CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3425 (1248)

Formula C₄₂H₆₈O₁₃

MW 780.99

InChIKey FHOKVOIILRHONR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 128

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 18

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.91

logP 2.1348

PSA 215.83

MR 203.17

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -582.90936

PM7_Total_Energy_ev -9915.83291

PM7_Electronic_Energy_ev -131547.84863

PM7_Dipole_Debye 1.97423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 669.32

PM7_COSMO_Volue_cubic_ang 994.56

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 9.9

PM7_Global_Hardness_ev 4.95

PM7_Global_Softness_ev 0.20202020202020202

PM7_Chemical_Potential_ev -4.122

PM7_Electronigativity_ev 4.122

PM7_Back_Donation_Energy_ev -1.2375

PM7_Electrophilicity_ev 1.716250909090909

OPENEYE_Name (3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-17-[(~{E},1~{R})-1,5-dimethyl-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

SMILES C1=C2C(CCC(C2(C)C)O)C3(C(=O)CC4(C(CCC4(C3C1)C)C(C)CCC=C(C)COC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C(=C/CC[C@H]([C@H]3CC[C@@]4([C@]3(C)CC(=O)[C@@]3([C@H]4CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3

InChI_3D 1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1

AuxInfo 1/0/N:30,36,31,32,35,34,33,37,4,41,1,8,6,10,9,11,7,39,38,40,5,42,14,2,12,22,23,13,15,3,19,18,17,16,21,20,24,25,26,29,28,27,53,46,43,50,49,48,47,52,51,54,55,45,44/E:(3,4)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s1;s3;;;s8;s9;s2s8;s6;s9;s10;;;s16;s17;s16;s17;s19;s18;s20;s21;s2s15;s3s12s13;s7s14;s11s13s28;s5;s26;s26;s27;s28;s29;;s4;s5;s22;s23;s37;s14s36s41;d3;s23s24;s22s25;s15;s16;s17;s18;s19;s20;s21;s39;s24s38;s25s40;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s46;s47;s48;s49;s50;s51;s52;s53;/rC:8.9637,8.2588,0;8.1996,8.9038,0;6.1231,7.2378,0;3.2658,3.6734,0;2.4973,3.0337,0;8.789,7.2691,0;5.9478,6.2411,0;6.4806,9.2059,0;7.3164,3.9517,0;6.6627,10.1948,0;8.2657,4.2968,0;7.2536,8.5627,0;7.8445,6.926,0;6.5377,4.5994,0;7.6083,10.5372,0;;-3.0314,6.5242,0;-.8675,.4975,0;-3.8989,6.0267,0;.8675,.4975,0;-2.1639,6.0267,0;-3.8989,5.0215,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1639,5.0215,0;8.3717,9.8905,0;7.0718,7.5765,0;6.7207,5.5906,0;7.67,5.9356,0;2.667,2.0482,0;9.3113,9.5482,0;9.2504,11.4039,0;8.013,7.9141,0;7.484,4.9446,0;8.6662,6.0226,0;3.9573,5.5501,0;4.2042,3.3277,0;1.5589,3.3794,0;-4.5039,3.3794,0;-1.4725,3.1448,0;4.5499,4.2661,0;4.8956,5.2044,0;5.3589,7.8828,0;0,2.0104,0;-3.0314,4.5138,0;6.7373,12.055,0;1.1236,-1.3417,0;-1.9078,7.8658,0;-1.4629,-1.1481,0;-4.4943,7.6723,0;1.8525,.6702,0;-.4402,5.7245,0;-4.8496,2.441,0;1.2132,2.441,0;-1.8182,4.0831,0;9.4338,8.429,0;3.1809,4.1662,0;8.8755,6.7767,0;9.289,7.2689,0;5.478,6.4121,0;5.6975,5.8082,0;6.0114,9.3786,0;6.2307,8.7728,0;6.9342,3.6293,0;7.5669,3.519,0;6.5777,10.6876,0;6.1627,10.1977,0;8.4365,3.8268,0;8.7356,4.4676,0;7.3401,9.0552,0;7.3746,6.7554,0;6.2878,4.1663,0;7.9925,10.8571,0;-.321,-.3833,0;-3.3525,6.9075,0;-1.36,.5838,0;-4.3914,5.9403,0;1.0376,.0273,0;-1.9938,6.4969,0;-4.3912,5.1093,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.6717,5.1093,0;3.1598,2.1331,0;2.7519,1.5554,0;2.1743,1.9633,0;9.1401,9.0784,0;9.4824,10.018,0;9.7811,9.377,0;9.6828,11.1528,0;8.818,11.655,0;9.5015,11.8363,0;8.1819,7.4435,0;7.8442,8.3848,0;8.4837,8.0829,0;7.161,4.5629,0;7.807,5.3262,0;7.8657,4.6216,0;8.7097,5.5245,0;8.6227,6.5207,0;9.1643,6.0661,0;4.1301,6.0193,0;3.7844,5.0809,0;3.4881,5.723,0;4.0313,2.8586,0;4.6733,3.1549,0;1.7318,3.8486,0;1.0898,3.5522,0;-4.9731,3.5522,0;-4.0348,3.2065,0;-1.0033,3.3177,0;-1.9417,2.9719,0;5.0191,4.0932,0;4.0807,4.4389,0;5.0685,5.6736,0;6.9885,12.4874,0;.9521,-1.8113,0;-2.0793,8.3355,0;-1.9551,-1.2359,0;-4.9865,7.7601,0;2.1735,.2869,0;-.1192,6.1078,0;-5.3424,2.3562,0;

Duplicates ChEBI3425

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3425.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3425.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3425.sdf

