CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187249_t1 (101687)

Formula C₄₁H₆₃O₁₅

MW 795.94

InChIKey KNOGJHLMPBWASE-IIWDFMLCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 120

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 125

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 15

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.06

logP 1.3824

PSA 246.81

MR 199.68

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -732.60124

PM7_Total_Energy_ev -10319.59993

PM7_Electronic_Energy_ev -126357.00232

PM7_Dipole_Debye 33.2679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.638

PM7_LUMO_Energy_ev 0.767

PM7_COSMO_Area_square_ang 709.51

PM7_COSMO_Volue_cubic_ang 962.83

PM7_Electron_Affinity_ev -0.767

PM7_Ionization_Energy_ev 5.638

PM7_Energy_Gap_ev 6.405

PM7_Global_Hardness_ev 3.2025

PM7_Global_Softness_ev 0.312256049960968

PM7_Chemical_Potential_ev -2.4355

PM7_Electronigativity_ev 2.4355

PM7_Back_Donation_Energy_ev -0.800625

PM7_Electrophilicity_ev 0.926098399687744

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{R},17~{S})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-3-oxo-hexyl]-10,13-dimethyl-15,16-dioxo-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylate

SMILES C1(=O)C(C2(CCC3C(C2C1=O)CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)[O-])O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C(C)CC(=O)C(CC)C(C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@@H]3C(=O)C(=O)[C@H]4[C@@H](CC(=O)[C@@H](C(C)C)CC)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25-28,31-36,38-39,42,44,47-50H,7-16H2,1-6H3,(H,51,52)/p-1/fC41H63O15/q-1

InChI_3D 1S/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25-28,31-36,38-39,42,44,47-50H,7-16H2,1-6H3,(H,51,52)/t18-,19+,20+,21-,22-,23+,25-,26-,27+,28-,31+,32+,33+,34-,35+,36-,38+,39-,40+,41-/m1/s1

AuxInfo 1/1/N:32,34,35,33,31,30,38,6,7,9,8,11,10,36,12,37,41,39,15,18,40,16,17,5,25,2,13,22,1,3,21,19,20,23,14,24,4,26,27,29,28,54,44,52,47,42,51,49,50,53,43,48,55,46,45,56/E:(2,3)(51,52)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOO-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;;s8;s9;;s3;s4;s6s12;s7s13;s8s16;s9s12;s14;s19;;s21;s21;s20;s22;s23;s24;s2s10s13;s11s15s17;s28;s29;;;;;s5;s25;s32;s2s33s36;s5s38;s34s35s40;d3;d4;d5;s14s27;s25s26;d1;s4;s19;s20;s21;s22;s23;s37;s18s27;s24s26;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s49;s50;s51;s52;s53;s54;/rC:-1.2202,9.9331,0;-.222,9.7612,0;-1.87,9.1597,0;-2.5903,1.1954,0;1.1637,12.0289,0;-.4945,5.3792,0;-.8377,6.3237,0;1.4557,7.6831,0;2.4661,4.8522,0;1.1094,8.6341,0;2.1296,5.7998,0;.8338,4.2617,0;-.5349,8.038,0;-.8675,1.5027,0;.4897,5.2024,0;-.1912,7.0929,0;.8033,6.9157,0;1.8182,4.0831,0;-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;4.4452,1.4776,0;.8675,.4975,0;4.4481,-.5276,0;3.5762,.9724,0;.8675,1.5027,0;.1148,8.8112,0;1.1386,5.9706,0;-.8692,8.9893,0;1.4809,5.031,0;-1.6511,13.0668,0;2.4882,10.2274,0;-.3669,13.6591,0;.9173,14.2514,0;1.3332,11.0434,0;3.3325,-1.8759,0;-.7128,12.7208,0;1.5027,10.0578,0;.2254,12.3749,0;.5714,13.3131,0;-2.8662,9.0733,0;-3.2346,1.9602,0;1.9324,12.6685,0;0,2.0104,0;3.5732,-.0327,0;-1.5638,10.8722,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.8009,2.2424,0;2.695,-2.6463,0;1.2132,2.441,0;2.5912,.7997,0;-.222,10.2612,0;-.987,5.293,0;-.4956,4.8792,0;-1.1588,6.707,0;-1.2709,6.074,0;1.7755,7.2987,0;1.8892,7.9322,0;2.786,4.4679,0;2.9006,5.0996,0;1.6018,8.7207,0;1.1099,9.1341,0;2.6224,5.8847,0;2.1296,6.2998,0;.3413,4.1752,0;.8324,3.7617,0;-.9446,7.7513,0;-1.0404,1.9719,0;.3202,5.6728,0;.1306,7.4756,0;.48,6.5342,0;2.2505,3.8319,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;4.7662,1.8609,0;1.0376,.0273,0;4.7714,-.909,0;3.4047,1.4421,0;1.3597,1.4149,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-1.4781,13.5359,0;-1.8241,12.5977,0;-2.1202,13.2398,0;2.573,9.7346,0;2.4035,10.7201,0;2.981,10.3121,0;-.1939,14.1282,0;-.5399,13.19,0;-.836,13.8321,0;.4482,14.4243,0;1.3865,14.0784,0;1.0903,14.7205,0;1.8259,11.1281,0;.8404,10.9586,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-.5399,13.19,0;-.8858,12.2517,0;1.5874,9.5651,0;.0524,11.9057,0;1.0405,13.1401,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.971,2.7125,0;2.8693,-3.115,0;

Duplicates ChEBI187249_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t1.sdf

