CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191292_p7 (2533591)

Formula C₃₂H₃₇N₈O₃

MW 581.7

InChIKey JQDANLPONAOSDC-VTDADHNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.74

logP 3.7701

PSA 110.87

MR 171.545

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.21079

PM7_Total_Energy_ev -6796.75123

PM7_Electronic_Energy_ev -78647.30888

PM7_Dipole_Debye 11.04467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.654

PM7_LUMO_Energy_ev -3.289

PM7_COSMO_Area_square_ang 506.05

PM7_COSMO_Volue_cubic_ang 731.53

PM7_Electron_Affinity_ev 3.289

PM7_Ionization_Energy_ev 10.654

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -6.9715

PM7_Electronigativity_ev 6.9715

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 6.599024066530889

OPENEYE_Name 2-[5-methoxy-2-[(3-methoxypyridine-4-carbonyl)amino]-~{N}-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)c5ccncc5OC

Canonical_SMILES COc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccncc1OC

InChI 1/C32H36N8O3/c1-38(2)15-16-39(3)28-18-29(42-5)26(17-25(28)35-31(41)22-11-13-33-19-30(22)43-6)37-32-34-14-12-24(36-32)23-20-40(4)27-10-8-7-9-21(23)27/h7-14,17-20H,15-16H2,1-6H3,(H,35,41)(H,34,36,37)/p+1/fC32H37N8O3/h35,37-38H/q+1

InChI_3D 1S/C32H36N8O3/c1-38(2)15-16-39(3)28-18-29(42-5)26(17-25(28)35-31(41)22-11-13-33-19-30(22)43-6)37-32-34-14-12-24(36-32)23-20-40(4)27-10-8-7-9-21(23)27/h7-14,17-20H,15-16H2,1-6H3,(H,35,41)(H,34,36,37)/p+1

AuxInfo 1/1/N:27,28,26,25,29,30,1,2,3,4,5,6,9,10,32,31,7,8,11,12,13,15,14,22,17,18,16,19,20,21,24,23,33,34,38,35,37,40,39,36,41,42,43/E:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;;;d3;d12s13;s5;d4s13;d7;s7;d8s17;s8d18;s11d15;s6s14;;s15;;;;;;;;s31;s9d11;s10d23;d22s23;s12s16s25;s18s23;s17s24;s19s26s31;s27s28s32;d24;s20s29;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s38;s40;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-1.8991,-7.9515,0;3.9815,-1.4688,0;1.6,-5.3969,0;3.5595,-5.8224,0;-2.5761,-8.6946,0;4.292,-2.4247,0;-1.2936,-9.8631,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;-.9228,-8.168,0;1.736,1.0058,0;1.9062,-6.3489,0;2.277,-4.6539,0;2.8825,-6.5654,0;3.2602,-4.8629,0;-.6166,-9.12,0;3.0028,-1.2636,0;2.6421,-2.9607,0;-.2493,-7.4288,0;3.0028,2.268,0;2.51,-8.2569,0;6.3294,-7.1874,0;7.0909,-8.3791,0;5.4157,-3.7829,0;.6654,-10.2847,0;4.1611,-7.7338,0;5.1377,-7.9489,0;-2.2768,-9.6541,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;1.9708,-3.7019,0;.7276,-7.6425,0;3.1845,-7.5187,0;6.1143,-8.164,0;-.5527,-6.476,0;4.4388,-3.5693,0;.3606,-9.3323,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-2.0502,-7.4749,0;4.3155,-1.0968,0;1.1114,-5.2908,0;4.0476,-5.9307,0;-3.0643,-8.5863,0;4.7814,-2.5273,0;-1.1405,-10.3391,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.1409,-7.9197,0;2.8791,-8.5942,0;2.1727,-8.6261,0;5.8411,-7.0799,0;6.8177,-7.2949,0;6.4369,-6.6991,0;7.1985,-7.8908,0;6.9834,-8.8674,0;7.5792,-8.4866,0;5.3089,-4.2714,0;5.5226,-3.2945,0;5.9042,-3.8898,0;.1892,-10.4371,0;1.1416,-10.1323,0;.8178,-10.7609,0;4.2687,-7.2455,0;4.0536,-8.2221,0;5.2453,-7.4606,0;5.0302,-8.4372,0;1.482,-3.5965,0;.8793,-8.1189,0;6.0068,-8.6523,0;

Duplicates CHEMBL5191292_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p7.sdf