Formula	C₄₂H₆₈O₁₃
MW	780.99
InChIKey	FHOKVOIILRHONR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	128
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	18
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.91
logP	2.1348
PSA	215.83
MR	203.17
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-582.90936
PM7_Total_Energy_ev	-9915.83291
PM7_Electronic_Energy_ev	-131547.84863
PM7_Dipole_Debye	1.97423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	669.32
PM7_COSMO_Volue_cubic_ang	994.56
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	9.9
PM7_Global_Hardness_ev	4.95
PM7_Global_Softness_ev	0.20202020202020202
PM7_Chemical_Potential_ev	-4.122
PM7_Electronigativity_ev	4.122
PM7_Back_Donation_Energy_ev	-1.2375
PM7_Electrophilicity_ev	1.716250909090909
OPENEYE_Name	(3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-17-[(~{E},1~{R})-1,5-dimethyl-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES	C1=C2C(CCC(C2(C)C)O)C3(C(=O)CC4(C(CCC4(C3C1)C)C(C)CCC=C(C)COC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C(=C/CC[C@H]([C@H]3CC[C@@]4([C@]3(C)CC(=O)[C@@]3([C@H]4CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3
InChI_3D	1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1
AuxInfo	1/0/N:30,36,31,32,35,34,33,37,4,41,1,8,6,10,9,11,7,39,38,40,5,42,14,2,12,22,23,13,15,3,19,18,17,16,21,20,24,25,26,29,28,27,53,46,43,50,49,48,47,52,51,54,55,45,44/E:(3,4)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s1;s3;;;s8;s9;s2s8;s6;s9;s10;;;s16;s17;s16;s17;s19;s18;s20;s21;s2s15;s3s12s13;s7s14;s11s13s28;s5;s26;s26;s27;s28;s29;;s4;s5;s22;s23;s37;s14s36s41;d3;s23s24;s22s25;s15;s16;s17;s18;s19;s20;s21;s39;s24s38;s25s40;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s46;s47;s48;s49;s50;s51;s52;s53;/rC:8.9637,8.2588,0;8.1996,8.9038,0;6.1231,7.2378,0;3.2658,3.6734,0;2.4973,3.0337,0;8.789,7.2691,0;5.9478,6.2411,0;6.4806,9.2059,0;7.3164,3.9517,0;6.6627,10.1948,0;8.2657,4.2968,0;7.2536,8.5627,0;7.8445,6.926,0;6.5377,4.5994,0;7.6083,10.5372,0;;-3.0314,6.5242,0;-.8675,.4975,0;-3.8989,6.0267,0;.8675,.4975,0;-2.1639,6.0267,0;-3.8989,5.0215,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1639,5.0215,0;8.3717,9.8905,0;7.0718,7.5765,0;6.7207,5.5906,0;7.67,5.9356,0;2.667,2.0482,0;9.3113,9.5482,0;9.2504,11.4039,0;8.013,7.9141,0;7.484,4.9446,0;8.6662,6.0226,0;3.9573,5.5501,0;4.2042,3.3277,0;1.5589,3.3794,0;-4.5039,3.3794,0;-1.4725,3.1448,0;4.5499,4.2661,0;4.8956,5.2044,0;5.3589,7.8828,0;0,2.0104,0;-3.0314,4.5138,0;6.7373,12.055,0;1.1236,-1.3417,0;-1.9078,7.8658,0;-1.4629,-1.1481,0;-4.4943,7.6723,0;1.8525,.6702,0;-.4402,5.7245,0;-4.8496,2.441,0;1.2132,2.441,0;-1.8182,4.0831,0;9.4338,8.429,0;3.1809,4.1662,0;8.8755,6.7767,0;9.289,7.2689,0;5.478,6.4121,0;5.6975,5.8082,0;6.0114,9.3786,0;6.2307,8.7728,0;6.9342,3.6293,0;7.5669,3.519,0;6.5777,10.6876,0;6.1627,10.1977,0;8.4365,3.8268,0;8.7356,4.4676,0;7.3401,9.0552,0;7.3746,6.7554,0;6.2878,4.1663,0;7.9925,10.8571,0;-.321,-.3833,0;-3.3525,6.9075,0;-1.36,.5838,0;-4.3914,5.9403,0;1.0376,.0273,0;-1.9938,6.4969,0;-4.3912,5.1093,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.6717,5.1093,0;3.1598,2.1331,0;2.7519,1.5554,0;2.1743,1.9633,0;9.1401,9.0784,0;9.4824,10.018,0;9.7811,9.377,0;9.6828,11.1528,0;8.818,11.655,0;9.5015,11.8363,0;8.1819,7.4435,0;7.8442,8.3848,0;8.4837,8.0829,0;7.161,4.5629,0;7.807,5.3262,0;7.8657,4.6216,0;8.7097,5.5245,0;8.6227,6.5207,0;9.1643,6.0661,0;4.1301,6.0193,0;3.7844,5.0809,0;3.4881,5.723,0;4.0313,2.8586,0;4.6733,3.1549,0;1.7318,3.8486,0;1.0898,3.5522,0;-4.9731,3.5522,0;-4.0348,3.2065,0;-1.0033,3.3177,0;-1.9417,2.9719,0;5.0191,4.0932,0;4.0807,4.4389,0;5.0685,5.6736,0;6.9885,12.4874,0;.9521,-1.8113,0;-2.0793,8.3355,0;-1.9551,-1.2359,0;-4.9865,7.7601,0;2.1735,.2869,0;-.1192,6.1078,0;-5.3424,2.3562,0;
Duplicates	ChEBI3425
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3425.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3425.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3425.sdf