CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3168 (1066)

Formula C₂₈H₄₆O

MW 398.67

InChIKey OILXMJHPFNGGTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.94

logP 7.4107

PSA 20.23

MR 127.948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.58247

PM7_Total_Energy_ev -4357.11191

PM7_Electronic_Energy_ev -44311.7585

PM7_Dipole_Debye 2.2834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev 1.231

PM7_COSMO_Area_square_ang 443.49

PM7_COSMO_Volue_cubic_ang 567.74

PM7_Electron_Affinity_ev -1.231

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 10.47

PM7_Global_Hardness_ev 5.235

PM7_Global_Softness_ev 0.19102196752626552

PM7_Chemical_Potential_ev -4.004

PM7_Electronigativity_ev 4.004

PM7_Back_Donation_Energy_ev -1.30875

PM7_Electrophilicity_ev 1.5312336198662846

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C=CC(C)C(C)C)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C

InChI 1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3

InChI_3D 1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1

AuxInfo 1/0/N:24,25,23,22,20,21,4,3,1,5,9,7,10,8,11,12,6,28,27,26,2,17,13,16,15,14,18,19,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;;s3s16s22;s4s23;s24s25s27;s17;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:2.6037,-.4989,0;1.7371,0,0;5.3388,4.437,0;5.163,5.4214,0;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;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;-.5953,-1.6456,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;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;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;-1.0876,-1.7334,0;

Duplicates ChEBI3168;ChEBI155905

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3168.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3168.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3168.sdf

Formula	C₂₈H₄₆O
MW	398.67
InChIKey	OILXMJHPFNGGTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.94
logP	7.4107
PSA	20.23
MR	127.948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.58247
PM7_Total_Energy_ev	-4357.11191
PM7_Electronic_Energy_ev	-44311.7585
PM7_Dipole_Debye	2.2834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	1.231
PM7_COSMO_Area_square_ang	443.49
PM7_COSMO_Volue_cubic_ang	567.74
PM7_Electron_Affinity_ev	-1.231
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	10.47
PM7_Global_Hardness_ev	5.235
PM7_Global_Softness_ev	0.19102196752626552
PM7_Chemical_Potential_ev	-4.004
PM7_Electronigativity_ev	4.004
PM7_Back_Donation_Energy_ev	-1.30875
PM7_Electrophilicity_ev	1.5312336198662846
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C=CC(C)C(C)C)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C
InChI	1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3
InChI_3D	1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
AuxInfo	1/0/N:24,25,23,22,20,21,4,3,1,5,9,7,10,8,11,12,6,28,27,26,2,17,13,16,15,14,18,19,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;;s3s16s22;s4s23;s24s25s27;s17;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:2.6037,-.4989,0;1.7371,0,0;5.3388,4.437,0;5.163,5.4214,0;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;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;-.5953,-1.6456,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;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;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;-1.0876,-1.7334,0;
Duplicates	ChEBI3168;ChEBI155905
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3168.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3168.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3168.sdf