CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190398_p7 (2532615)

Formula C₃₆H₅₁N₉O

MW 625.86

InChIKey LDQFRHVZVMAXPN-FMNMXMNQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 97

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 3.9329

PSA 98.92

MR 199.04

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 369.70514

PM7_Total_Energy_ev -7067.04327

PM7_Electronic_Energy_ev -80116.0125

PM7_Dipole_Debye 34.53499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.193

PM7_LUMO_Energy_ev -5.113

PM7_COSMO_Area_square_ang 662.55

PM7_COSMO_Volue_cubic_ang 793.7

PM7_Electron_Affinity_ev 5.113

PM7_Ionization_Energy_ev 11.193

PM7_Energy_Gap_ev 6.08

PM7_Global_Hardness_ev 3.04

PM7_Global_Softness_ev 0.32894736842105265

PM7_Chemical_Potential_ev -8.153

PM7_Electronigativity_ev 8.153

PM7_Back_Donation_Energy_ev -0.76

PM7_Electrophilicity_ev 10.932797532894737

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

SMILES c1cnc(c2c1c(cc(c2)c3cnc(nc3)N4CC[NH+](CC4)C)N(C5CCC(CC5)[NH+](C)C)CC)NCc6c(cc([nH]c6=O)C)C

Canonical_SMILES CCN(c1cc(cc2c1ccnc2NCc1c(C)cc([nH]c1=O)C)c1cnc(nc1)N1CC[N@H+](CC1)C)[C@@H]1CC[C@H](CC1)[NH+](C)C

InChI 1/C36H49N9O/c1-7-45(29-10-8-28(9-11-29)42(4)5)33-20-26(27-21-39-36(40-22-27)44-16-14-43(6)15-17-44)19-31-30(33)12-13-37-34(31)38-23-32-24(2)18-25(3)41-35(32)46/h12-13,18-22,28-29H,7-11,14-17,23H2,1-6H3,(H,37,38)(H,41,46)/p+2/fC36H51N9O/h38,41-43H/q+2

InChI_3D 1S/C36H49N9O/c1-7-45(29-10-8-28(9-11-29)42(4)5)33-20-26(27-21-39-36(40-22-27)44-16-14-43(6)15-17-44)19-31-30(33)12-13-37-34(31)38-23-32-24(2)18-25(3)41-35(32)46/h12-13,18-22,28-29H,7-11,14-17,23H2,1-6H3,(H,37,38)(H,41,46)/p+2/t28-,29-

AuxInfo 1/1/N:31,29,30,33,34,32,36,21,22,19,20,1,4,25,26,23,24,14,2,3,5,6,35,15,17,9,10,28,27,7,8,16,11,12,18,13,37,43,38,39,40,45,42,41,44,46/E:(4,5)(8,9)(10,11)(14,15)(16,17)(21,22)(39,40)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1;d2s7;s2d3;d5s6s9;s3d7;s8;;;s14;d15;d14;s16;;;s19;s20;;;s23;s24;s19s20;s21s22;s15;s17;;;;;s16;s31;s4d12;s5d13;d6s13;s17s18;s13s23s24;s25s26s32;s12s35;s11s27s36;s28s33s34;d18;s1;s2;s3;s4;s5;s6;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s40;s43;s42;s45;/rC:2.6039,-.5053,0;.8707,1.5185,0;;3.4805,-.0073,0;-1.7371,1.0024,0;-.8718,2.5063,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;.8707,-.4993,0;2.6125,1.5125,0;-2.6069,2.5034,0;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;-3.4682,4.0045,0;-4.3376,2.5033,0;-4.338,4.5082,0;-5.2074,3.007,0;-.642,-3.1259,0;-1.3294,-5.0151,0;3.4894,5.0087,0;6.9551,5.0061,0;2.6057,-3.2474,0;-5.8051,5.6583,0;-2.3482,-6.7543,0;-3.7136,-6.3857,0;3.4829,3.01,0;1.7391,-2.7484,0;3.4848,1.0014,0;-2.6111,1.4985,0;-1.7373,3.0073,0;6.0943,3.4997,0;-3.4723,3.0046,0;-5.2119,4.0119,0;2.6154,2.5125,0;.8726,-2.2493,0;-2.8466,-5.8873,0;5.2157,2.0036,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.7349,.5024,0;-.4392,2.757,0;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;-2.9761,3.9162,0;-3.2962,4.474,0;-4.6591,2.1204,0;-4.016,2.1204,0;-4.0154,4.8902,0;-4.6574,4.8929,0;-5.7,3.0926,0;-5.3781,2.537,0;-.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;-5.3347,5.8278,0;-6.2755,5.4888,0;-5.9746,6.1287,0;-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;3.2342,3.4437,0;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;-5.7042,3.9248,0;-3.0958,-5.4538,0;

