CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193217_p7 (2535697)

Formula C₃₈H₅₄N₈O

MW 638.9

InChIKey UTYGYPWGEYATDR-TVXVENSMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 101

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.2

logP 4.4064

PSA 86.03

MR 205.494

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 352.3041

PM7_Total_Energy_ev -7167.37272

PM7_Electronic_Energy_ev -82983.75037

PM7_Dipole_Debye 25.78113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.456

PM7_LUMO_Energy_ev -5.188

PM7_COSMO_Area_square_ang 685.12

PM7_COSMO_Volue_cubic_ang 824.37

PM7_Electron_Affinity_ev 5.188

PM7_Ionization_Energy_ev 11.456

PM7_Energy_Gap_ev 6.268

PM7_Global_Hardness_ev 3.134

PM7_Global_Softness_ev 0.3190810465858328

PM7_Chemical_Potential_ev -8.322

PM7_Electronigativity_ev 8.322

PM7_Back_Donation_Energy_ev -0.7835

PM7_Electrophilicity_ev 11.049088066368858

OPENEYE_Name [4-[[1-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methylamino]-7-[6-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-pyridyl]-5-isoquinolyl]-ethyl-amino]cyclohexyl]-dimethyl-ammonium

SMILES c1cc(ncc1c2cc3c(ccnc3NCc4c(cc([nH]c4=O)C)C)c(c2)N(C5CCC(CC5)[NH+](C)C)CC)C[NH+]6CCN(CC6)C

Canonical_SMILES CCN(c1cc(cc2c1ccnc2NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)C[NH+]1CCN(CC1)C)[C@@H]1CC[C@H](CC1)[NH+](C)C

InChI 1/C38H52N8O/c1-7-46(32-12-10-31(11-13-32)43(4)5)36-22-29(28-8-9-30(40-23-28)25-45-18-16-44(6)17-19-45)21-34-33(36)14-15-39-37(34)41-24-35-26(2)20-27(3)42-38(35)47/h8-9,14-15,20-23,31-32H,7,10-13,16-19,24-25H2,1-6H3,(H,39,41)(H,42,47)/p+2/fC38H54N8O/h41-43,45H/q+2

InChI_3D 1S/C38H52N8O/c1-7-46(32-12-10-31(11-13-32)43(4)5)36-22-29(28-8-9-30(40-23-28)25-45-18-16-44(6)17-19-45)21-34-33(36)14-15-39-37(34)41-24-35-26(2)20-27(3)42-38(35)47/h8-9,14-15,20-23,31-32H,7,10-13,16-19,24-25H2,1-6H3,(H,39,41)(H,42,47)/p+2/t31-,32-

