CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185828 (2527631)

Formula C₁₅H₂₄O

MW 220.35

InChIKey HPOOBNVRHNBKPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

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 0

XLogP3 0

XLogP 2.9

logP 3.4094

PSA 20.23

MR 70.2048

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.14214

PM7_Total_Energy_ev -2461.95541

PM7_Electronic_Energy_ev -18215.96893

PM7_Dipole_Debye 1.98136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev 0.453

PM7_COSMO_Area_square_ang 269.29

PM7_COSMO_Volue_cubic_ang 308.84

PM7_Electron_Affinity_ev -0.453

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 9.158

PM7_Global_Hardness_ev 4.579

PM7_Global_Softness_ev 0.21838829438742083

PM7_Chemical_Potential_ev -4.126

PM7_Electronigativity_ev 4.126

PM7_Back_Donation_Energy_ev -1.14475

PM7_Electrophilicity_ev 1.8589076217514742

OPENEYE_Name (2~{R})-2-[(1~{R},4~{R},4~{a}~{R},8~{a}~{R})-4,7-dimethyl-1,2,3,4,4~{a},8~{a}-hexahydronaphthalen-1-yl]propan-1-ol

SMILES C1=CC2C(C=C1C)C(CCC2C)C(C)CO

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

InChI 1/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6,8,11-16H,5,7,9H2,1-3H3

InChI_3D 1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6,8,11-16H,5,7,9H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1

AuxInfo 1/0/N:11,12,13,1,5,2,6,3,14,4,9,15,7,10,8,16/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;s2;s3s7;s5s7;s6s8;s4;s9;;;s10s13s14;s14;s1;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;3.7279,-1.8401,0;.8255,3.6123,0;2.2348,3.4944,0;1.4712,2.8487,0;2.9984,4.1401,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.3044,.2505,0;2.1697,.7573,0;2.2825,-.882,0;2.922,1.8959,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.6187,1.9369,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;1.2073,3.9351,0;.5027,3.9941,0;.4437,3.2894,0;1.912,3.8762,0;2.5577,3.1126,0;1.0894,2.5258,0;2.9097,4.6322,0;

Duplicates CHEMBL5185828

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185828.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185828.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185828.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	HPOOBNVRHNBKPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
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	0
XLogP3	0
XLogP	2.9
logP	3.4094
PSA	20.23
MR	70.2048
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.14214
PM7_Total_Energy_ev	-2461.95541
PM7_Electronic_Energy_ev	-18215.96893
PM7_Dipole_Debye	1.98136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	0.453
PM7_COSMO_Area_square_ang	269.29
PM7_COSMO_Volue_cubic_ang	308.84
PM7_Electron_Affinity_ev	-0.453
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	9.158
PM7_Global_Hardness_ev	4.579
PM7_Global_Softness_ev	0.21838829438742083
PM7_Chemical_Potential_ev	-4.126
PM7_Electronigativity_ev	4.126
PM7_Back_Donation_Energy_ev	-1.14475
PM7_Electrophilicity_ev	1.8589076217514742
OPENEYE_Name	(2~{R})-2-[(1~{R},4~{R},4~{a}~{R},8~{a}~{R})-4,7-dimethyl-1,2,3,4,4~{a},8~{a}-hexahydronaphthalen-1-yl]propan-1-ol
SMILES	C1=CC2C(C=C1C)C(CCC2C)C(C)CO
Canonical_SMILES	OC[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)C=C2)C)C
InChI	1/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6,8,11-16H,5,7,9H2,1-3H3
InChI_3D	1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6,8,11-16H,5,7,9H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1
AuxInfo	1/0/N:11,12,13,1,5,2,6,3,14,4,9,15,7,10,8,16/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;s2;s3s7;s5s7;s6s8;s4;s9;;;s10s13s14;s14;s1;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;3.7279,-1.8401,0;.8255,3.6123,0;2.2348,3.4944,0;1.4712,2.8487,0;2.9984,4.1401,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.3044,.2505,0;2.1697,.7573,0;2.2825,-.882,0;2.922,1.8959,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.6187,1.9369,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;1.2073,3.9351,0;.5027,3.9941,0;.4437,3.2894,0;1.912,3.8762,0;2.5577,3.1126,0;1.0894,2.5258,0;2.9097,4.6322,0;
Duplicates	CHEMBL5185828
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185828.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185828.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185828.sdf