CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191814 (105563)

Formula C₃₈H₅₆O₄

MW 576.86

InChIKey SWIWTAJTJOYCTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.86

logP 9.6132

PSA 55.76

MR 176.286

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.82145

PM7_Total_Energy_ev -6605.9554

PM7_Electronic_Energy_ev -70062.24651

PM7_Dipole_Debye 1.40309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 625.22

PM7_COSMO_Volue_cubic_ang 768.97

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 2.8005596034696407

OPENEYE_Name [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2CC3=CCC4C(C3(CC2)C)CCC5(C4CCC5C(C)CCC(C)C(C)C)C)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)C)C)C)C2)C)ccc1O

InChI 1/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3

InChI_3D 1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,29+,30+,31-,32+,33+,37+,38-/m1/s1

AuxInfo 1/0/N:30,31,32,29,27,28,33,35,34,1,9,7,12,16,14,2,10,17,15,18,19,3,13,37,38,36,4,8,24,20,23,22,21,5,6,11,25,26,40,39,41,42/E:(1,2)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s10;s7;s8;;;s14;;s17;s15;s12;s15s20;s14s20;s16;s13s17;s8s18s21;s19s22s23;s25;s26;;;;;;;s34;s23s29s34;s30s31;s32s35s37;d11;s5;s6s33;s11s24;s1;s2;s3;s7;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s37;s38;s40;/rC:-2.6014,-4.6432,0;-2.9375,-5.5851,0;-4.234,-4.0554,0;-3.2446,-3.8775,0;-3.9269,-5.763,0;-4.5801,-4.9991,0;2.6037,-.4989,0;1.7371,0,0;-2.9044,-2.9371,0;-1.92,-2.7616,0;-1.5798,-1.8212,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;4.0499,5.9662,0;4.17,7.3753,0;6.2236,6.4906,0;-5.9031,-6.1169,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;4.8145,6.6107,0;5.459,5.8461,0;-2.2241,-1.0564,0;-4.2629,-6.7049,0;-5.5643,-5.1761,0;-.5953,-1.6456,0;-2.1093,-4.5547,0;-2.6143,-5.9665,0;-4.5555,-3.6725,0;2.6036,-.9989,0;-3.2266,-2.5547,0;-1.5978,-3.1439,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;4.3721,5.5839,0;3.7276,6.3485,0;3.6675,5.644,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;5.9013,6.8729,0;6.5458,6.1083,0;6.6059,6.8128,0;-6.3736,-5.9475,0;-5.4327,-6.2863,0;-6.0725,-6.5873,0;5.6611,4.0547,0;5.0166,4.8193,0;6.4257,4.6992,0;6.4857,5.4037,0;4.1919,3.4703,0;5.1968,6.933,0;5.0766,5.5239,0;-3.9391,-7.0858,0;

Duplicates ChEBI191814

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191814.sdf

Formula	C₃₈H₅₆O₄
MW	576.86
InChIKey	SWIWTAJTJOYCTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.86
logP	9.6132
PSA	55.76
MR	176.286
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.82145
PM7_Total_Energy_ev	-6605.9554
PM7_Electronic_Energy_ev	-70062.24651
PM7_Dipole_Debye	1.40309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	625.22
PM7_COSMO_Volue_cubic_ang	768.97
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	2.8005596034696407
OPENEYE_Name	[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2CC3=CCC4C(C3(CC2)C)CCC5(C4CCC5C(C)CCC(C)C(C)C)C)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)C)C)C)C2)C)ccc1O
InChI	1/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3
InChI_3D	1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,29+,30+,31-,32+,33+,37+,38-/m1/s1
AuxInfo	1/0/N:30,31,32,29,27,28,33,35,34,1,9,7,12,16,14,2,10,17,15,18,19,3,13,37,38,36,4,8,24,20,23,22,21,5,6,11,25,26,40,39,41,42/E:(1,2)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s10;s7;s8;;;s14;;s17;s15;s12;s15s20;s14s20;s16;s13s17;s8s18s21;s19s22s23;s25;s26;;;;;;;s34;s23s29s34;s30s31;s32s35s37;d11;s5;s6s33;s11s24;s1;s2;s3;s7;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s37;s38;s40;/rC:-2.6014,-4.6432,0;-2.9375,-5.5851,0;-4.234,-4.0554,0;-3.2446,-3.8775,0;-3.9269,-5.763,0;-4.5801,-4.9991,0;2.6037,-.4989,0;1.7371,0,0;-2.9044,-2.9371,0;-1.92,-2.7616,0;-1.5798,-1.8212,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;4.0499,5.9662,0;4.17,7.3753,0;6.2236,6.4906,0;-5.9031,-6.1169,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;4.8145,6.6107,0;5.459,5.8461,0;-2.2241,-1.0564,0;-4.2629,-6.7049,0;-5.5643,-5.1761,0;-.5953,-1.6456,0;-2.1093,-4.5547,0;-2.6143,-5.9665,0;-4.5555,-3.6725,0;2.6036,-.9989,0;-3.2266,-2.5547,0;-1.5978,-3.1439,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;4.3721,5.5839,0;3.7276,6.3485,0;3.6675,5.644,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;5.9013,6.8729,0;6.5458,6.1083,0;6.6059,6.8128,0;-6.3736,-5.9475,0;-5.4327,-6.2863,0;-6.0725,-6.5873,0;5.6611,4.0547,0;5.0166,4.8193,0;6.4257,4.6992,0;6.4857,5.4037,0;4.1919,3.4703,0;5.1968,6.933,0;5.0766,5.5239,0;-3.9391,-7.0858,0;
Duplicates	ChEBI191814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191814.sdf