CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108194_s0 (8756)

Formula C₁₉H₂₀O

MW 264.37

InChIKey VPCQDRWWNWMTLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.5896

PSA 20.23

MR 83.958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.09179

PM7_Total_Energy_ev -2899.75061

PM7_Electronic_Energy_ev -22294.8161

PM7_Dipole_Debye 1.77497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 289.65

PM7_COSMO_Volue_cubic_ang 331.76

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.2909965352449224

OPENEYE_Name (6~{R},6~{a}~{S})-6,10-dimethyl-5,6,6~{a},7-tetrahydro-4~{H}-benzo[a]phenalen-11-ol

SMILES c1cc-2c3c(c1)CCC(C3Cc4c2c(c(cc4)C)O)C

Canonical_SMILES C[C@@H]1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)C

InChI 1/C19H20O/c1-11-6-8-13-4-3-5-15-17(13)16(11)10-14-9-7-12(2)19(20)18(14)15/h3-5,7,9,11,16,20H,6,8,10H2,1-2H3

InChI_3D 1S/C19H20O/c1-11-6-8-13-4-3-5-15-17(13)16(11)10-14-9-7-12(2)19(20)18(14)15/h3-5,7,9,11,16,20H,6,8,10H2,1-2H3/t11-,16+/m1/s1

AuxInfo 1/0/N:19,18,1,3,2,15,5,14,4,13,17,11,9,8,6,16,10,7,12,20/rA:40cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;s4d7;d3;d6s9;s5;s7d11;s8;s9;s14;s10s13;s15s16;s11;s17;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:3.473,3.0368,0;2.604,2.5267,0;4.3484,2.5419,0;.8749,-.5054,0;;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;.8727,1.5179,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;4.3788,-.4915,0;-1.5144,1.8872,0;5.511,-1.8259,0;.8697,2.5179,0;3.4689,3.5368,0;2.1684,2.7721,0;4.7795,2.7952,0;.876,-1.0054,0;-.4332,-.2496,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;4.0595,-.8763,0;-1.7643,1.4541,0;-1.2645,2.3203,0;-1.9475,2.1371,0;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;.4359,2.7666,0;

Duplicates CHEMBL108194_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108194_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108194_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108194_s0.sdf

Formula	C₁₉H₂₀O
MW	264.37
InChIKey	VPCQDRWWNWMTLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.5896
PSA	20.23
MR	83.958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.09179
PM7_Total_Energy_ev	-2899.75061
PM7_Electronic_Energy_ev	-22294.8161
PM7_Dipole_Debye	1.77497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	289.65
PM7_COSMO_Volue_cubic_ang	331.76
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.2909965352449224
OPENEYE_Name	(6~{R},6~{a}~{S})-6,10-dimethyl-5,6,6~{a},7-tetrahydro-4~{H}-benzo[a]phenalen-11-ol
SMILES	c1cc-2c3c(c1)CCC(C3Cc4c2c(c(cc4)C)O)C
Canonical_SMILES	C[C@@H]1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)C
InChI	1/C19H20O/c1-11-6-8-13-4-3-5-15-17(13)16(11)10-14-9-7-12(2)19(20)18(14)15/h3-5,7,9,11,16,20H,6,8,10H2,1-2H3
InChI_3D	1S/C19H20O/c1-11-6-8-13-4-3-5-15-17(13)16(11)10-14-9-7-12(2)19(20)18(14)15/h3-5,7,9,11,16,20H,6,8,10H2,1-2H3/t11-,16+/m1/s1
AuxInfo	1/0/N:19,18,1,3,2,15,5,14,4,13,17,11,9,8,6,16,10,7,12,20/rA:40cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;s4d7;d3;d6s9;s5;s7d11;s8;s9;s14;s10s13;s15s16;s11;s17;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:3.473,3.0368,0;2.604,2.5267,0;4.3484,2.5419,0;.8749,-.5054,0;;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;.8727,1.5179,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;4.3788,-.4915,0;-1.5144,1.8872,0;5.511,-1.8259,0;.8697,2.5179,0;3.4689,3.5368,0;2.1684,2.7721,0;4.7795,2.7952,0;.876,-1.0054,0;-.4332,-.2496,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;4.0595,-.8763,0;-1.7643,1.4541,0;-1.2645,2.3203,0;-1.9475,2.1371,0;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;.4359,2.7666,0;
Duplicates	CHEMBL108194_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108194_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108194_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108194_s0.sdf