CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194482_p7 (2537095)

Formula C₂₈H₃₀N₇O₂

MW 496.59

InChIKey IWZBRDQHSFANGJ-LTQHXMSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.8228

PSA 96.59

MR 154.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.53837

PM7_Total_Energy_ev -5730.03829

PM7_Electronic_Energy_ev -58980.04452

PM7_Dipole_Debye 24.94829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.672

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 454.11

PM7_COSMO_Volue_cubic_ang 607.86

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 10.672

PM7_Energy_Gap_ev 6.877

PM7_Global_Hardness_ev 3.4385

PM7_Global_Softness_ev 0.2908244874218409

PM7_Chemical_Potential_ev -7.2335

PM7_Electronigativity_ev 7.2335

PM7_Back_Donation_Energy_ev -0.859625

PM7_Electrophilicity_ev 7.608480769230769

OPENEYE_Name ~{N}-[3-[[2-[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(cc4)N5CC[NH+](CC5)C)ccc2=O

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1)N1CC[NH+](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)/p+1/fC28H30N7O2/h30-31,33H/q+1

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)/p+1

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-3.469,-3.0151,0;-5.204,-3.0176,0;-.8714,-4.5063,0;-3.4705,-2.0099,0;-5.2055,-2.0124,0;-.0015,-3.0051,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-4.3358,-3.5138,0;-4.3387,-1.5034,0;.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;-3.4663,-5.0102,0;-5.2011,-5.0127,0;-3.4649,-6.0153,0;-5.1997,-6.0178,0;-3.6862,-7.2879,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-4.3344,-4.5138,0;-.871,-.5011,0;-4.3316,-6.524,0;-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;-3.036,-3.2651,0;-5.6363,-3.2688,0;-.8736,-5.0063,0;-3.0371,-1.7606,0;-5.6396,-1.7643,0;.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;-3.2968,-4.5398,0;-2.9737,-5.0959,0;-5.6935,-5.0997,0;-5.3719,-4.5427,0;-2.9728,-5.9268,0;-3.2914,-6.4842,0;-5.3718,-6.4872,0;-5.692,-5.9307,0;-3.3043,-6.9652,0;-4.0682,-7.6106,0;-3.3635,-7.6699,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.7735,-.254,0;.8673,-5.0116,0;-4.6532,-6.9069,0;

Duplicates CHEMBL5194482_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p7.sdf

Formula	C₂₈H₃₀N₇O₂
MW	496.59
InChIKey	IWZBRDQHSFANGJ-LTQHXMSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.8228
PSA	96.59
MR	154.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.53837
PM7_Total_Energy_ev	-5730.03829
PM7_Electronic_Energy_ev	-58980.04452
PM7_Dipole_Debye	24.94829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.672
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	454.11
PM7_COSMO_Volue_cubic_ang	607.86
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	10.672
PM7_Energy_Gap_ev	6.877
PM7_Global_Hardness_ev	3.4385
PM7_Global_Softness_ev	0.2908244874218409
PM7_Chemical_Potential_ev	-7.2335
PM7_Electronigativity_ev	7.2335
PM7_Back_Donation_Energy_ev	-0.859625
PM7_Electrophilicity_ev	7.608480769230769
OPENEYE_Name	~{N}-[3-[[2-[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(cc4)N5CC[NH+](CC5)C)ccc2=O
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccc(cc1)N1CC[NH+](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)/p+1/fC28H30N7O2/h30-31,33H/q+1
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)/p+1
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-3.469,-3.0151,0;-5.204,-3.0176,0;-.8714,-4.5063,0;-3.4705,-2.0099,0;-5.2055,-2.0124,0;-.0015,-3.0051,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-4.3358,-3.5138,0;-4.3387,-1.5034,0;.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;-3.4663,-5.0102,0;-5.2011,-5.0127,0;-3.4649,-6.0153,0;-5.1997,-6.0178,0;-3.6862,-7.2879,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-4.3344,-4.5138,0;-.871,-.5011,0;-4.3316,-6.524,0;-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;-3.036,-3.2651,0;-5.6363,-3.2688,0;-.8736,-5.0063,0;-3.0371,-1.7606,0;-5.6396,-1.7643,0;.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;-3.2968,-4.5398,0;-2.9737,-5.0959,0;-5.6935,-5.0997,0;-5.3719,-4.5427,0;-2.9728,-5.9268,0;-3.2914,-6.4842,0;-5.3718,-6.4872,0;-5.692,-5.9307,0;-3.3043,-6.9652,0;-4.0682,-7.6106,0;-3.3635,-7.6699,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.7735,-.254,0;.8673,-5.0116,0;-4.6532,-6.9069,0;
Duplicates	CHEMBL5194482_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194482_p7.sdf