CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111948_t0 (13061)

Formula C₁₇H₁₇N₃O

MW 279.34

InChIKey JRSXRUJLIONKAG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.9035

PSA 50.68

MR 83.9647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.96686

PM7_Total_Energy_ev -3171.07742

PM7_Electronic_Energy_ev -23097.35999

PM7_Dipole_Debye 3.05092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 310.78

PM7_COSMO_Volue_cubic_ang 343.34

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 2.6804570183702308

OPENEYE_Name 1-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3-(m-tolyl)pyridin-2-one

SMILES c1cc(cc(c1)C)c2cccn(c2=O)Cc3c(nc[nH]3)C

Canonical_SMILES Cc1cccc(c1)c1cccn(c1=O)Cc1[nH]cnc1C

InChI 1/C17H17N3O/c1-12-5-3-6-14(9-12)15-7-4-8-20(17(15)21)10-16-13(2)18-11-19-16/h3-9,11H,10H2,1-2H3,(H,18,19)/f/h19H

InChI_3D 1S/C17H17N3O/c1-12-5-3-6-14(9-12)15-7-4-8-20(17(15)21)10-16-13(2)18-11-19-16/h3-9,11H,10H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:15,16,1,10,3,2,11,12,4,17,5,7,8,6,13,9,14,18,19,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;;s10;d10;s6d11;s13;s7;s8;s9;d5s8;s5s9;s12s14s17;d14;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:2.5959,-1.5088,0;1.7328,-1.0038,0;3.4679,-1.0087,0;2.6048,.4963,0;.4999,5.5509,0;1.7328,-.0038,0;3.4768,-.0036,0;-.8108,4.5957,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;4.3442,.4938,0;-1.7613,4.2851,0;0,3.0104,0;-.5017,5.5482,0;.811,4.5959,0;0,2.0104,0;1.735,2.0001,0;2.5938,-2.0088,0;1.2991,-1.2525,0;3.8995,-1.2613,0;2.6048,.9963,0;.7931,5.9559,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.593,.0601,0;4.0955,.9276,0;4.778,.7426,0;-1.9167,4.7604,0;-1.606,3.8098,0;-2.2366,4.1298,0;-.5,3.0104,0;.5,3.0104,0;1.2864,4.4408,0;

Duplicates CHEMBL111948_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t0.sdf

Formula	C₁₇H₁₇N₃O
MW	279.34
InChIKey	JRSXRUJLIONKAG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.9035
PSA	50.68
MR	83.9647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.96686
PM7_Total_Energy_ev	-3171.07742
PM7_Electronic_Energy_ev	-23097.35999
PM7_Dipole_Debye	3.05092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	310.78
PM7_COSMO_Volue_cubic_ang	343.34
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	2.6804570183702308
OPENEYE_Name	1-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3-(m-tolyl)pyridin-2-one
SMILES	c1cc(cc(c1)C)c2cccn(c2=O)Cc3c(nc[nH]3)C
Canonical_SMILES	Cc1cccc(c1)c1cccn(c1=O)Cc1[nH]cnc1C
InChI	1/C17H17N3O/c1-12-5-3-6-14(9-12)15-7-4-8-20(17(15)21)10-16-13(2)18-11-19-16/h3-9,11H,10H2,1-2H3,(H,18,19)/f/h19H
InChI_3D	1S/C17H17N3O/c1-12-5-3-6-14(9-12)15-7-4-8-20(17(15)21)10-16-13(2)18-11-19-16/h3-9,11H,10H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:15,16,1,10,3,2,11,12,4,17,5,7,8,6,13,9,14,18,19,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;;s10;d10;s6d11;s13;s7;s8;s9;d5s8;s5s9;s12s14s17;d14;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:2.5959,-1.5088,0;1.7328,-1.0038,0;3.4679,-1.0087,0;2.6048,.4963,0;.4999,5.5509,0;1.7328,-.0038,0;3.4768,-.0036,0;-.8108,4.5957,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;4.3442,.4938,0;-1.7613,4.2851,0;0,3.0104,0;-.5017,5.5482,0;.811,4.5959,0;0,2.0104,0;1.735,2.0001,0;2.5938,-2.0088,0;1.2991,-1.2525,0;3.8995,-1.2613,0;2.6048,.9963,0;.7931,5.9559,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.593,.0601,0;4.0955,.9276,0;4.778,.7426,0;-1.9167,4.7604,0;-1.606,3.8098,0;-2.2366,4.1298,0;-.5,3.0104,0;.5,3.0104,0;1.2864,4.4408,0;
Duplicates	CHEMBL111948_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t0.sdf