CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194482_p0 (2537094)

Formula C₂₈H₂₉N₇O₂

MW 495.58

InChIKey IWZBRDQHSFANGJ-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.6086

PSA 95.39

MR 153.996

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.36944

PM7_Total_Energy_ev -5722.94705

PM7_Electronic_Energy_ev -57339.47965

PM7_Dipole_Debye 6.21661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 463.44

PM7_COSMO_Volue_cubic_ang 604.38

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 7.097

PM7_Global_Hardness_ev 3.5485

PM7_Global_Softness_ev 0.2818092151613358

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -0.887125

PM7_Electrophilicity_ev 2.993869275750317

OPENEYE_Name ~{N}-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)Cn2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)ccc2=O

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C

InChI 1/C28H29N7O2/c1-3-25(36)30-23-6-4-5-20(17-23)19-35-26(37)12-7-21-18-29-28(32-27(21)35)31-22-8-10-24(11-9-22)34-15-13-33(2)14-16-34/h3-12,17-18H,1,13-16,19H2,2H3,(H,30,36)(H,29,31,32)/f/h30-31H

InChI_3D 1S/C28H29N7O2/c1-3-25(36)30-23-6-4-5-20(17-23)19-35-26(37)12-7-21-18-29-28(32-27(21)35)31-22-8-10-24(11-9-22)34-15-13-33(2)14-16-34/h3-12,17-18H,1,13-16,19H2,2H3,(H,30,36)(H,29,31,32)

AuxInfo 1/1/N:20,27,21,1,2,5,17,6,7,3,4,18,25,26,23,24,8,9,28,11,10,13,14,12,22,19,15,16,29,35,34,30,33,31,32,37,36/E:(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d9;s2d8;s3d4;s6d7;d5s8;s10;;s10;d17;s18;;d20;s21;;;s23;s24;;s11;s9d16;d15s16;s12s23s24;s15s19s28;s25s26s27;s13s16;s14s22;d19;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s34;s35;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-6.0855,1.5018,0;-6.9508,-.002,0;-.8714,-4.5063,0;-5.2142,1.0005,0;-6.0796,-.5033,0;-.0015,-3.0051,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-6.9493,.9981,0;-5.2068,-.0047,0;.0029,-4.0102,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;3.467,-4.0156,0;2.6001,-4.5143,0;1.7349,-4.0129,0;-8.68,.9932,0;-7.8147,2.4968,0;-9.5511,1.4945,0;-8.6859,2.9981,0;-10.4251,2.9982,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-7.8161,1.4968,0;-.871,-.5011,0;-9.5584,2.4995,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-6.0869,2.0018,0;-7.3838,-.252,0;-.8736,-5.0063,0;-4.7823,1.2523,0;-6.0803,-1.0033,0;.4312,-2.7545,0;-2.6069,2.0113,0;-.8749,2.0102,0;.4316,1.2558,0;3.8996,-4.2663,0;3.4677,-3.5156,0;2.5994,-5.0143,0;-8.3573,.6112,0;-9.0005,.6094,0;-7.6439,2.9668,0;-7.3224,2.4098,0;-9.7206,1.0241,0;-10.044,1.5788,0;-9.0063,3.3819,0;-8.3643,3.381,0;-10.6745,2.5649,0;-10.1757,3.4316,0;-10.8585,3.2476,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;.8673,-5.0116,0;

Duplicates CHEMBL5194482_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p0.sdf

Formula	C₂₈H₂₉N₇O₂
MW	495.58
InChIKey	IWZBRDQHSFANGJ-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.6086
PSA	95.39
MR	153.996
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.36944
PM7_Total_Energy_ev	-5722.94705
PM7_Electronic_Energy_ev	-57339.47965
PM7_Dipole_Debye	6.21661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	463.44
PM7_COSMO_Volue_cubic_ang	604.38
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	7.097
PM7_Global_Hardness_ev	3.5485
PM7_Global_Softness_ev	0.2818092151613358
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-0.887125
PM7_Electrophilicity_ev	2.993869275750317
OPENEYE_Name	~{N}-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)Cn2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)ccc2=O
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C
InChI	1/C28H29N7O2/c1-3-25(36)30-23-6-4-5-20(17-23)19-35-26(37)12-7-21-18-29-28(32-27(21)35)31-22-8-10-24(11-9-22)34-15-13-33(2)14-16-34/h3-12,17-18H,1,13-16,19H2,2H3,(H,30,36)(H,29,31,32)/f/h30-31H
InChI_3D	1S/C28H29N7O2/c1-3-25(36)30-23-6-4-5-20(17-23)19-35-26(37)12-7-21-18-29-28(32-27(21)35)31-22-8-10-24(11-9-22)34-15-13-33(2)14-16-34/h3-12,17-18H,1,13-16,19H2,2H3,(H,30,36)(H,29,31,32)
AuxInfo	1/1/N:20,27,21,1,2,5,17,6,7,3,4,18,25,26,23,24,8,9,28,11,10,13,14,12,22,19,15,16,29,35,34,30,33,31,32,37,36/E:(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d9;s2d8;s3d4;s6d7;d5s8;s10;;s10;d17;s18;;d20;s21;;;s23;s24;;s11;s9d16;d15s16;s12s23s24;s15s19s28;s25s26s27;s13s16;s14s22;d19;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s34;s35;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-6.0855,1.5018,0;-6.9508,-.002,0;-.8714,-4.5063,0;-5.2142,1.0005,0;-6.0796,-.5033,0;-.0015,-3.0051,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-6.9493,.9981,0;-5.2068,-.0047,0;.0029,-4.0102,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;3.467,-4.0156,0;2.6001,-4.5143,0;1.7349,-4.0129,0;-8.68,.9932,0;-7.8147,2.4968,0;-9.5511,1.4945,0;-8.6859,2.9981,0;-10.4251,2.9982,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-7.8161,1.4968,0;-.871,-.5011,0;-9.5584,2.4995,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-6.0869,2.0018,0;-7.3838,-.252,0;-.8736,-5.0063,0;-4.7823,1.2523,0;-6.0803,-1.0033,0;.4312,-2.7545,0;-2.6069,2.0113,0;-.8749,2.0102,0;.4316,1.2558,0;3.8996,-4.2663,0;3.4677,-3.5156,0;2.5994,-5.0143,0;-8.3573,.6112,0;-9.0005,.6094,0;-7.6439,2.9668,0;-7.3224,2.4098,0;-9.7206,1.0241,0;-10.044,1.5788,0;-9.0063,3.3819,0;-8.3643,3.381,0;-10.6745,2.5649,0;-10.1757,3.4316,0;-10.8585,3.2476,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;.8673,-5.0116,0;
Duplicates	CHEMBL5194482_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p0.sdf