CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186649 (101155)

Formula C₂₇H₄₆O₃

MW 418.66

InChIKey RLQDOQMQCAYWQZ-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 3

Chiral_Centers 11

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 1

XLogP3 0

XLogP 5.21

logP 5.3303

PSA 60.69

MR 125.938

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.6713

PM7_Total_Energy_ev -4824.9542

PM7_Electronic_Energy_ev -50384.59905

PM7_Dipole_Debye 4.7684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev 1.355

PM7_COSMO_Area_square_ang 437.26

PM7_COSMO_Volue_cubic_ang 572.05

PM7_Electron_Affinity_ev -1.355

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 10.942

PM7_Global_Hardness_ev 5.471

PM7_Global_Softness_ev 0.18278194114421495

PM7_Chemical_Potential_ev -4.116

PM7_Electronigativity_ev 4.116

PM7_Back_Donation_Energy_ev -1.36775

PM7_Electrophilicity_ev 1.5482961067446537

OPENEYE_Name (3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhex-5-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol

SMILES C=C(C)CCCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C

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

InChI 1/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h17-25,28-30H,1,6-15H2,2-5H3

InChI_3D 1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h17-25,28-30H,1,6-15H2,2-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:1,20,23,21,22,25,24,26,4,3,5,6,7,8,9,2,27,11,15,14,10,12,16,17,13,18,19,28,29,30/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s2;s18;s19;;s2;s24;s25;s14s23s26;s15;s16;s17;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:8.5731,6.0305,0;7.6327,6.3705,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;7.4568,7.3549,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.8681,5.726,0;6.1034,5.0815,0;5.3388,4.437,0;4.5742,3.7925,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;8.661,5.5383,0;8.9554,6.3528,0;6.5915,1.5055,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;7.949,7.4428,0;6.9646,7.267,0;7.3689,7.8471,0;.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;7.1903,5.3437,0;6.5458,6.1083,0;6.4257,4.6992,0;5.7812,5.4638,0;5.6611,4.0547,0;5.0166,4.8193,0;4.1919,3.4703,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI186649

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186649.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186649.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186649.sdf

Formula	C₂₇H₄₆O₃
MW	418.66
InChIKey	RLQDOQMQCAYWQZ-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	3
Chiral_Centers	11
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	1
XLogP3	0
XLogP	5.21
logP	5.3303
PSA	60.69
MR	125.938
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.6713
PM7_Total_Energy_ev	-4824.9542
PM7_Electronic_Energy_ev	-50384.59905
PM7_Dipole_Debye	4.7684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	1.355
PM7_COSMO_Area_square_ang	437.26
PM7_COSMO_Volue_cubic_ang	572.05
PM7_Electron_Affinity_ev	-1.355
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	10.942
PM7_Global_Hardness_ev	5.471
PM7_Global_Softness_ev	0.18278194114421495
PM7_Chemical_Potential_ev	-4.116
PM7_Electronigativity_ev	4.116
PM7_Back_Donation_Energy_ev	-1.36775
PM7_Electrophilicity_ev	1.5482961067446537
OPENEYE_Name	(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhex-5-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES	C=C(C)CCCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C
Canonical_SMILES	CC(=C)CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI	1/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h17-25,28-30H,1,6-15H2,2-5H3
InChI_3D	1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h17-25,28-30H,1,6-15H2,2-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:1,20,23,21,22,25,24,26,4,3,5,6,7,8,9,2,27,11,15,14,10,12,16,17,13,18,19,28,29,30/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s2;s18;s19;;s2;s24;s25;s14s23s26;s15;s16;s17;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:8.5731,6.0305,0;7.6327,6.3705,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;7.4568,7.3549,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.8681,5.726,0;6.1034,5.0815,0;5.3388,4.437,0;4.5742,3.7925,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;8.661,5.5383,0;8.9554,6.3528,0;6.5915,1.5055,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;7.949,7.4428,0;6.9646,7.267,0;7.3689,7.8471,0;.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;7.1903,5.3437,0;6.5458,6.1083,0;6.4257,4.6992,0;5.7812,5.4638,0;5.6611,4.0547,0;5.0166,4.8193,0;4.1919,3.4703,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI186649
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186649.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186649.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186649.sdf