CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191938 (105652)

Formula C₂₇H₄₆O₃

MW 418.66

InChIKey IIGMATMTMWUMJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.3303

PSA 60.69

MR 125.938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.5838

PM7_Total_Energy_ev -4825.27329

PM7_Electronic_Energy_ev -48735.21081

PM7_Dipole_Debye 2.91164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev 1.184

PM7_COSMO_Area_square_ang 447.95

PM7_COSMO_Volue_cubic_ang 567.14

PM7_Electron_Affinity_ev -1.184

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 10.489

PM7_Global_Hardness_ev 5.2445

PM7_Global_Softness_ev 0.19067594622938316

PM7_Chemical_Potential_ev -4.0605

PM7_Electronigativity_ev 4.0605

PM7_Back_Donation_Energy_ev -1.311125

PM7_Electrophilicity_ev 1.571900109638669

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-17-[(1~{S},2~{S})-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-diol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC(C4C(C)C(CCC(C)C)O)O)C)C)O

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

InChI 1/C27H46O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-25,28-30H,6,8-15H2,1-5H3

InChI_3D 1S/C27H46O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-25,28-30H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,1,3,24,6,5,7,8,4,9,26,25,2,14,10,11,12,27,15,13,16,17,28,30,29/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s3;s5s10;s9s10;;s4s6;s9s13;s2s7s11;s8s12s13;s16;s17;;;;;s23;s13s20;s21s22s23;s24s25;s14;s15;s27;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;8.2772,5.6058,0;8.3973,7.015,0;6.8681,5.726,0;6.1034,5.0815,0;4.5742,3.7925,0;7.6327,6.3705,0;5.3388,4.437,0;-.5953,-1.6456,0;6.439,3.4544,0;4.6943,5.2016,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.585,2.428,0;.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;3.6075,4.9394,0;4.312,4.8794,0;7.8949,5.2836,0;8.6595,5.9281,0;8.5994,5.2235,0;8.075,7.3973,0;8.7195,6.6326,0;8.7796,7.3372,0;7.1903,5.3437,0;6.5458,6.1083,0;5.7812,5.4638,0;6.4257,4.6992,0;4.1919,3.4703,0;7.3104,6.7528,0;5.6611,4.0547,0;-1.0876,-1.7334,0;6.9318,3.539,0;4.8643,5.6718,0;

Duplicates ChEBI191938

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191938.sdf

Formula	C₂₇H₄₆O₃
MW	418.66
InChIKey	IIGMATMTMWUMJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.3303
PSA	60.69
MR	125.938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.5838
PM7_Total_Energy_ev	-4825.27329
PM7_Electronic_Energy_ev	-48735.21081
PM7_Dipole_Debye	2.91164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	1.184
PM7_COSMO_Area_square_ang	447.95
PM7_COSMO_Volue_cubic_ang	567.14
PM7_Electron_Affinity_ev	-1.184
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	10.489
PM7_Global_Hardness_ev	5.2445
PM7_Global_Softness_ev	0.19067594622938316
PM7_Chemical_Potential_ev	-4.0605
PM7_Electronigativity_ev	4.0605
PM7_Back_Donation_Energy_ev	-1.311125
PM7_Electrophilicity_ev	1.571900109638669
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-17-[(1~{S},2~{S})-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-diol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC(C4C(C)C(CCC(C)C)O)O)C)C)O
Canonical_SMILES	CC(CC[C@@H]([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O)C
InChI	1/C27H46O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-25,28-30H,6,8-15H2,1-5H3
InChI_3D	1S/C27H46O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-25,28-30H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,1,3,24,6,5,7,8,4,9,26,25,2,14,10,11,12,27,15,13,16,17,28,30,29/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s3;s5s10;s9s10;;s4s6;s9s13;s2s7s11;s8s12s13;s16;s17;;;;;s23;s13s20;s21s22s23;s24s25;s14;s15;s27;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;8.2772,5.6058,0;8.3973,7.015,0;6.8681,5.726,0;6.1034,5.0815,0;4.5742,3.7925,0;7.6327,6.3705,0;5.3388,4.437,0;-.5953,-1.6456,0;6.439,3.4544,0;4.6943,5.2016,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.585,2.428,0;.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;3.6075,4.9394,0;4.312,4.8794,0;7.8949,5.2836,0;8.6595,5.9281,0;8.5994,5.2235,0;8.075,7.3973,0;8.7195,6.6326,0;8.7796,7.3372,0;7.1903,5.3437,0;6.5458,6.1083,0;5.7812,5.4638,0;6.4257,4.6992,0;4.1919,3.4703,0;7.3104,6.7528,0;5.6611,4.0547,0;-1.0876,-1.7334,0;6.9318,3.539,0;4.8643,5.6718,0;
Duplicates	ChEBI191938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191938.sdf