CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193728_p0 (2536264)

Formula C₂₉H₃₁N₇O₃

MW 525.61

InChIKey IIFSGFVQORZFIN-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.19

logP 3.6172

PSA 104.62

MR 160.488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.83807

PM7_Total_Energy_ev -6167.7953

PM7_Electronic_Energy_ev -64191.39534

PM7_Dipole_Debye 5.10923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.199

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 477.9

PM7_COSMO_Volue_cubic_ang 641.39

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.199

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 2.9638929965156793

OPENEYE_Name ~{N}-[3-[[2-[2-methoxy-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(cc4OC)N5CCN(CC5)C)ccc2=O

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1OC)N1CCN(CC1)C

InChI 1/C29H31N7O3/c1-4-26(37)31-22-7-5-6-20(16-22)19-36-27(38)11-8-21-18-30-29(33-28(21)36)32-24-10-9-23(17-25(24)39-3)35-14-12-34(2)13-15-35/h4-11,16-18H,1,12-15,19H2,2-3H3,(H,31,37)(H,30,32,33)/f/h31-32H

InChI_3D 1S/C29H31N7O3/c1-4-26(37)31-22-7-5-6-20(16-22)19-36-27(38)11-8-21-18-30-29(33-28(21)36)32-24-10-9-23(17-25(24)39-3)35-14-12-34(2)13-15-35/h4-11,16-18H,1,12-15,19H2,2-3H3,(H,31,37)(H,30,32,33)

AuxInfo 1/1/N:20,27,28,21,1,2,4,17,3,5,18,25,26,23,24,6,7,8,29,10,9,12,11,13,14,22,19,15,16,30,36,35,31,34,32,33,38,37,39/E:(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s2d6;s3d7;d4s6;s5;s7d13;s9;;s9;d17;s18;;d20;s21;;;s23;s24;;;s10;s8d16;d15s16;s11s23s24;s15s19s29;s25s26s27;s13s16;s12s22;d19;d22;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-6.072,1.4994,0;-.8714,-4.5063,0;-5.2053,1.0005,0;-.0015,-3.0051,0;-6.9418,-.002,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-6.9403,1.0032,0;.0029,-4.0102,0;-5.2068,-.0047,0;-6.0751,-.511,0;-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;-8.671,1.006,0;-7.7991,2.5058,0;-9.5399,1.5111,0;-8.668,3.0109,0;-10.4073,3.0186,0;-6.9434,-2.0097,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-7.8048,1.5058,0;-.871,-.5011,0;-9.5427,2.5161,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0767,-1.511,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-6.0713,1.9994,0;-.8736,-5.0063,0;-4.7723,1.2505,0;.4312,-2.7545,0;-7.376,-.2501,0;-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;-8.35,.6226,0;-8.9932,.6236,0;-7.6263,2.9749,0;-7.3071,2.4166,0;-9.7114,1.0414,0;-10.0324,1.5975,0;-8.9868,3.3961,0;-8.3448,3.3923,0;-10.6585,2.5864,0;-10.156,3.4509,0;-10.8395,3.2699,0;-7.1928,-1.5763,0;-7.3768,-2.259,0;-6.6941,-2.4431,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;.8673,-5.0116,0;

Duplicates CHEMBL5193728_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p0.sdf

Formula	C₂₉H₃₁N₇O₃
MW	525.61
InChIKey	IIFSGFVQORZFIN-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.19
logP	3.6172
PSA	104.62
MR	160.488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.83807
PM7_Total_Energy_ev	-6167.7953
PM7_Electronic_Energy_ev	-64191.39534
PM7_Dipole_Debye	5.10923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.199
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	477.9
PM7_COSMO_Volue_cubic_ang	641.39
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.199
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	2.9638929965156793
OPENEYE_Name	~{N}-[3-[[2-[2-methoxy-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(cc4OC)N5CCN(CC5)C)ccc2=O
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1OC)N1CCN(CC1)C
InChI	1/C29H31N7O3/c1-4-26(37)31-22-7-5-6-20(16-22)19-36-27(38)11-8-21-18-30-29(33-28(21)36)32-24-10-9-23(17-25(24)39-3)35-14-12-34(2)13-15-35/h4-11,16-18H,1,12-15,19H2,2-3H3,(H,31,37)(H,30,32,33)/f/h31-32H
InChI_3D	1S/C29H31N7O3/c1-4-26(37)31-22-7-5-6-20(16-22)19-36-27(38)11-8-21-18-30-29(33-28(21)36)32-24-10-9-23(17-25(24)39-3)35-14-12-34(2)13-15-35/h4-11,16-18H,1,12-15,19H2,2-3H3,(H,31,37)(H,30,32,33)
AuxInfo	1/1/N:20,27,28,21,1,2,4,17,3,5,18,25,26,23,24,6,7,8,29,10,9,12,11,13,14,22,19,15,16,30,36,35,31,34,32,33,38,37,39/E:(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s2d6;s3d7;d4s6;s5;s7d13;s9;;s9;d17;s18;;d20;s21;;;s23;s24;;;s10;s8d16;d15s16;s11s23s24;s15s19s29;s25s26s27;s13s16;s12s22;d19;d22;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-6.072,1.4994,0;-.8714,-4.5063,0;-5.2053,1.0005,0;-.0015,-3.0051,0;-6.9418,-.002,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-6.9403,1.0032,0;.0029,-4.0102,0;-5.2068,-.0047,0;-6.0751,-.511,0;-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;-8.671,1.006,0;-7.7991,2.5058,0;-9.5399,1.5111,0;-8.668,3.0109,0;-10.4073,3.0186,0;-6.9434,-2.0097,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-7.8048,1.5058,0;-.871,-.5011,0;-9.5427,2.5161,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0767,-1.511,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-6.0713,1.9994,0;-.8736,-5.0063,0;-4.7723,1.2505,0;.4312,-2.7545,0;-7.376,-.2501,0;-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;-8.35,.6226,0;-8.9932,.6236,0;-7.6263,2.9749,0;-7.3071,2.4166,0;-9.7114,1.0414,0;-10.0324,1.5975,0;-8.9868,3.3961,0;-8.3448,3.3923,0;-10.6585,2.5864,0;-10.156,3.4509,0;-10.8395,3.2699,0;-7.1928,-1.5763,0;-7.3768,-2.259,0;-6.6941,-2.4431,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;.8673,-5.0116,0;
Duplicates	CHEMBL5193728_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p0.sdf