CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186701_p7 (2528575)

Formula C₂₉H₃₄N₇O₃

MW 528.63

InChIKey GYPANFAZWDTAJD-OKLFBQEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 2.4432

PSA 105.82

MR 157.01

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.14332

PM7_Total_Energy_ev -6202.21938

PM7_Electronic_Energy_ev -67055.02648

PM7_Dipole_Debye 19.65009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.318

PM7_LUMO_Energy_ev -3.631

PM7_COSMO_Area_square_ang 473.28

PM7_COSMO_Volue_cubic_ang 668.91

PM7_Electron_Affinity_ev 3.631

PM7_Ionization_Energy_ev 10.318

PM7_Energy_Gap_ev 6.687

PM7_Global_Hardness_ev 3.3435

PM7_Global_Softness_ev 0.2990877822640945

PM7_Chemical_Potential_ev -6.9745

PM7_Electronigativity_ev 6.9745

PM7_Back_Donation_Energy_ev -0.835875

PM7_Electrophilicity_ev 7.274360737251383

OPENEYE_Name 2-[3-methoxy-~{N}-methyl-4-[[7-oxo-8-[[3-(prop-2-enoylamino)phenyl]methyl]pyrido[2,3-d]pyrimidin-2-yl]amino]anilino]ethyl-dimethyl-ammonium

SMILES c1cc(cc(c1)NC(=O)C=C)Cn2c3c(cnc(n3)Nc4ccc(cc4OC)N(C)CC[NH+](C)C)ccc2=O

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1OC)N(CC[NH+](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)/p+1/fC29H34N7O3/h31-32,34H/q+1

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)/p+1

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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-.8714,-4.5063,0;-6.942,-.0123,0;-6.0752,-.5111,0;-.0015,-3.0051,0;-6.0809,1.4941,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;.0029,-4.0102,0;-6.9492,.9877,0;-5.2068,-.0047,0;-5.2053,1.0005,0;-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;-7.824,2.4826,0;-10.9125,.8306,0;-11.2706,-.5375,0;-4.3459,2.5043,0;-.8711,-1.5011,0;-8.6813,.9776,0;-9.5444,.4726,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.8681,-4.5116,0;-7.8182,1.4826,0;-10.4075,-.0325,0;.866,-.5001,0;1.7365,-3.0129,0;-4.3415,1.5043,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-.8736,-5.0063,0;-7.3739,-.2642,0;-6.0737,-1.0111,0;.4312,-2.7545,0;-6.0846,1.9941,0;-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;-7.324,2.4855,0;-8.324,2.4797,0;-7.8269,2.9826,0;-10.4809,1.0832,0;-11.344,.5781,0;-11.165,1.2622,0;-11.5231,-.1059,0;-11.018,-.969,0;-11.7021,-.79,0;-4.8458,2.5021,0;-3.8459,2.5064,0;-4.348,3.0043,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-8.4287,.5461,0;-8.9338,1.4092,0;-9.7969,.9041,0;-9.2918,.041,0;-4.3394,-1.0034,0;.8673,-5.0116,0;-10.1549,-.464,0;

Duplicates CHEMBL5186701_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p7.sdf

Formula	C₂₉H₃₄N₇O₃
MW	528.63
InChIKey	GYPANFAZWDTAJD-OKLFBQEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	2.4432
PSA	105.82
MR	157.01
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.14332
PM7_Total_Energy_ev	-6202.21938
PM7_Electronic_Energy_ev	-67055.02648
PM7_Dipole_Debye	19.65009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.318
PM7_LUMO_Energy_ev	-3.631
PM7_COSMO_Area_square_ang	473.28
PM7_COSMO_Volue_cubic_ang	668.91
PM7_Electron_Affinity_ev	3.631
PM7_Ionization_Energy_ev	10.318
PM7_Energy_Gap_ev	6.687
PM7_Global_Hardness_ev	3.3435
PM7_Global_Softness_ev	0.2990877822640945
PM7_Chemical_Potential_ev	-6.9745
PM7_Electronigativity_ev	6.9745
PM7_Back_Donation_Energy_ev	-0.835875
PM7_Electrophilicity_ev	7.274360737251383
OPENEYE_Name	2-[3-methoxy-~{N}-methyl-4-[[7-oxo-8-[[3-(prop-2-enoylamino)phenyl]methyl]pyrido[2,3-d]pyrimidin-2-yl]amino]anilino]ethyl-dimethyl-ammonium
SMILES	c1cc(cc(c1)NC(=O)C=C)Cn2c3c(cnc(n3)Nc4ccc(cc4OC)N(C)CC[NH+](C)C)ccc2=O
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1OC)N(CC[NH+](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)/p+1/fC29H34N7O3/h31-32,34H/q+1
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)/p+1
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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-.8714,-4.5063,0;-6.942,-.0123,0;-6.0752,-.5111,0;-.0015,-3.0051,0;-6.0809,1.4941,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;.0029,-4.0102,0;-6.9492,.9877,0;-5.2068,-.0047,0;-5.2053,1.0005,0;-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;-7.824,2.4826,0;-10.9125,.8306,0;-11.2706,-.5375,0;-4.3459,2.5043,0;-.8711,-1.5011,0;-8.6813,.9776,0;-9.5444,.4726,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.8681,-4.5116,0;-7.8182,1.4826,0;-10.4075,-.0325,0;.866,-.5001,0;1.7365,-3.0129,0;-4.3415,1.5043,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-.8736,-5.0063,0;-7.3739,-.2642,0;-6.0737,-1.0111,0;.4312,-2.7545,0;-6.0846,1.9941,0;-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;-7.324,2.4855,0;-8.324,2.4797,0;-7.8269,2.9826,0;-10.4809,1.0832,0;-11.344,.5781,0;-11.165,1.2622,0;-11.5231,-.1059,0;-11.018,-.969,0;-11.7021,-.79,0;-4.8458,2.5021,0;-3.8459,2.5064,0;-4.348,3.0043,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-8.4287,.5461,0;-8.9338,1.4092,0;-9.7969,.9041,0;-9.2918,.041,0;-4.3394,-1.0034,0;.8673,-5.0116,0;-10.1549,-.464,0;
Duplicates	CHEMBL5186701_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186701_p7.sdf