CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197461 (2540333)

Formula C₁₄H₁₅N₃O

MW 241.29

InChIKey YCRWKNNLDQMMPC-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.7271

PSA 54.88

MR 71.1442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.51929

PM7_Total_Energy_ev -2776.03898

PM7_Electronic_Energy_ev -18545.09564

PM7_Dipole_Debye 3.04956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 275.78

PM7_COSMO_Volue_cubic_ang 298.58

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.830223461195361

OPENEYE_Name 2,4,6-trimethyl-~{N}-pyrimidin-2-yl-benzamide

SMILES c1cnc(nc1)NC(=O)c2c(cc(cc2C)C)C

Canonical_SMILES Cc1cc(C)c(c(c1)C)C(=O)Nc1ncccn1

InChI 1/C14H15N3O/c1-9-7-10(2)12(11(3)8-9)13(18)17-14-15-5-4-6-16-14/h4-8H,1-3H3,(H,15,16,17,18)/f/h17H

InChI_3D 1S/C14H15N3O/c1-9-7-10(2)12(11(3)8-9)13(18)17-14-15-5-4-6-16-14/h4-8H,1-3H3,(H,15,16,17,18)

AuxInfo 1/1/N:12,13,14,1,4,5,2,3,7,8,9,6,11,10,15,16,17,18/E:(2,3)(5,6)(7,8)(10,11)(15,16)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;;d1;s1;;d2s3;s2d6;d3s6;;s6;s7;s8;s9;s4d10;d5s10;s10s11;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;/rC:;5.8583,3.363,0;4.9995,4.8707,0;0,1.0051,0;.8674,-.4976,0;4.1232,3.3732,0;5.8671,4.363,0;4.9908,2.8655,0;4.1232,4.3784,0;1.7348,1.0051,0;2.6052,2.5026,0;6.7367,4.8567,0;4.9864,1.8655,0;3.2601,4.8834,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;-.4327,-.2506,0;6.2899,3.1105,0;5.0039,5.3707,0;-.4337,1.2538,0;.8674,-.9976,0;6.9835,4.4218,0;6.4899,5.2915,0;7.1715,5.1035,0;4.4864,1.8677,0;5.4864,1.8633,0;4.9842,1.3655,0;3.5126,5.3149,0;3.0075,4.4519,0;2.8285,5.1359,0;3.0346,1.2513,0;

Duplicates CHEMBL5197461

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197461.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197461.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197461.sdf

Formula	C₁₄H₁₅N₃O
MW	241.29
InChIKey	YCRWKNNLDQMMPC-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.7271
PSA	54.88
MR	71.1442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.51929
PM7_Total_Energy_ev	-2776.03898
PM7_Electronic_Energy_ev	-18545.09564
PM7_Dipole_Debye	3.04956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	275.78
PM7_COSMO_Volue_cubic_ang	298.58
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.830223461195361
OPENEYE_Name	2,4,6-trimethyl-~{N}-pyrimidin-2-yl-benzamide
SMILES	c1cnc(nc1)NC(=O)c2c(cc(cc2C)C)C
Canonical_SMILES	Cc1cc(C)c(c(c1)C)C(=O)Nc1ncccn1
InChI	1/C14H15N3O/c1-9-7-10(2)12(11(3)8-9)13(18)17-14-15-5-4-6-16-14/h4-8H,1-3H3,(H,15,16,17,18)/f/h17H
InChI_3D	1S/C14H15N3O/c1-9-7-10(2)12(11(3)8-9)13(18)17-14-15-5-4-6-16-14/h4-8H,1-3H3,(H,15,16,17,18)
AuxInfo	1/1/N:12,13,14,1,4,5,2,3,7,8,9,6,11,10,15,16,17,18/E:(2,3)(5,6)(7,8)(10,11)(15,16)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;;d1;s1;;d2s3;s2d6;d3s6;;s6;s7;s8;s9;s4d10;d5s10;s10s11;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;/rC:;5.8583,3.363,0;4.9995,4.8707,0;0,1.0051,0;.8674,-.4976,0;4.1232,3.3732,0;5.8671,4.363,0;4.9908,2.8655,0;4.1232,4.3784,0;1.7348,1.0051,0;2.6052,2.5026,0;6.7367,4.8567,0;4.9864,1.8655,0;3.2601,4.8834,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;-.4327,-.2506,0;6.2899,3.1105,0;5.0039,5.3707,0;-.4337,1.2538,0;.8674,-.9976,0;6.9835,4.4218,0;6.4899,5.2915,0;7.1715,5.1035,0;4.4864,1.8677,0;5.4864,1.8633,0;4.9842,1.3655,0;3.5126,5.3149,0;3.0075,4.4519,0;2.8285,5.1359,0;3.0346,1.2513,0;
Duplicates	CHEMBL5197461
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197461.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197461.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197461.sdf