-11.2502,3.6372,0;-8.8003,5.0382,0;-7.0552,2.0088,0;-5.3142,4.0279,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9305,2.5168,0;-7.9249,5.5421,0;-4.4446,3.5241,0;-.8675,.4975,0;-3.5777,2.0203,0;-8.8064,4.0253,0;-6.1851,2.5164,0;-6.1849,3.5265,0;-3.5748,1.0198,0;;9.7581,.4838,0;5.3113,.9776,0;9.7698,-.5161,0;.8675,.4975,0;5.3172,-.0224,0;8.8891,.9787,0;4.4452,1.4776,0;8.9038,-1.0264,0;.8675,1.5027,0;4.4481,-.5276,0;-.8675,1.5027,0;8.023,.4684,0;3.5762,.9724,0;-5.3136,2.0203,0;-7.9303,3.5269,0;-4.4433,2.5242,0;-7.055,4.0308,0;1.2132,2.441,0;-7.9329,4.5269,0;1.2841,-1.5333,0;7.7961,-2.3812,0;3.3325,-1.8759,0;-12.6479,5.817,0;-3.5815,2.0163,0;-12.1359,4.1112,0;8.026,-.5367,0;0,2.0104,0;3.5732,-.0327,0;10.3437,2.1329,0;5.9065,2.6233,0;11.4899,-.1937,0;7.7537,2.3104,0;3.3177,2.8159,0;-5.31,3.0231,0;-5.8157,5.2664,0;7.1631,-3.1554,0;2.695,-2.6463,0;-1.852,1.3271,0;2.5912,.7997,0;7.0391,.2899,0;.642,-.7667,0;-10.73,5.675,0;-4.4498,1.0183,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-9.2931,4.9535,0;-8.97,5.5085,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1023,2.0472,0;-8.4229,2.604,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-1.0376,.0273,0;-1.36,.5838,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-8.9764,3.5551,0;-6.6186,2.7654,0;-6.6182,3.2769,0;-3.4033,.5502,0;-.321,-.3833,0;10.2513,.4018,0;5.804,.8927,0;9.9454,-.9843,0;1.0376,.0273,0;5.49,-.4915,0;9.2078,1.3639,0;4.7662,1.8609,0;9.2293,-1.4059,0;1.3597,1.4149,0;4.7714,-.909,0;-1.0404,1.9719,0;7.8488,.9371,0;3.4047,1.4421,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;8.1832,-2.6977,0;7.409,-2.0648,0;3.7178,-2.1946,0;2.9473,-1.5571,0;10.8354,2.2236,0;6.3988,2.7111,0;11.8154,-.5732,0;7.921,2.7816,0;3.4877,3.2861,0;-5.7427,2.7725,0;-5.9443,5.7495,0;7.3401,-3.6231,0;2.8693,-3.115,0;
Duplicates	ChEBI10582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10582.sdf