CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197215 (2540076)

Formula C₁₅H₂₀O

MW 216.32

InChIKey XMFUQFQBOIXATN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 2.81

logP 3.514

PSA 20.23

MR 69.5478

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.93325

PM7_Total_Energy_ev -2407.99177

PM7_Electronic_Energy_ev -16915.6768

PM7_Dipole_Debye 2.15158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 261.74

PM7_COSMO_Volue_cubic_ang 293.71

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.1505

PM7_Electronigativity_ev 4.1505

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 1.9694352635189207

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

SMILES c1cc(cc2c1C(CC=C2C(C)CO)C)C

Canonical_SMILES OC[C@@H](C1=CC[C@H](c2c1cc(C)cc2)C)C

InChI 1/C15H20O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6-8,11-12,16H,5,9H2,1-3H3

InChI_3D 1S/C15H20O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6-8,11-12,16H,5,9H2,1-3H3/t11-,12+/m1/s1

AuxInfo 1/0/N:11,12,13,2,9,1,7,3,14,6,10,15,5,8,4,16/rA:36cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s7;s5s9;s6;s10;;;s8s13s14;s14;s1;s2;s3;s7;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8653,-.5012,0;1.9555,2.276,0;2.6035,-3.2489,0;3.6036,-2.249,0;2.6036,-2.2489,0;4.6036,-2.2491,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;3.9078,-.2479,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.1035,-3.2488,0;3.1035,-3.249,0;2.6034,-3.7489,0;3.6035,-2.749,0;3.6037,-1.749,0;2.1036,-2.2488,0;4.8535,-2.6822,0;

Duplicates CHEMBL5197215

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197215.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197215.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197215.sdf

Formula	C₁₅H₂₀O
MW	216.32
InChIKey	XMFUQFQBOIXATN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	2.81
logP	3.514
PSA	20.23
MR	69.5478
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.93325
PM7_Total_Energy_ev	-2407.99177
PM7_Electronic_Energy_ev	-16915.6768
PM7_Dipole_Debye	2.15158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	261.74
PM7_COSMO_Volue_cubic_ang	293.71
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.1505
PM7_Electronigativity_ev	4.1505
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	1.9694352635189207
OPENEYE_Name	(2~{R})-2-[(4~{R})-4,7-dimethyl-3,4-dihydronaphthalen-1-yl]propan-1-ol
SMILES	c1cc(cc2c1C(CC=C2C(C)CO)C)C
Canonical_SMILES	OC[C@@H](C1=CC[C@H](c2c1cc(C)cc2)C)C
InChI	1/C15H20O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6-8,11-12,16H,5,9H2,1-3H3
InChI_3D	1S/C15H20O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6-8,11-12,16H,5,9H2,1-3H3/t11-,12+/m1/s1
AuxInfo	1/0/N:11,12,13,2,9,1,7,3,14,6,10,15,5,8,4,16/rA:36cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s7;s5s9;s6;s10;;;s8s13s14;s14;s1;s2;s3;s7;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8653,-.5012,0;1.9555,2.276,0;2.6035,-3.2489,0;3.6036,-2.249,0;2.6036,-2.2489,0;4.6036,-2.2491,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;3.9078,-.2479,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.1035,-3.2488,0;3.1035,-3.249,0;2.6034,-3.7489,0;3.6035,-2.749,0;3.6037,-1.749,0;2.1036,-2.2488,0;4.8535,-2.6822,0;
Duplicates	CHEMBL5197215
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197215.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197215.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197215.sdf