CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39079_p0 (12632)

Formula C₂₁H₁₇Cl₂N₅O

MW 426.3

InChIKey NUQCXBVHWKCTQL-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 5.2779

PSA 85.83

MR 117.733

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.63912

PM7_Total_Energy_ev -4568.34076

PM7_Electronic_Energy_ev -37135.40536

PM7_Dipole_Debye 4.29667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 402.12

PM7_COSMO_Volue_cubic_ang 476.82

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.3877879788207608

OPENEYE_Name 2-[3-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methyl-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(cc(c1)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C)CN

Canonical_SMILES NCc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-25-21(27-19)26-14-5-2-4-12(8-14)10-24/h2-9,11H,10,24H2,1H3,(H,25,26,27)/f/h26H

InChI_3D 1S/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-25-21(27-19)26-14-5-2-4-12(8-14)10-24/h2-9,11H,10,24H2,1H3,(H,25,26,27)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,17,21,8,11,9,12,18,13,14,10,15,19,16,28,29,25,22,26,23,24,27/E:(6,7)(16,17)(22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;;s3d7;d4s7;s5d10;d6s10;s9;;s9;s10d17;s18;;s11;s8d16;d15s16;s15s19s20;s21;s12s16;d19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s25;s25;s26;/rC:-6.0855,1.5018,0;2.5963,2.5167,0;-6.9493,.9981,0;-5.2142,1.0005,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0796,-.5033,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9508,-.002,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-.8711,-1.5011,0;-7.8169,-.5019,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-8.6829,-1.0019,0;-4.3401,-.5034,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;-6.0869,2.0018,0;3.0282,2.7687,0;-7.3827,1.2475,0;-4.7823,1.2523,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0803,-1.0033,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-7.5669,-.935,0;-8.0668,-.0689,0;-8.6829,-1.5019,0;-9.1159,-.7519,0;-4.3394,-1.0034,0;

Duplicates ChEBI39079_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39079_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39079_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39079_p0.sdf

Formula	C₂₁H₁₇Cl₂N₅O
MW	426.3
InChIKey	NUQCXBVHWKCTQL-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	5.2779
PSA	85.83
MR	117.733
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.63912
PM7_Total_Energy_ev	-4568.34076
PM7_Electronic_Energy_ev	-37135.40536
PM7_Dipole_Debye	4.29667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	402.12
PM7_COSMO_Volue_cubic_ang	476.82
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.3877879788207608
OPENEYE_Name	2-[3-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(cc(c1)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C)CN
Canonical_SMILES	NCc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-25-21(27-19)26-14-5-2-4-12(8-14)10-24/h2-9,11H,10,24H2,1H3,(H,25,26,27)/f/h26H
InChI_3D	1S/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-25-21(27-19)26-14-5-2-4-12(8-14)10-24/h2-9,11H,10,24H2,1H3,(H,25,26,27)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,17,21,8,11,9,12,18,13,14,10,15,19,16,28,29,25,22,26,23,24,27/E:(6,7)(16,17)(22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;;s3d7;d4s7;s5d10;d6s10;s9;;s9;s10d17;s18;;s11;s8d16;d15s16;s15s19s20;s21;s12s16;d19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s25;s25;s26;/rC:-6.0855,1.5018,0;2.5963,2.5167,0;-6.9493,.9981,0;-5.2142,1.0005,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0796,-.5033,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9508,-.002,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-.8711,-1.5011,0;-7.8169,-.5019,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-8.6829,-1.0019,0;-4.3401,-.5034,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;-6.0869,2.0018,0;3.0282,2.7687,0;-7.3827,1.2475,0;-4.7823,1.2523,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0803,-1.0033,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-7.5669,-.935,0;-8.0668,-.0689,0;-8.6829,-1.5019,0;-9.1159,-.7519,0;-4.3394,-1.0034,0;
Duplicates	ChEBI39079_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39079_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39079_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39079_p0.sdf