CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186701_p0 (2528574)

Formula C₂₉H₃₃N₇O₃

MW 527.63

InChIKey GYPANFAZWDTAJD-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

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 2.76

logP 3.8603

PSA 104.62

MR 155.752

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.28214

PM7_Total_Energy_ev -6194.83486

PM7_Electronic_Energy_ev -65953.95766

PM7_Dipole_Debye 4.62552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.003

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 473.67

PM7_COSMO_Volue_cubic_ang 672.13

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.003

PM7_Energy_Gap_ev 7.016

PM7_Global_Hardness_ev 3.508

PM7_Global_Softness_ev 0.28506271379703535

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -0.877

PM7_Electrophilicity_ev 2.879849629418472

OPENEYE_Name ~{N}-[3-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-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)N(C)CCN(C)C)ccc2=O

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1OC)N(CCN(C)C)C

InChI 1/C29H33N7O3/c1-6-26(37)31-22-9-7-8-20(16-22)19-36-27(38)13-10-21-18-30-29(33-28(21)36)32-24-12-11-23(17-25(24)39-5)35(4)15-14-34(2)3/h6-13,16-18H,1,14-15,19H2,2-5H3,(H,31,37)(H,30,32,33)/f/h31-32H

InChI_3D 1S/C29H33N7O3/c1-6-26(37)31-22-9-7-8-20(16-22)19-36-27(38)13-10-21-18-30-29(33-28(21)36)32-24-12-11-23(17-25(24)39-5)35(4)15-14-34(2)3/h6-13,16-18H,1,14-15,19H2,2-5H3,(H,31,37)(H,30,32,33)

AuxInfo 1/1/N:20,24,25,23,26,21,1,2,3,17,4,5,18,29,28,6,7,8,27,10,9,11,12,13,14,22,19,15,16,30,34,33,31,36,35,32,38,37,39/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;d8;s2d6;d3s6;s4d7;s5;s7d13;s9;;s9;d17;s18;;d20;s21;;;;;s10;;s28;s8d16;d15s16;s15s19s27;s13s16;s11s22;s12s23s28;s24s25s29;d19;d22;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-.8714,-4.5063,0;-6.072,1.4994,0;-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;.0029,-4.0102,0;-6.9403,1.0032,0;-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;-7.8019,2.5058,0;-11.2719,.5161,0;-10.4104,-.9865,0;-6.9434,-2.0097,0;-.8711,-1.5011,0;-8.6724,1.0084,0;-9.5399,.5109,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.8681,-4.5116,0;-7.8048,1.5058,0;-10.4074,.0135,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0767,-1.511,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-.8736,-5.0063,0;-6.0713,1.9994,0;-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;-7.3019,2.5043,0;-8.3019,2.5073,0;-7.8004,3.0058,0;-11.0206,.9484,0;-11.5232,.0838,0;-11.7042,.7674,0;-10.9104,-.985,0;-9.9104,-.988,0;-10.4118,-1.4865,0;-7.1928,-1.5763,0;-7.3768,-2.259,0;-6.6941,-2.4431,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-8.4236,.5746,0;-8.9211,1.4421,0;-9.7886,.9447,0;-9.2912,.0772,0;-4.3394,-1.0034,0;.8673,-5.0116,0;

Duplicates CHEMBL5186701_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p0.sdf

Formula	C₂₉H₃₃N₇O₃
MW	527.63
InChIKey	GYPANFAZWDTAJD-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
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	2.76
logP	3.8603
PSA	104.62
MR	155.752
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.28214
PM7_Total_Energy_ev	-6194.83486
PM7_Electronic_Energy_ev	-65953.95766
PM7_Dipole_Debye	4.62552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.003
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	473.67
PM7_COSMO_Volue_cubic_ang	672.13
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.003
PM7_Energy_Gap_ev	7.016
PM7_Global_Hardness_ev	3.508
PM7_Global_Softness_ev	0.28506271379703535
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-0.877
PM7_Electrophilicity_ev	2.879849629418472
OPENEYE_Name	~{N}-[3-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-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)N(C)CCN(C)C)ccc2=O
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1OC)N(CCN(C)C)C
InChI	1/C29H33N7O3/c1-6-26(37)31-22-9-7-8-20(16-22)19-36-27(38)13-10-21-18-30-29(33-28(21)36)32-24-12-11-23(17-25(24)39-5)35(4)15-14-34(2)3/h6-13,16-18H,1,14-15,19H2,2-5H3,(H,31,37)(H,30,32,33)/f/h31-32H
InChI_3D	1S/C29H33N7O3/c1-6-26(37)31-22-9-7-8-20(16-22)19-36-27(38)13-10-21-18-30-29(33-28(21)36)32-24-12-11-23(17-25(24)39-5)35(4)15-14-34(2)3/h6-13,16-18H,1,14-15,19H2,2-5H3,(H,31,37)(H,30,32,33)
AuxInfo	1/1/N:20,24,25,23,26,21,1,2,3,17,4,5,18,29,28,6,7,8,27,10,9,11,12,13,14,22,19,15,16,30,34,33,31,36,35,32,38,37,39/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;d8;s2d6;d3s6;s4d7;s5;s7d13;s9;;s9;d17;s18;;d20;s21;;;;;s10;;s28;s8d16;d15s16;s15s19s27;s13s16;s11s22;s12s23s28;s24s25s29;d19;d22;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-.8714,-4.5063,0;-6.072,1.4994,0;-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;.0029,-4.0102,0;-6.9403,1.0032,0;-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;-7.8019,2.5058,0;-11.2719,.5161,0;-10.4104,-.9865,0;-6.9434,-2.0097,0;-.8711,-1.5011,0;-8.6724,1.0084,0;-9.5399,.5109,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.8681,-4.5116,0;-7.8048,1.5058,0;-10.4074,.0135,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0767,-1.511,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-.8736,-5.0063,0;-6.0713,1.9994,0;-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;-7.3019,2.5043,0;-8.3019,2.5073,0;-7.8004,3.0058,0;-11.0206,.9484,0;-11.5232,.0838,0;-11.7042,.7674,0;-10.9104,-.985,0;-9.9104,-.988,0;-10.4118,-1.4865,0;-7.1928,-1.5763,0;-7.3768,-2.259,0;-6.6941,-2.4431,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-8.4236,.5746,0;-8.9211,1.4421,0;-9.7886,.9447,0;-9.2912,.0772,0;-4.3394,-1.0034,0;.8673,-5.0116,0;
Duplicates	CHEMBL5186701_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p0.sdf