AuxInfo 1/1/N:32,30,31,34,35,33,38,1,2,22,23,20,21,3,6,24,25,26,27,15,4,5,7,37,36,16,18,10,11,13,29,28,8,9,17,12,14,19,40,39,44,41,46,42,43,45,47/E:(4,5)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s3;d4s8;s1d7;s4d5s10;s5d8;s2;s9;;s15;d16;d15;s17;;;s20;s21;;;s24;s25;s20s21;s22s23;s16;s18;;;;;s13;s17;s32;s7d13;s6d14;s18s19;s24s25s33;s26s27s36;s14s37;s12s28s38;s29s34s35;d19;s1;s2;s3;s4;s5;s6;s7;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s41;s44;s43;s46;/rC:-1.7328,1.005,0;-2.6025,1.4987,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4805,-.0073,0;-.8719,2.5115,0;1.7371,0,0;1.7414,1.0089,0;-.8675,1.5063,0;0,1.0089,0;.8707,-.4993,0;-2.6069,2.5039,0;2.6125,1.5125,0;5.2201,5.0087,0;4.3547,4.5075,0;4.3504,3.5074,0;6.0899,4.5049,0;5.2202,3.0036,0;-1.6274,-3.2968,0;.0031,-3.8901,0;-1.9711,-4.2414,0;-.3406,-4.8347,0;-4.7101,5.5809,0;-6.3371,4.9787,0;-4.3613,4.6383,0;-5.9882,4.0361,0;-.642,-3.1259,0;-1.3294,-5.0151,0;3.4894,5.0087,0;6.9551,5.0061,0;2.6057,-3.2474,0;-6.0435,6.6843,0;-2.3482,-6.7543,0;-3.7136,-6.3857,0;-3.4766,2.9975,0;3.4829,3.01,0;1.7391,-2.7484,0;-1.7417,3.0154,0;3.4848,1.0014,0;6.0943,3.4997,0;-5.6963,5.7465,0;-4.9986,3.8613,0;2.6154,2.5125,0;.8726,-2.2493,0;-2.8466,-5.8873,0;5.2157,2.0036,0;-1.7306,.505,0;-3.034,1.2461,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;-.4393,2.7622,0;5.2201,5.5087,0;-1.6264,-2.7968,0;-2.1197,-3.2096,0;.4364,-4.1396,0;.3237,-3.5064,0;-2.4036,-3.9906,0;-2.2939,-4.6232,0;-.3386,-5.3347,0;.152,-4.9205,0;-4.7138,6.0809,0;-4.2183,5.6709,0;-6.769,4.7268,0;-6.6598,5.3606,0;-3.9301,4.8915,0;-4.0363,4.2583,0;-5.9874,3.5361,0;-6.4803,3.9476,0;-.8126,-2.6559,0;-1.1575,-5.4846,0;3.2388,4.5761,0;3.7401,5.4414,0;3.0568,5.2594,0;6.7045,5.4388,0;7.2058,4.5735,0;7.3878,5.2568,0;2.3562,-3.6807,0;2.8552,-2.8142,0;3.039,-3.497,0;-6.5124,6.5108,0;-5.5746,6.8579,0;-6.217,7.1532,0;-1.9147,-6.5051,0;-2.7817,-7.0035,0;-2.099,-7.1878,0;-3.9628,-5.9522,0;-3.4644,-6.8192,0;-4.147,-6.6349,0;-3.7234,2.5626,0;-3.2298,3.4323,0;3.2342,3.4437,0;3.7316,2.5762,0;1.9887,-2.3151,0;1.4896,-3.1817,0;6.527,3.2491,0;2.1831,2.7638,0;-5.1679,3.3909,0;-3.0958,-5.4538,0;

Duplicates CHEMBL5193217_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p7.sdf

