CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102613_t0 (2758)

Formula C₁₂H₁₃NO

MW 187.24

InChIKey PAFICVZRCHVRHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.7382

PSA 21.26

MR 60.7827

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.60409

PM7_Total_Energy_ev -2129.6325

PM7_Electronic_Energy_ev -12542.5846

PM7_Dipole_Debye 3.34547

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.876

PM7_LUMO_Energy_ev 0.394

PM7_COSMO_Area_square_ang 226.17

PM7_COSMO_Volue_cubic_ang 236.95

PM7_Electron_Affinity_ev -0.394

PM7_Ionization_Energy_ev 7.876

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -3.741

PM7_Electronigativity_ev 3.741

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 1.6922709794437727

OPENEYE_Name 4-(4-methoxyphenyl)-1,4-dihydropyridine

SMILES c1cc(ccc1C2C=CNC=C2)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1C=CNC=C1

InChI 1/C12H13NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-9,11,13H,1H3

InChI_3D 1S/C12H13NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-9,11,13H,1H3

AuxInfo 1/0/N:12,1,2,3,4,7,8,9,10,5,11,6,13,14/E:(2,3)(4,5)(6,7)(8,9)/rA:27nCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s5s7s8;;s9s10;s6s12;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:1.6265,-.5911,0;.2964,-1.7051,0;2.2719,-1.3618,0;.9418,-2.4757,0;.642,-.7667,0;1.9328,-2.308,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.5598,-2.9019,0;0,2.0104,0;2.5749,-3.0746,0;1.7973,-.1212,0;-.1962,-1.7907,0;2.7642,-1.274,0;.7689,-2.9449,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;3.4735,-2.4095,0;3.6462,-3.3944,0;4.0523,-2.8156,0;0,2.5104,0;

Duplicates CHEMBL102613_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t0.sdf

Formula	C₁₂H₁₃NO
MW	187.24
InChIKey	PAFICVZRCHVRHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.7382
PSA	21.26
MR	60.7827
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.60409
PM7_Total_Energy_ev	-2129.6325
PM7_Electronic_Energy_ev	-12542.5846
PM7_Dipole_Debye	3.34547
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.876
PM7_LUMO_Energy_ev	0.394
PM7_COSMO_Area_square_ang	226.17
PM7_COSMO_Volue_cubic_ang	236.95
PM7_Electron_Affinity_ev	-0.394
PM7_Ionization_Energy_ev	7.876
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-3.741
PM7_Electronigativity_ev	3.741
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	1.6922709794437727
OPENEYE_Name	4-(4-methoxyphenyl)-1,4-dihydropyridine
SMILES	c1cc(ccc1C2C=CNC=C2)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1C=CNC=C1
InChI	1/C12H13NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-9,11,13H,1H3
InChI_3D	1S/C12H13NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-9,11,13H,1H3
AuxInfo	1/0/N:12,1,2,3,4,7,8,9,10,5,11,6,13,14/E:(2,3)(4,5)(6,7)(8,9)/rA:27nCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s5s7s8;;s9s10;s6s12;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:1.6265,-.5911,0;.2964,-1.7051,0;2.2719,-1.3618,0;.9418,-2.4757,0;.642,-.7667,0;1.9328,-2.308,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.5598,-2.9019,0;0,2.0104,0;2.5749,-3.0746,0;1.7973,-.1212,0;-.1962,-1.7907,0;2.7642,-1.274,0;.7689,-2.9449,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;3.4735,-2.4095,0;3.6462,-3.3944,0;4.0523,-2.8156,0;0,2.5104,0;
Duplicates	CHEMBL102613_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t0.sdf