CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192753_s0 (2535183)

Formula C₁₄H₁₅NO₂

MW 229.28

InChIKey CZSPHAPWHCFCGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.3663

PSA 42.35

MR 66.1508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.62744

PM7_Total_Energy_ev -2698.18367

PM7_Electronic_Energy_ev -16814.28665

PM7_Dipole_Debye 4.32121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 268.05

PM7_COSMO_Volue_cubic_ang 287.48

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 2.3815333094949938

OPENEYE_Name (1~{S})-1-(4-methoxyphenyl)-2-(3-pyridyl)ethanol

SMILES c1cc(cnc1)CC(c2ccc(cc2)OC)O

Canonical_SMILES COc1ccc(cc1)[C@H](Cc1cccnc1)O

InChI 1/C14H15NO2/c1-17-13-6-4-12(5-7-13)14(16)9-11-3-2-8-15-10-11/h2-8,10,14,16H,9H2,1H3

InChI_3D 1S/C14H15NO2/c1-17-13-6-4-12(5-7-13)14(16)9-11-3-2-8-15-10-11/h2-8,10,14,16H,9H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:12,1,2,3,4,5,6,7,13,8,10,9,11,14,15,16,17/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s10;s9s13;d7s8;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;;3.459,-2.0063,0;4.3287,-.505,0;4.3288,-2.5102,0;5.1985,-1.0089,0;-.8675,1.5027,0;.8675,1.5027,0;3.4634,-1.0063,0;.8675,.4975,0;5.203,-2.014,0;6.0668,-3.5152,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;2.0968,-1.3703,0;6.0683,-2.5152,0;-1.3001,.2469,0;0,-.5,0;3.0253,-2.255,0;4.3287,-.005,0;4.3266,-3.0101,0;5.6312,-.7582,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5668,-3.5145,0;6.5668,-3.516,0;6.0661,-4.0152,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;1.5968,-1.3696,0;

Duplicates CHEMBL5192753_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192753_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192753_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192753_s0.sdf

Formula	C₁₄H₁₅NO₂
MW	229.28
InChIKey	CZSPHAPWHCFCGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.3663
PSA	42.35
MR	66.1508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.62744
PM7_Total_Energy_ev	-2698.18367
PM7_Electronic_Energy_ev	-16814.28665
PM7_Dipole_Debye	4.32121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	268.05
PM7_COSMO_Volue_cubic_ang	287.48
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	2.3815333094949938
OPENEYE_Name	(1~{S})-1-(4-methoxyphenyl)-2-(3-pyridyl)ethanol
SMILES	c1cc(cnc1)CC(c2ccc(cc2)OC)O
Canonical_SMILES	COc1ccc(cc1)[C@H](Cc1cccnc1)O
InChI	1/C14H15NO2/c1-17-13-6-4-12(5-7-13)14(16)9-11-3-2-8-15-10-11/h2-8,10,14,16H,9H2,1H3
InChI_3D	1S/C14H15NO2/c1-17-13-6-4-12(5-7-13)14(16)9-11-3-2-8-15-10-11/h2-8,10,14,16H,9H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:12,1,2,3,4,5,6,7,13,8,10,9,11,14,15,16,17/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s10;s9s13;d7s8;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;;3.459,-2.0063,0;4.3287,-.505,0;4.3288,-2.5102,0;5.1985,-1.0089,0;-.8675,1.5027,0;.8675,1.5027,0;3.4634,-1.0063,0;.8675,.4975,0;5.203,-2.014,0;6.0668,-3.5152,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;2.0968,-1.3703,0;6.0683,-2.5152,0;-1.3001,.2469,0;0,-.5,0;3.0253,-2.255,0;4.3287,-.005,0;4.3266,-3.0101,0;5.6312,-.7582,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5668,-3.5145,0;6.5668,-3.516,0;6.0661,-4.0152,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;1.5968,-1.3696,0;
Duplicates	CHEMBL5192753_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192753_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192753_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192753_s0.sdf