CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102613_t1 (2759)

Formula C₁₂H₁₃NO

MW 187.24

InChIKey XPHJWWJZBAOGCK-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 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.2026

PSA 21.59

MR 61.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.93698

PM7_Total_Energy_ev -2129.61965

PM7_Electronic_Energy_ev -12639.82438

PM7_Dipole_Debye 1.84516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 224.22

PM7_COSMO_Volue_cubic_ang 237.19

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 2.4005102251838237

OPENEYE_Name (4~{S})-4-(4-methoxyphenyl)-3,4-dihydropyridine

SMILES c1cc(ccc1C2CC=NC=C2)OC

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

InChI 1/C12H13NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,8-9,11H,7H2,1H3

InChI_3D 1S/C12H13NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,8-9,11H,7H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:12,1,2,3,4,8,7,10,9,5,11,6,13,14/E:(2,3)(4,5)/rA:27cCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d8;s5s7s8;;d9s10;s6s12;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;4.0414,-3.4769,0;0,2.0104,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;1.36,.5838,0;1.0376,.0273,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.3012,1.7514,0;-.321,-.3833,0;3.955,-2.9845,0;4.1277,-3.9694,0;4.5339,-3.3906,0;

Duplicates CHEMBL102613_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t1.sdf

Formula	C₁₂H₁₃NO
MW	187.24
InChIKey	XPHJWWJZBAOGCK-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	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.2026
PSA	21.59
MR	61.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.93698
PM7_Total_Energy_ev	-2129.61965
PM7_Electronic_Energy_ev	-12639.82438
PM7_Dipole_Debye	1.84516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	224.22
PM7_COSMO_Volue_cubic_ang	237.19
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	2.4005102251838237
OPENEYE_Name	(4~{S})-4-(4-methoxyphenyl)-3,4-dihydropyridine
SMILES	c1cc(ccc1C2CC=NC=C2)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1CC=NC=C1
InChI	1/C12H13NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,8-9,11H,7H2,1H3
InChI_3D	1S/C12H13NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,8-9,11H,7H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:12,1,2,3,4,8,7,10,9,5,11,6,13,14/E:(2,3)(4,5)/rA:27cCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d8;s5s7s8;;d9s10;s6s12;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;4.0414,-3.4769,0;0,2.0104,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;1.36,.5838,0;1.0376,.0273,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.3012,1.7514,0;-.321,-.3833,0;3.955,-2.9845,0;4.1277,-3.9694,0;4.5339,-3.3906,0;
Duplicates	CHEMBL102613_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102613_t1.sdf