CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198587 (2541515)

Formula C₁₉H₁₈N₆O

MW 346.39

InChIKey MUKCVBUVJXOUTH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.861

PSA 97.03

MR 100.641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.29751

PM7_Total_Energy_ev -3987.39772

PM7_Electronic_Energy_ev -31028.61612

PM7_Dipole_Debye 3.78358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 364.87

PM7_COSMO_Volue_cubic_ang 402.96

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.1925

PM7_Electronigativity_ev 5.1925

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 3.3061994175352543

OPENEYE_Name 4-[(2~{S})-3,4-dihydro-1~{H}-2,6-naphthyridin-2-yl]-6-phenyl-pyrimidine-2-carbohydrazide

SMILES c1ccc(cc1)c2cc(nc(n2)C(=O)NN)N3Cc4ccncc4CC3

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccccc1)N1CCc2c(C1)ccnc2

InChI 1/C19H18N6O/c20-24-19(26)18-22-16(13-4-2-1-3-5-13)10-17(23-18)25-9-7-14-11-21-8-6-15(14)12-25/h1-6,8,10-11H,7,9,12,20H2,(H,24,26)/f/h24H

InChI_3D 1S/C19H18N6O/c20-24-19(26)18-22-16(13-4-2-1-3-5-13)10-17(23-18)25-9-7-14-11-21-8-6-15(14)12-25/h1-6,8,10-11H,7,9,12,20H2,(H,24,26)

AuxInfo 1/1/N:1,2,3,4,5,6,17,8,19,7,9,18,10,12,11,13,14,15,16,24,20,21,22,25,23,26/E:(2,3)(4,5)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;;d4s5;s6;s9d11;d7s10;s7;;s15;s12;s11;s17;s8d9;s13d15;d14s15;s14s18s19;;s16s24;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s24;s24;s25;/rC:4.3658,4.4866,0;5.2321,3.9869,0;3.4971,3.9912,0;5.2296,2.9817,0;3.4946,2.986,0;;3.4854,.9783,0;-.8707,-.5096,0;0,-2.0178,0;4.3609,2.4762,0;.8707,-.5096,0;.8664,-1.5185,0;4.3585,1.4762,0;3.4828,-.0217,0;5.2178,-.0308,0;6.0797,-.5379,0;1.7332,-2.0238,0;1.7418,-.006,0;2.6098,-1.5258,0;-.8707,-1.5185,0;5.229,.9741,0;4.3447,-.5287,0;2.6141,-.5171,0;7.8117,-.5522,0;6.9498,-.0451,0;6.0715,-1.5379,0;4.367,4.9866,0;5.6654,4.2365,0;3.0651,4.2429,0;5.6628,2.732,0;3.0603,2.7383,0;0,.5,0;3.0533,1.23,0;-1.3045,-.2609,0;.0005,-2.5178,0;2.0523,-2.4088,0;1.4099,-2.4052,0;1.4211,.3776,0;2.0648,.3757,0;3.1026,-1.4415,0;2.778,-1.9967,0;8.2468,-.3057,0;7.8076,-1.0522,0;6.9539,.4549,0;

Duplicates CHEMBL5198587

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198587.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198587.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198587.sdf

Formula	C₁₉H₁₈N₆O
MW	346.39
InChIKey	MUKCVBUVJXOUTH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.861
PSA	97.03
MR	100.641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.29751
PM7_Total_Energy_ev	-3987.39772
PM7_Electronic_Energy_ev	-31028.61612
PM7_Dipole_Debye	3.78358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	364.87
PM7_COSMO_Volue_cubic_ang	402.96
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.1925
PM7_Electronigativity_ev	5.1925
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	3.3061994175352543
OPENEYE_Name	4-[(2~{S})-3,4-dihydro-1~{H}-2,6-naphthyridin-2-yl]-6-phenyl-pyrimidine-2-carbohydrazide
SMILES	c1ccc(cc1)c2cc(nc(n2)C(=O)NN)N3Cc4ccncc4CC3
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccccc1)N1CCc2c(C1)ccnc2
InChI	1/C19H18N6O/c20-24-19(26)18-22-16(13-4-2-1-3-5-13)10-17(23-18)25-9-7-14-11-21-8-6-15(14)12-25/h1-6,8,10-11H,7,9,12,20H2,(H,24,26)/f/h24H
InChI_3D	1S/C19H18N6O/c20-24-19(26)18-22-16(13-4-2-1-3-5-13)10-17(23-18)25-9-7-14-11-21-8-6-15(14)12-25/h1-6,8,10-11H,7,9,12,20H2,(H,24,26)
AuxInfo	1/1/N:1,2,3,4,5,6,17,8,19,7,9,18,10,12,11,13,14,15,16,24,20,21,22,25,23,26/E:(2,3)(4,5)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;;d4s5;s6;s9d11;d7s10;s7;;s15;s12;s11;s17;s8d9;s13d15;d14s15;s14s18s19;;s16s24;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s24;s24;s25;/rC:4.3658,4.4866,0;5.2321,3.9869,0;3.4971,3.9912,0;5.2296,2.9817,0;3.4946,2.986,0;;3.4854,.9783,0;-.8707,-.5096,0;0,-2.0178,0;4.3609,2.4762,0;.8707,-.5096,0;.8664,-1.5185,0;4.3585,1.4762,0;3.4828,-.0217,0;5.2178,-.0308,0;6.0797,-.5379,0;1.7332,-2.0238,0;1.7418,-.006,0;2.6098,-1.5258,0;-.8707,-1.5185,0;5.229,.9741,0;4.3447,-.5287,0;2.6141,-.5171,0;7.8117,-.5522,0;6.9498,-.0451,0;6.0715,-1.5379,0;4.367,4.9866,0;5.6654,4.2365,0;3.0651,4.2429,0;5.6628,2.732,0;3.0603,2.7383,0;0,.5,0;3.0533,1.23,0;-1.3045,-.2609,0;.0005,-2.5178,0;2.0523,-2.4088,0;1.4099,-2.4052,0;1.4211,.3776,0;2.0648,.3757,0;3.1026,-1.4415,0;2.778,-1.9967,0;8.2468,-.3057,0;7.8076,-1.0522,0;6.9539,.4549,0;
Duplicates	CHEMBL5198587
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198587.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198587.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198587.sdf