CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189642 (2531737)

Formula C₂₈H₂₃N₇O₂

MW 489.54

InChIKey RVHUGWYTNUUGPJ-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 5.9638

PSA 134.92

MR 144.676

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.09361

PM7_Total_Energy_ev -5642.7078

PM7_Electronic_Energy_ev -47768.8866

PM7_Dipole_Debye 5.56796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.193

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 508.25

PM7_COSMO_Volue_cubic_ang 561.1

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 8.193

PM7_Energy_Gap_ev 6.676

PM7_Global_Hardness_ev 3.338

PM7_Global_Softness_ev 0.2995805871779509

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -0.8345

PM7_Electrophilicity_ev 3.5307107549430796

OPENEYE_Name ~{N}-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]quinoline-6-carboxamide

SMILES c1cc(cc(c1)Nc2ncc(cn2)NC(=O)c3cc(ccc3C)NC(=O)c4ccc5c(c4)cccn5)N

Canonical_SMILES Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1ccc2c(c1)cccn2

InChI 1/C28H23N7O2/c1-17-7-9-22(33-26(36)19-8-10-25-18(12-19)4-3-11-30-25)14-24(17)27(37)34-23-15-31-28(32-16-23)35-21-6-2-5-20(29)13-21/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)/f/h33-35H

InChI_3D 1S/C28H23N7O2/c1-17-7-9-22(33-26(36)19-8-10-25-18(12-19)4-3-11-30-25)14-24(17)27(37)34-23-15-31-28(32-16-23)35-21-6-2-5-20(29)13-21/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)

AuxInfo 1/1/N:28,1,2,3,7,8,5,4,9,6,13,10,12,11,14,15,19,16,17,22,23,21,24,18,20,26,27,25,32,29,30,31,34,35,33,36,37/E:(15,16)(31,32)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;d1;s1;d5;;;;s2;;;s3s10;s4d10;s11;s5d18;s6d16;s9d11;s7d12;d8s12;d14s15;;s17;s18;s19;d13s20;s14d25;d15s25;s22;s23s25;s21s26;s24s27;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s32;s32;s33;s34;s35;/rC:-10.4159,.9546,0;3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;-3.4716,-2.0128,0;.8707,1.5185,0;-11.2841,1.4509,0;-9.549,1.4634,0;-2.6018,-1.5089,0;.8707,-.4993,0;-3.4715,-.0077,0;-10.4273,2.9597,0;3.4848,1.0014,0;-6.0835,2.4885,0;-6.9444,.9821,0;1.7371,0,0;;-4.3413,-.5115,0;-4.3369,-1.5116,0;1.7414,1.0089,0;-2.5973,-.5038,0;-11.2942,2.4509,0;-9.5503,2.4686,0;-6.0792,1.4834,0;-7.8183,2.481,0;-.8653,-.5013,0;-5.2088,-.0141,0;-5.2022,-2.0128,0;2.6125,1.5125,0;-6.9531,2.9923,0;-7.814,1.4759,0;-12.1645,2.9434,0;-8.6879,2.9748,0;-1.732,-.0025,0;-5.2117,.9859,0;-.8638,-1.5013,0;-6.0733,-.5166,0;-10.413,.4546,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;-3.4716,-2.5128,0;.8707,2.0185,0;-11.7153,1.1978,0;-9.1149,1.2153,0;-2.1692,-1.7596,0;.8712,-.9993,0;-3.4737,.4923,0;-10.4323,3.4597,0;3.9191,1.2491,0;-5.6508,2.7391,0;-6.9423,.4821,0;-4.9516,-2.4455,0;-5.4528,-1.5802,0;-5.6349,-2.2635,0;-12.1688,3.4433,0;-12.5953,2.6896,0;-8.6915,3.4748,0;-1.7328,.4975,0;-4.7794,1.2372,0;

Duplicates CHEMBL5189642

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189642.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189642.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189642.sdf

