CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197356_p7 (2540226)

Formula C₃₄H₄₁N₈O₄

MW 625.75

InChIKey YXCLWFXPSGRATM-NYZJPRRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.23

logP 3.6155

PSA 131.1

MR 182.32

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.66451

PM7_Total_Energy_ev -7391.88963

PM7_Electronic_Energy_ev -89781.68329

PM7_Dipole_Debye 12.31682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.685

PM7_LUMO_Energy_ev -3.217

PM7_COSMO_Area_square_ang 519.68

PM7_COSMO_Volue_cubic_ang 785.35

PM7_Electron_Affinity_ev 3.217

PM7_Ionization_Energy_ev 10.685

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -6.951

PM7_Electronigativity_ev 6.951

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 6.469791242635243

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

SMILES c1ccc2c(c1)c(cn2CCCO)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)c5ccncc5OC

Canonical_SMILES OCCCn1cc(c2c1cccc2)c1ccnc(n1)Nc1cc(NC(=O)c2ccncc2OC)c(cc1OC)N(CC[NH+](C)C)C

InChI 1/C34H40N8O4/c1-40(2)16-17-41(3)30-20-31(45-4)28(19-27(30)37-33(44)24-11-13-35-21-32(24)46-5)39-34-36-14-12-26(38-34)25-22-42(15-8-18-43)29-10-7-6-9-23(25)29/h6-7,9-14,19-22,43H,8,15-18H2,1-5H3,(H,37,44)(H,36,38,39)/p+1/fC34H41N8O4/h37,39-40H/q+1

InChI_3D 1S/C34H40N8O4/c1-40(2)16-17-41(3)30-20-31(45-4)28(19-27(30)37-33(44)24-11-13-35-21-32(24)46-5)39-34-36-14-12-26(38-34)25-22-42(15-8-18-43)29-10-7-6-9-23(25)29/h6-7,9-14,19-22,43H,8,15-18H2,1-5H3,(H,37,44)(H,36,38,39)/p+1

AuxInfo 1/1/N:26,27,25,28,29,1,2,30,3,4,5,6,9,10,31,33,32,34,7,8,11,12,13,15,14,22,17,18,16,19,20,21,24,23,35,36,40,37,39,42,41,38,44,43,45,46/E:(1,2)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;;;d3;d12s13;s5;d4s13;d7;s7;d8s17;s8d18;s11d15;s6s14;;s15;;;;;;;s30;;s32;s30;s9d11;s10d23;d22s23;s12s16s31;s18s23;s17s24;s19s25s32;s26s27s33;d24;s34;s20s28;s21s29;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;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s44;s42;/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;2.51,-8.2569,0;6.3294,-7.1874,0;7.0909,-8.3791,0;5.4157,-3.7829,0;.6654,-10.2847,0;3.3118,3.219,0;3.0028,2.268,0;4.1611,-7.7338,0;5.1377,-7.9489,0;3.6208,4.1701,0;-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;3.9298,5.1211,0;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;2.1409,-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;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;4.2687,-7.2455,0;4.0536,-8.2221,0;5.2453,-7.4606,0;5.0302,-8.4372,0;3.1453,4.3246,0;4.0963,4.0156,0;1.482,-3.5965,0;.8793,-8.1189,0;3.5953,5.4927,0;6.0068,-8.6523,0;

Duplicates CHEMBL5197356_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p7.sdf

Formula	C₃₄H₄₁N₈O₄
MW	625.75
InChIKey	YXCLWFXPSGRATM-NYZJPRRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.23
logP	3.6155
PSA	131.1
MR	182.32
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.66451
PM7_Total_Energy_ev	-7391.88963
PM7_Electronic_Energy_ev	-89781.68329
PM7_Dipole_Debye	12.31682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.685
PM7_LUMO_Energy_ev	-3.217
PM7_COSMO_Area_square_ang	519.68
PM7_COSMO_Volue_cubic_ang	785.35
PM7_Electron_Affinity_ev	3.217
PM7_Ionization_Energy_ev	10.685
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-6.951
PM7_Electronigativity_ev	6.951
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	6.469791242635243
OPENEYE_Name	2-[4-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-2-[(3-methoxypyridine-4-carbonyl)amino]-~{N}-methyl-anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2CCCO)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)c5ccncc5OC
Canonical_SMILES	OCCCn1cc(c2c1cccc2)c1ccnc(n1)Nc1cc(NC(=O)c2ccncc2OC)c(cc1OC)N(CC[NH+](C)C)C
InChI	1/C34H40N8O4/c1-40(2)16-17-41(3)30-20-31(45-4)28(19-27(30)37-33(44)24-11-13-35-21-32(24)46-5)39-34-36-14-12-26(38-34)25-22-42(15-8-18-43)29-10-7-6-9-23(25)29/h6-7,9-14,19-22,43H,8,15-18H2,1-5H3,(H,37,44)(H,36,38,39)/p+1/fC34H41N8O4/h37,39-40H/q+1
InChI_3D	1S/C34H40N8O4/c1-40(2)16-17-41(3)30-20-31(45-4)28(19-27(30)37-33(44)24-11-13-35-21-32(24)46-5)39-34-36-14-12-26(38-34)25-22-42(15-8-18-43)29-10-7-6-9-23(25)29/h6-7,9-14,19-22,43H,8,15-18H2,1-5H3,(H,37,44)(H,36,38,39)/p+1
AuxInfo	1/1/N:26,27,25,28,29,1,2,30,3,4,5,6,9,10,31,33,32,34,7,8,11,12,13,15,14,22,17,18,16,19,20,21,24,23,35,36,40,37,39,42,41,38,44,43,45,46/E:(1,2)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;;;d3;d12s13;s5;d4s13;d7;s7;d8s17;s8d18;s11d15;s6s14;;s15;;;;;;;s30;;s32;s30;s9d11;s10d23;d22s23;s12s16s31;s18s23;s17s24;s19s25s32;s26s27s33;d24;s34;s20s28;s21s29;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;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s44;s42;/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;2.51,-8.2569,0;6.3294,-7.1874,0;7.0909,-8.3791,0;5.4157,-3.7829,0;.6654,-10.2847,0;3.3118,3.219,0;3.0028,2.268,0;4.1611,-7.7338,0;5.1377,-7.9489,0;3.6208,4.1701,0;-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;3.9298,5.1211,0;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;2.1409,-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;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;4.2687,-7.2455,0;4.0536,-8.2221,0;5.2453,-7.4606,0;5.0302,-8.4372,0;3.1453,4.3246,0;4.0963,4.0156,0;1.482,-3.5965,0;.8793,-8.1189,0;3.5953,5.4927,0;6.0068,-8.6523,0;
Duplicates	CHEMBL5197356_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p7.sdf