CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193728_p7 (2536265)

Formula C₂₉H₃₂N₇O₃

MW 526.62

InChIKey IIFSGFVQORZFIN-JGDASUCHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

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 2.19

logP 3.8314

PSA 105.82

MR 161.451

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.75971

PM7_Total_Energy_ev -6174.8335

PM7_Electronic_Energy_ev -65627.20425

PM7_Dipole_Debye 24.75485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.602

PM7_LUMO_Energy_ev -3.813

PM7_COSMO_Area_square_ang 469.96

PM7_COSMO_Volue_cubic_ang 644.95

PM7_Electron_Affinity_ev 3.813

PM7_Ionization_Energy_ev 10.602

PM7_Energy_Gap_ev 6.789

PM7_Global_Hardness_ev 3.3945

PM7_Global_Softness_ev 0.29459419649432905

PM7_Chemical_Potential_ev -7.2075

PM7_Electronigativity_ev 7.2075

PM7_Back_Donation_Energy_ev -0.848625

PM7_Electrophilicity_ev 7.651797945205479

OPENEYE_Name ~{N}-[3-[[2-[2-methoxy-4-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C)ccc2=O

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1OC)N1CC[NH+](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)/p+1/fC29H32N7O3/h31-32,34H/q+1

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)/p+1

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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-3.4645,-3.0022,0;-.8714,-4.5063,0;-3.466,-2.0022,0;-.0015,-3.0051,0;-5.1996,-3.0098,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-4.3269,-3.5085,0;.0029,-4.0102,0;-4.3387,-1.5034,0;-5.2099,-2.0047,0;-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;-5.1856,-5.0112,0;-3.4508,-5.0011,0;-5.1797,-6.0163,0;-3.4449,-6.0062,0;-5.429,-7.8636,0;-6.942,-2.0122,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-4.3211,-4.5085,0;-.871,-.5011,0;-4.3094,-6.5187,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0781,-1.5085,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-3.0304,-3.2504,0;-.8736,-5.0063,0;-3.0337,-1.751,0;.4312,-2.7545,0;-5.6308,-3.2629,0;-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;-5.3584,-4.542,0;-5.6775,-5.1004,0;-2.9578,-5.0846,0;-3.2834,-4.5299,0;-5.6725,-5.9314,0;-5.3498,-6.4864,0;-3.2694,-6.4743,0;-2.9532,-5.9155,0;-5.8133,-7.5437,0;-5.0448,-8.1835,0;-5.7489,-8.2479,0;-6.6901,-2.4442,0;-7.1939,-1.5803,0;-7.3739,-2.2641,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.7735,-.254,0;.8673,-5.0116,0;-3.985,-6.8992,0;

Duplicates CHEMBL5193728_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p7.sdf

Formula	C₂₉H₃₂N₇O₃
MW	526.62
InChIKey	IIFSGFVQORZFIN-JGDASUCHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
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	2.19
logP	3.8314
PSA	105.82
MR	161.451
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.75971
PM7_Total_Energy_ev	-6174.8335
PM7_Electronic_Energy_ev	-65627.20425
PM7_Dipole_Debye	24.75485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.602
PM7_LUMO_Energy_ev	-3.813
PM7_COSMO_Area_square_ang	469.96
PM7_COSMO_Volue_cubic_ang	644.95
PM7_Electron_Affinity_ev	3.813
PM7_Ionization_Energy_ev	10.602
PM7_Energy_Gap_ev	6.789
PM7_Global_Hardness_ev	3.3945
PM7_Global_Softness_ev	0.29459419649432905
PM7_Chemical_Potential_ev	-7.2075
PM7_Electronigativity_ev	7.2075
PM7_Back_Donation_Energy_ev	-0.848625
PM7_Electrophilicity_ev	7.651797945205479
OPENEYE_Name	~{N}-[3-[[2-[2-methoxy-4-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C)ccc2=O
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1OC)N1CC[NH+](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)/p+1/fC29H32N7O3/h31-32,34H/q+1
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)/p+1
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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-3.4645,-3.0022,0;-.8714,-4.5063,0;-3.466,-2.0022,0;-.0015,-3.0051,0;-5.1996,-3.0098,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-4.3269,-3.5085,0;.0029,-4.0102,0;-4.3387,-1.5034,0;-5.2099,-2.0047,0;-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;-5.1856,-5.0112,0;-3.4508,-5.0011,0;-5.1797,-6.0163,0;-3.4449,-6.0062,0;-5.429,-7.8636,0;-6.942,-2.0122,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-4.3211,-4.5085,0;-.871,-.5011,0;-4.3094,-6.5187,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0781,-1.5085,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-3.0304,-3.2504,0;-.8736,-5.0063,0;-3.0337,-1.751,0;.4312,-2.7545,0;-5.6308,-3.2629,0;-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;-5.3584,-4.542,0;-5.6775,-5.1004,0;-2.9578,-5.0846,0;-3.2834,-4.5299,0;-5.6725,-5.9314,0;-5.3498,-6.4864,0;-3.2694,-6.4743,0;-2.9532,-5.9155,0;-5.8133,-7.5437,0;-5.0448,-8.1835,0;-5.7489,-8.2479,0;-6.6901,-2.4442,0;-7.1939,-1.5803,0;-7.3739,-2.2641,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.7735,-.254,0;.8673,-5.0116,0;-3.985,-6.8992,0;
Duplicates	CHEMBL5193728_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193728_p7.sdf