Formula	C₃₂H₃₇N₈O₃
MW	581.7
InChIKey	JQDANLPONAOSDC-VTDADHNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.74
logP	3.7701
PSA	110.87
MR	171.545
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.21079
PM7_Total_Energy_ev	-6796.75123
PM7_Electronic_Energy_ev	-78647.30888
PM7_Dipole_Debye	11.04467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.654
PM7_LUMO_Energy_ev	-3.289
PM7_COSMO_Area_square_ang	506.05
PM7_COSMO_Volue_cubic_ang	731.53
PM7_Electron_Affinity_ev	3.289
PM7_Ionization_Energy_ev	10.654
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-6.9715
PM7_Electronigativity_ev	6.9715
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	6.599024066530889
OPENEYE_Name	2-[5-methoxy-2-[(3-methoxypyridine-4-carbonyl)amino]-~{N}-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)c5ccncc5OC
Canonical_SMILES	COc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccncc1OC
InChI	1/C32H36N8O3/c1-38(2)15-16-39(3)28-18-29(42-5)26(17-25(28)35-31(41)22-11-13-33-19-30(22)43-6)37-32-34-14-12-24(36-32)23-20-40(4)27-10-8-7-9-21(23)27/h7-14,17-20H,15-16H2,1-6H3,(H,35,41)(H,34,36,37)/p+1/fC32H37N8O3/h35,37-38H/q+1
InChI_3D	1S/C32H36N8O3/c1-38(2)15-16-39(3)28-18-29(42-5)26(17-25(28)35-31(41)22-11-13-33-19-30(22)43-6)37-32-34-14-12-24(36-32)23-20-40(4)27-10-8-7-9-21(23)27/h7-14,17-20H,15-16H2,1-6H3,(H,35,41)(H,34,36,37)/p+1
AuxInfo	1/1/N:27,28,26,25,29,30,1,2,3,4,5,6,9,10,32,31,7,8,11,12,13,15,14,22,17,18,16,19,20,21,24,23,33,34,38,35,37,40,39,36,41,42,43/E:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;;;d3;d12s13;s5;d4s13;d7;s7;d8s17;s8d18;s11d15;s6s14;;s15;;;;;;;;s31;s9d11;s10d23;d22s23;s12s16s25;s18s23;s17s24;s19s26s31;s27s28s32;d24;s20s29;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s38;s40;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-1.8991,-7.9515,0;3.9815,-1.4688,0;1.6,-5.3969,0;3.5595,-5.8224,0;-2.5761,-8.6946,0;4.292,-2.4247,0;-1.2936,-9.8631,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;-.9228,-8.168,0;1.736,1.0058,0;1.9062,-6.3489,0;2.277,-4.6539,0;2.8825,-6.5654,0;3.2602,-4.8629,0;-.6166,-9.12,0;3.0028,-1.2636,0;2.6421,-2.9607,0;-.2493,-7.4288,0;3.0028,2.268,0;2.51,-8.2569,0;6.3294,-7.1874,0;7.0909,-8.3791,0;5.4157,-3.7829,0;.6654,-10.2847,0;4.1611,-7.7338,0;5.1377,-7.9489,0;-2.2768,-9.6541,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;1.9708,-3.7019,0;.7276,-7.6425,0;3.1845,-7.5187,0;6.1143,-8.164,0;-.5527,-6.476,0;4.4388,-3.5693,0;.3606,-9.3323,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-2.0502,-7.4749,0;4.3155,-1.0968,0;1.1114,-5.2908,0;4.0476,-5.9307,0;-3.0643,-8.5863,0;4.7814,-2.5273,0;-1.1405,-10.3391,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.1409,-7.9197,0;2.8791,-8.5942,0;2.1727,-8.6261,0;5.8411,-7.0799,0;6.8177,-7.2949,0;6.4369,-6.6991,0;7.1985,-7.8908,0;6.9834,-8.8674,0;7.5792,-8.4866,0;5.3089,-4.2714,0;5.5226,-3.2945,0;5.9042,-3.8898,0;.1892,-10.4371,0;1.1416,-10.1323,0;.8178,-10.7609,0;4.2687,-7.2455,0;4.0536,-8.2221,0;5.2453,-7.4606,0;5.0302,-8.4372,0;1.482,-3.5965,0;.8793,-8.1189,0;6.0068,-8.6523,0;
Duplicates	CHEMBL5191292_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p7.sdf