CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195001_p7 (2537665)

Formula C₃₁H₃₇N₆O₄

MW 557.67

InChIKey GZNIVRZVCVETGS-FGTDINTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.24

logP 4.1569

PSA 105.4

MR 165.427

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.98746

PM7_Total_Energy_ev -6597.22497

PM7_Electronic_Energy_ev -70768.45146

PM7_Dipole_Debye 19.81687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev -4.065

PM7_COSMO_Area_square_ang 526

PM7_COSMO_Volue_cubic_ang 686

PM7_Electron_Affinity_ev 4.065

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 6.025

PM7_Global_Hardness_ev 3.0125

PM7_Global_Softness_ev 0.33195020746887965

PM7_Chemical_Potential_ev -7.0775

PM7_Electronigativity_ev 7.0775

PM7_Back_Donation_Energy_ev -0.753125

PM7_Electrophilicity_ev 8.313859958506225

OPENEYE_Name 1-[2-(dimethylamino)-4-pyridyl]-~{N}-[(4-methoxy-6-methyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ium-4-ylvinyl)indolizine-7-carboxamide

SMILES c1cnc(cc1c2ccn3c2cc(c(c3C(=C)[NH+]4CCOCC4)C)C(=O)NCc5c(cc([nH]c5=O)C)OC)N(C)C

Canonical_SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(ccn2c(c1C)C(=C)[NH+]1CCOCC1)c1ccnc(c1)N(C)C

InChI 1/C31H36N6O4/c1-19-15-27(40-6)25(31(39)34-19)18-33-30(38)24-17-26-23(22-7-9-32-28(16-22)35(4)5)8-10-37(26)29(20(24)2)21(3)36-11-13-41-14-12-36/h7-10,15-17H,3,11-14,18H2,1-2,4-6H3,(H,33,38)(H,34,39)/p+1/fC31H37N6O4/h33-34,36H/q+1

InChI_3D 1S/C31H36N6O4/c1-19-15-27(40-6)25(31(39)34-19)18-33-30(38)24-17-26-23(22-7-9-32-28(16-22)35(4)5)8-10-37(26)29(20(24)2)21(3)36-11-13-41-14-12-36/h7-10,15-17H,3,11-14,18H2,1-2,4-6H3,(H,33,38)(H,34,39)/p+1

AuxInfo 1/1/N:27,26,19,28,29,30,1,2,4,5,22,23,24,25,11,3,10,31,17,13,21,6,7,12,14,8,15,9,16,20,18,32,36,34,37,35,33,39,38,41,40/E:(4,5)(11,12)(13,14)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1d3;s2s6;d7;s3;s8;;d10;s12;;s11d14;d13;d11;s14;;s12;s16d19;;;s22;s23;s13;s17;;;;s14;s4d9;s5s8s16;s17s18;s21s22s23;s20s31;s9s28s29;d18;d20;s24s25;s15s30;s1;s2;s3;s4;s5;s10;s11;s19;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s34;s36;s35;/rC:3.9816,1.4671,0;3.2858,-.5036,0;2.3316,2.0033,0;4.2923,2.4231,0;2.6938,-1.3184,0;3.0028,1.262,0;2.6938,.311,0;1.736,0,0;2.6422,2.9593,0;.868,.5079,0;-4.1256,4.3668,0;;0,-1.0058,0;-3.2559,2.8655,0;-3.2603,3.8656,0;.868,-1.5037,0;-4.9954,3.863,0;-4.1257,2.3617,0;.0007,-3.7532,0;-.8675,.4975,0;.867,-3.2537,0;3.3675,-4.3,0;1.7373,-4.894,0;3.7117,-5.2444,0;2.0815,-5.8385,0;-.8653,-1.507,0;-5.8607,4.3642,0;2.2772,4.6524,0;.9934,3.4897,0;-1.5283,3.8681,0;-1.7379,1.995,0;3.6242,3.174,0;1.736,-1.0071,0;-4.9999,2.8578,0;2.3821,-4.1296,0;-.8704,1.4975,0;1.9709,3.7005,0;-4.1213,1.3617,0;-1.732,-.005,0;3.0704,-6.0184,0;-2.395,4.3668,0;4.3156,1.095,0;3.7858,-.5036,0;1.8426,1.8986,0;4.7817,2.5256,0;2.8483,-1.7939,0;.868,1.0079,0;-4.1256,4.8668,0;.0004,-4.2532,0;-.4322,-3.503,0;3.3663,-3.8,0;3.8598,-4.2125,0;1.3042,-5.1438,0;1.4165,-4.5105,0;4.1441,-4.9934,0;4.0347,-5.626,0;2.0798,-6.3385,0;1.589,-5.9245,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-5.6101,4.7969,0;-6.1114,3.9316,0;-6.2934,4.6149,0;2.7532,4.4993,0;1.8012,4.8055,0;2.4303,5.1284,0;.888,3.9785,0;1.0988,3.0009,0;.5046,3.3843,0;-1.7776,3.4347,0;-1.2789,4.3015,0;-1.0949,3.6187,0;-1.9866,1.5612,0;-1.4891,2.4287,0;-5.4325,2.6072,0;-.4381,1.7487,0;2.5524,-3.6595,0;

Duplicates CHEMBL5195001_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195001_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195001_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195001_p7.sdf