Formula	C₂₈H₂₃N₇O₂
MW	489.54
InChIKey	RVHUGWYTNUUGPJ-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	5.9638
PSA	134.92
MR	144.676
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.09361
PM7_Total_Energy_ev	-5642.7078
PM7_Electronic_Energy_ev	-47768.8866
PM7_Dipole_Debye	5.56796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.193
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	508.25
PM7_COSMO_Volue_cubic_ang	561.1
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	8.193
PM7_Energy_Gap_ev	6.676
PM7_Global_Hardness_ev	3.338
PM7_Global_Softness_ev	0.2995805871779509
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-0.8345
PM7_Electrophilicity_ev	3.5307107549430796
OPENEYE_Name	~{N}-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]quinoline-6-carboxamide
SMILES	c1cc(cc(c1)Nc2ncc(cn2)NC(=O)c3cc(ccc3C)NC(=O)c4ccc5c(c4)cccn5)N
Canonical_SMILES	Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1ccc2c(c1)cccn2
InChI	1/C28H23N7O2/c1-17-7-9-22(33-26(36)19-8-10-25-18(12-19)4-3-11-30-25)14-24(17)27(37)34-23-15-31-28(32-16-23)35-21-6-2-5-20(29)13-21/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)/f/h33-35H
InChI_3D	1S/C28H23N7O2/c1-17-7-9-22(33-26(36)19-8-10-25-18(12-19)4-3-11-30-25)14-24(17)27(37)34-23-15-31-28(32-16-23)35-21-6-2-5-20(29)13-21/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)
AuxInfo	1/1/N:28,1,2,3,7,8,5,4,9,6,13,10,12,11,14,15,19,16,17,22,23,21,24,18,20,26,27,25,32,29,30,31,34,35,33,36,37/E:(15,16)(31,32)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;d1;s1;d5;;;;s2;;;s3s10;s4d10;s11;s5d18;s6d16;s9d11;s7d12;d8s12;d14s15;;s17;s18;s19;d13s20;s14d25;d15s25;s22;s23s25;s21s26;s24s27;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s32;s32;s33;s34;s35;/rC:-10.4159,.9546,0;3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;-3.4716,-2.0128,0;.8707,1.5185,0;-11.2841,1.4509,0;-9.549,1.4634,0;-2.6018,-1.5089,0;.8707,-.4993,0;-3.4715,-.0077,0;-10.4273,2.9597,0;3.4848,1.0014,0;-6.0835,2.4885,0;-6.9444,.9821,0;1.7371,0,0;;-4.3413,-.5115,0;-4.3369,-1.5116,0;1.7414,1.0089,0;-2.5973,-.5038,0;-11.2942,2.4509,0;-9.5503,2.4686,0;-6.0792,1.4834,0;-7.8183,2.481,0;-.8653,-.5013,0;-5.2088,-.0141,0;-5.2022,-2.0128,0;2.6125,1.5125,0;-6.9531,2.9923,0;-7.814,1.4759,0;-12.1645,2.9434,0;-8.6879,2.9748,0;-1.732,-.0025,0;-5.2117,.9859,0;-.8638,-1.5013,0;-6.0733,-.5166,0;-10.413,.4546,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;-3.4716,-2.5128,0;.8707,2.0185,0;-11.7153,1.1978,0;-9.1149,1.2153,0;-2.1692,-1.7596,0;.8712,-.9993,0;-3.4737,.4923,0;-10.4323,3.4597,0;3.9191,1.2491,0;-5.6508,2.7391,0;-6.9423,.4821,0;-4.9516,-2.4455,0;-5.4528,-1.5802,0;-5.6349,-2.2635,0;-12.1688,3.4433,0;-12.5953,2.6896,0;-8.6915,3.4748,0;-1.7328,.4975,0;-4.7794,1.2372,0;
Duplicates	CHEMBL5189642
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189642.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189642.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189642.sdf