Formula	C₃₈H₅₄N₈O
MW	638.9
InChIKey	UTYGYPWGEYATDR-TVXVENSMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	101
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.2
logP	4.4064
PSA	86.03
MR	205.494
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	352.3041
PM7_Total_Energy_ev	-7167.37272
PM7_Electronic_Energy_ev	-82983.75037
PM7_Dipole_Debye	25.78113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.456
PM7_LUMO_Energy_ev	-5.188
PM7_COSMO_Area_square_ang	685.12
PM7_COSMO_Volue_cubic_ang	824.37
PM7_Electron_Affinity_ev	5.188
PM7_Ionization_Energy_ev	11.456
PM7_Energy_Gap_ev	6.268
PM7_Global_Hardness_ev	3.134
PM7_Global_Softness_ev	0.3190810465858328
PM7_Chemical_Potential_ev	-8.322
PM7_Electronigativity_ev	8.322
PM7_Back_Donation_Energy_ev	-0.7835
PM7_Electrophilicity_ev	11.049088066368858
OPENEYE_Name	[4-[[1-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methylamino]-7-[6-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-pyridyl]-5-isoquinolyl]-ethyl-amino]cyclohexyl]-dimethyl-ammonium
SMILES	c1cc(ncc1c2cc3c(ccnc3NCc4c(cc([nH]c4=O)C)C)c(c2)N(C5CCC(CC5)[NH+](C)C)CC)C[NH+]6CCN(CC6)C
Canonical_SMILES	CCN(c1cc(cc2c1ccnc2NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)C[NH+]1CCN(CC1)C)[C@@H]1CC[C@H](CC1)[NH+](C)C
InChI	1/C38H52N8O/c1-7-46(32-12-10-31(11-13-32)43(4)5)36-22-29(28-8-9-30(40-23-28)25-45-18-16-44(6)17-19-45)21-34-33(36)14-15-39-37(34)41-24-35-26(2)20-27(3)42-38(35)47/h8-9,14-15,20-23,31-32H,7,10-13,16-19,24-25H2,1-6H3,(H,39,41)(H,42,47)/p+2/fC38H54N8O/h41-43,45H/q+2
InChI_3D	1S/C38H52N8O/c1-7-46(32-12-10-31(11-13-32)43(4)5)36-22-29(28-8-9-30(40-23-28)25-45-18-16-44(6)17-19-45)21-34-33(36)14-15-39-37(34)41-24-35-26(2)20-27(3)42-38(35)47/h8-9,14-15,20-23,31-32H,7,10-13,16-19,24-25H2,1-6H3,(H,39,41)(H,42,47)/p+2/t31-,32-
AuxInfo	1/1/N:32,30,31,34,35,33,38,1,2,22,23,20,21,3,6,24,25,26,27,15,4,5,7,37,36,16,18,10,11,13,29,28,8,9,17,12,14,19,40,39,44,41,46,42,43,45,47/E:(4,5)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s3;d4s8;s1d7;s4d5s10;s5d8;s2;s9;;s15;d16;d15;s17;;;s20;s21;;;s24;s25;s20s21;s22s23;s16;s18;;;;;s13;s17;s32;s7d13;s6d14;s18s19;s24s25s33;s26s27s36;s14s37;s12s28s38;s29s34s35;d19;s1;s2;s3;s4;s5;s6;s7;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s41;s44;s43;s46;/rC:-1.7328,1.005,0;-2.6025,1.4987,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4805,-.0073,0;-.8719,2.5115,0;1.7371,0,0;1.7414,1.0089,0;-.8675,1.5063,0;0,1.0089,0;.8707,-.4993,0;-2.6069,2.5039,0;2.6125,1.5125,0;5.2201,5.0087,0;4.3547,4.5075,0;4.3504,3.5074,0;6.0899,4.5049,0;5.2202,3.0036,0;-1.6274,-3.2968,0;.0031,-3.8901,0;-1.9711,-4.2414,0;-.3406,-4.8347,0;-4.7101,5.5809,0;-6.3371,4.9787,0;-4.3613,4.6383,0;-5.9882,4.0361,0;-.642,-3.1259,0;-1.3294,-5.0151,0;3.4894,5.0087,0;6.9551,5.0061,0;2.6057,-3.2474,0;-6.0435,6.6843,0;-2.3482,-6.7543,0;-3.7136,-6.3857,0;-3.4766,2.9975,0;3.4829,3.01,0;1.7391,-2.7484,0;-1.7417,3.0154,0;3.4848,1.0014,0;6.0943,3.4997,0;-5.6963,5.7465,0;-4.9986,3.8613,0;2.6154,2.5125,0;.8726,-2.2493,0;-2.8466,-5.8873,0;5.2157,2.0036,0;-1.7306,.505,0;-3.034,1.2461,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;-.4393,2.7622,0;5.2201,5.5087,0;-1.6264,-2.7968,0;-2.1197,-3.2096,0;.4364,-4.1396,0;.3237,-3.5064,0;-2.4036,-3.9906,0;-2.2939,-4.6232,0;-.3386,-5.3347,0;.152,-4.9205,0;-4.7138,6.0809,0;-4.2183,5.6709,0;-6.769,4.7268,0;-6.6598,5.3606,0;-3.9301,4.8915,0;-4.0363,4.2583,0;-5.9874,3.5361,0;-6.4803,3.9476,0;-.8126,-2.6559,0;-1.1575,-5.4846,0;3.2388,4.5761,0;3.7401,5.4414,0;3.0568,5.2594,0;6.7045,5.4388,0;7.2058,4.5735,0;7.3878,5.2568,0;2.3562,-3.6807,0;2.8552,-2.8142,0;3.039,-3.497,0;-6.5124,6.5108,0;-5.5746,6.8579,0;-6.217,7.1532,0;-1.9147,-6.5051,0;-2.7817,-7.0035,0;-2.099,-7.1878,0;-3.9628,-5.9522,0;-3.4644,-6.8192,0;-4.147,-6.6349,0;-3.7234,2.5626,0;-3.2298,3.4323,0;3.2342,3.4437,0;3.7316,2.5762,0;1.9887,-2.3151,0;1.4896,-3.1817,0;6.527,3.2491,0;2.1831,2.7638,0;-5.1679,3.3909,0;-3.0958,-5.4538,0;
Duplicates	CHEMBL5193217_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p7.sdf