Formula	C₄₁H₆₃O₁₅
MW	795.94
InChIKey	KNOGJHLMPBWASE-IIWDFMLCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	120
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	125
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	15
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.06
logP	1.3824
PSA	246.81
MR	199.68
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-732.60124
PM7_Total_Energy_ev	-10319.59993
PM7_Electronic_Energy_ev	-126357.00232
PM7_Dipole_Debye	33.2679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.638
PM7_LUMO_Energy_ev	0.767
PM7_COSMO_Area_square_ang	709.51
PM7_COSMO_Volue_cubic_ang	962.83
PM7_Electron_Affinity_ev	-0.767
PM7_Ionization_Energy_ev	5.638
PM7_Energy_Gap_ev	6.405
PM7_Global_Hardness_ev	3.2025
PM7_Global_Softness_ev	0.312256049960968
PM7_Chemical_Potential_ev	-2.4355
PM7_Electronigativity_ev	2.4355
PM7_Back_Donation_Energy_ev	-0.800625
PM7_Electrophilicity_ev	0.926098399687744
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{R},17~{S})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-3-oxo-hexyl]-10,13-dimethyl-15,16-dioxo-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylate
SMILES	C1(=O)C(C2(CCC3C(C2C1=O)CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)[O-])O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C(C)CC(=O)C(CC)C(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@@H]3C(=O)C(=O)[C@H]4[C@@H](CC(=O)[C@@H](C(C)C)CC)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25-28,31-36,38-39,42,44,47-50H,7-16H2,1-6H3,(H,51,52)/p-1/fC41H63O15/q-1
InChI_3D	1S/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25-28,31-36,38-39,42,44,47-50H,7-16H2,1-6H3,(H,51,52)/t18-,19+,20+,21-,22-,23+,25-,26-,27+,28-,31+,32+,33+,34-,35+,36-,38+,39-,40+,41-/m1/s1
AuxInfo	1/1/N:32,34,35,33,31,30,38,6,7,9,8,11,10,36,12,37,41,39,15,18,40,16,17,5,25,2,13,22,1,3,21,19,20,23,14,24,4,26,27,29,28,54,44,52,47,42,51,49,50,53,43,48,55,46,45,56/E:(2,3)(51,52)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOO-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;;s8;s9;;s3;s4;s6s12;s7s13;s8s16;s9s12;s14;s19;;s21;s21;s20;s22;s23;s24;s2s10s13;s11s15s17;s28;s29;;;;;s5;s25;s32;s2s33s36;s5s38;s34s35s40;d3;d4;d5;s14s27;s25s26;d1;s4;s19;s20;s21;s22;s23;s37;s18s27;s24s26;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s49;s50;s51;s52;s53;s54;/rC:-1.2202,9.9331,0;-.222,9.7612,0;-1.87,9.1597,0;-2.5903,1.1954,0;1.1637,12.0289,0;-.4945,5.3792,0;-.8377,6.3237,0;1.4557,7.6831,0;2.4661,4.8522,0;1.1094,8.6341,0;2.1296,5.7998,0;.8338,4.2617,0;-.5349,8.038,0;-.8675,1.5027,0;.4897,5.2024,0;-.1912,7.0929,0;.8033,6.9157,0;1.8182,4.0831,0;-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;4.4452,1.4776,0;.8675,.4975,0;4.4481,-.5276,0;3.5762,.9724,0;.8675,1.5027,0;.1148,8.8112,0;1.1386,5.9706,0;-.8692,8.9893,0;1.4809,5.031,0;-1.6511,13.0668,0;2.4882,10.2274,0;-.3669,13.6591,0;.9173,14.2514,0;1.3332,11.0434,0;3.3325,-1.8759,0;-.7128,12.7208,0;1.5027,10.0578,0;.2254,12.3749,0;.5714,13.3131,0;-2.8662,9.0733,0;-3.2346,1.9602,0;1.9324,12.6685,0;0,2.0104,0;3.5732,-.0327,0;-1.5638,10.8722,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.8009,2.2424,0;2.695,-2.6463,0;1.2132,2.441,0;2.5912,.7997,0;-.222,10.2612,0;-.987,5.293,0;-.4956,4.8792,0;-1.1588,6.707,0;-1.2709,6.074,0;1.7755,7.2987,0;1.8892,7.9322,0;2.786,4.4679,0;2.9006,5.0996,0;1.6018,8.7207,0;1.1099,9.1341,0;2.6224,5.8847,0;2.1296,6.2998,0;.3413,4.1752,0;.8324,3.7617,0;-.9446,7.7513,0;-1.0404,1.9719,0;.3202,5.6728,0;.1306,7.4756,0;.48,6.5342,0;2.2505,3.8319,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;4.7662,1.8609,0;1.0376,.0273,0;4.7714,-.909,0;3.4047,1.4421,0;1.3597,1.4149,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-1.4781,13.5359,0;-1.8241,12.5977,0;-2.1202,13.2398,0;2.573,9.7346,0;2.4035,10.7201,0;2.981,10.3121,0;-.1939,14.1282,0;-.5399,13.19,0;-.836,13.8321,0;.4482,14.4243,0;1.3865,14.0784,0;1.0903,14.7205,0;1.8259,11.1281,0;.8404,10.9586,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-.5399,13.19,0;-.8858,12.2517,0;1.5874,9.5651,0;.0524,11.9057,0;1.0405,13.1401,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.971,2.7125,0;2.8693,-3.115,0;
Duplicates	ChEBI187249_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t1.sdf