Formula	C₃₁H₃₇N₆O₄
MW	557.67
InChIKey	GZNIVRZVCVETGS-FGTDINTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.24
logP	4.1569
PSA	105.4
MR	165.427
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.98746
PM7_Total_Energy_ev	-6597.22497
PM7_Electronic_Energy_ev	-70768.45146
PM7_Dipole_Debye	19.81687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	-4.065
PM7_COSMO_Area_square_ang	526
PM7_COSMO_Volue_cubic_ang	686
PM7_Electron_Affinity_ev	4.065
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	6.025
PM7_Global_Hardness_ev	3.0125
PM7_Global_Softness_ev	0.33195020746887965
PM7_Chemical_Potential_ev	-7.0775
PM7_Electronigativity_ev	7.0775
PM7_Back_Donation_Energy_ev	-0.753125
PM7_Electrophilicity_ev	8.313859958506225
OPENEYE_Name	1-[2-(dimethylamino)-4-pyridyl]-~{N}-[(4-methoxy-6-methyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ium-4-ylvinyl)indolizine-7-carboxamide
SMILES	c1cnc(cc1c2ccn3c2cc(c(c3C(=C)[NH+]4CCOCC4)C)C(=O)NCc5c(cc([nH]c5=O)C)OC)N(C)C
Canonical_SMILES	COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(ccn2c(c1C)C(=C)[NH+]1CCOCC1)c1ccnc(c1)N(C)C
InChI	1/C31H36N6O4/c1-19-15-27(40-6)25(31(39)34-19)18-33-30(38)24-17-26-23(22-7-9-32-28(16-22)35(4)5)8-10-37(26)29(20(24)2)21(3)36-11-13-41-14-12-36/h7-10,15-17H,3,11-14,18H2,1-2,4-6H3,(H,33,38)(H,34,39)/p+1/fC31H37N6O4/h33-34,36H/q+1
InChI_3D	1S/C31H36N6O4/c1-19-15-27(40-6)25(31(39)34-19)18-33-30(38)24-17-26-23(22-7-9-32-28(16-22)35(4)5)8-10-37(26)29(20(24)2)21(3)36-11-13-41-14-12-36/h7-10,15-17H,3,11-14,18H2,1-2,4-6H3,(H,33,38)(H,34,39)/p+1
AuxInfo	1/1/N:27,26,19,28,29,30,1,2,4,5,22,23,24,25,11,3,10,31,17,13,21,6,7,12,14,8,15,9,16,20,18,32,36,34,37,35,33,39,38,41,40/E:(4,5)(11,12)(13,14)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1d3;s2s6;d7;s3;s8;;d10;s12;;s11d14;d13;d11;s14;;s12;s16d19;;;s22;s23;s13;s17;;;;s14;s4d9;s5s8s16;s17s18;s21s22s23;s20s31;s9s28s29;d18;d20;s24s25;s15s30;s1;s2;s3;s4;s5;s10;s11;s19;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s34;s36;s35;/rC:3.9816,1.4671,0;3.2858,-.5036,0;2.3316,2.0033,0;4.2923,2.4231,0;2.6938,-1.3184,0;3.0028,1.262,0;2.6938,.311,0;1.736,0,0;2.6422,2.9593,0;.868,.5079,0;-4.1256,4.3668,0;;0,-1.0058,0;-3.2559,2.8655,0;-3.2603,3.8656,0;.868,-1.5037,0;-4.9954,3.863,0;-4.1257,2.3617,0;.0007,-3.7532,0;-.8675,.4975,0;.867,-3.2537,0;3.3675,-4.3,0;1.7373,-4.894,0;3.7117,-5.2444,0;2.0815,-5.8385,0;-.8653,-1.507,0;-5.8607,4.3642,0;2.2772,4.6524,0;.9934,3.4897,0;-1.5283,3.8681,0;-1.7379,1.995,0;3.6242,3.174,0;1.736,-1.0071,0;-4.9999,2.8578,0;2.3821,-4.1296,0;-.8704,1.4975,0;1.9709,3.7005,0;-4.1213,1.3617,0;-1.732,-.005,0;3.0704,-6.0184,0;-2.395,4.3668,0;4.3156,1.095,0;3.7858,-.5036,0;1.8426,1.8986,0;4.7817,2.5256,0;2.8483,-1.7939,0;.868,1.0079,0;-4.1256,4.8668,0;.0004,-4.2532,0;-.4322,-3.503,0;3.3663,-3.8,0;3.8598,-4.2125,0;1.3042,-5.1438,0;1.4165,-4.5105,0;4.1441,-4.9934,0;4.0347,-5.626,0;2.0798,-6.3385,0;1.589,-5.9245,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-5.6101,4.7969,0;-6.1114,3.9316,0;-6.2934,4.6149,0;2.7532,4.4993,0;1.8012,4.8055,0;2.4303,5.1284,0;.888,3.9785,0;1.0988,3.0009,0;.5046,3.3843,0;-1.7776,3.4347,0;-1.2789,4.3015,0;-1.0949,3.6187,0;-1.9866,1.5612,0;-1.4891,2.4287,0;-5.4325,2.6072,0;-.4381,1.7487,0;2.5524,-3.6595,0;
Duplicates	CHEMBL5195001_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195001_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195001_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195001_p7.sdf