Duplicates CHEMBL5190398_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p7.sdf

Formula	C₃₆H₅₁N₉O
MW	625.86
InChIKey	LDQFRHVZVMAXPN-FMNMXMNQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	97
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	3.9329
PSA	98.92
MR	199.04
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	369.70514
PM7_Total_Energy_ev	-7067.04327
PM7_Electronic_Energy_ev	-80116.0125
PM7_Dipole_Debye	34.53499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.193
PM7_LUMO_Energy_ev	-5.113
PM7_COSMO_Area_square_ang	662.55
PM7_COSMO_Volue_cubic_ang	793.7
PM7_Electron_Affinity_ev	5.113
PM7_Ionization_Energy_ev	11.193
PM7_Energy_Gap_ev	6.08
PM7_Global_Hardness_ev	3.04
PM7_Global_Softness_ev	0.32894736842105265
PM7_Chemical_Potential_ev	-8.153
PM7_Electronigativity_ev	8.153
PM7_Back_Donation_Energy_ev	-0.76
PM7_Electrophilicity_ev	10.932797532894737
OPENEYE_Name	[4-[[1-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methylamino]-7-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]-5-isoquinolyl]-ethyl-amino]cyclohexyl]-dimethyl-ammonium
SMILES	c1cnc(c2c1c(cc(c2)c3cnc(nc3)N4CC[NH+](CC4)C)N(C5CCC(CC5)[NH+](C)C)CC)NCc6c(cc([nH]c6=O)C)C
Canonical_SMILES	CCN(c1cc(cc2c1ccnc2NCc1c(C)cc([nH]c1=O)C)c1cnc(nc1)N1CC[N@H+](CC1)C)[C@@H]1CC[C@H](CC1)[NH+](C)C
InChI	1/C36H49N9O/c1-7-45(29-10-8-28(9-11-29)42(4)5)33-20-26(27-21-39-36(40-22-27)44-16-14-43(6)15-17-44)19-31-30(33)12-13-37-34(31)38-23-32-24(2)18-25(3)41-35(32)46/h12-13,18-22,28-29H,7-11,14-17,23H2,1-6H3,(H,37,38)(H,41,46)/p+2/fC36H51N9O/h38,41-43H/q+2
InChI_3D	1S/C36H49N9O/c1-7-45(29-10-8-28(9-11-29)42(4)5)33-20-26(27-21-39-36(40-22-27)44-16-14-43(6)15-17-44)19-31-30(33)12-13-37-34(31)38-23-32-24(2)18-25(3)41-35(32)46/h12-13,18-22,28-29H,7-11,14-17,23H2,1-6H3,(H,37,38)(H,41,46)/p+2/t28-,29-
AuxInfo	1/1/N:31,29,30,33,34,32,36,21,22,19,20,1,4,25,26,23,24,14,2,3,5,6,35,15,17,9,10,28,27,7,8,16,11,12,18,13,37,43,38,39,40,45,42,41,44,46/E:(4,5)(8,9)(10,11)(14,15)(16,17)(21,22)(39,40)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1;d2s7;s2d3;d5s6s9;s3d7;s8;;;s14;d15;d14;s16;;;s19;s20;;;s23;s24;s19s20;s21s22;s15;s17;;;;;s16;s31;s4d12;s5d13;d6s13;s17s18;s13s23s24;s25s26s32;s12s35;s11s27s36;s28s33s34;d18;s1;s2;s3;s4;s5;s6;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s40;s43;s42;s45;/rC:2.6039,-.5053,0;.8707,1.5185,0;;3.4805,-.0073,0;-1.7371,1.0024,0;-.8718,2.5063,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;.8707,-.4993,0;2.6125,1.5125,0;-2.6069,2.5034,0;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;-3.4682,4.0045,0;-4.3376,2.5033,0;-4.338,4.5082,0;-5.2074,3.007,0;-.642,-3.1259,0;-1.3294,-5.0151,0;3.4894,5.0087,0;6.9551,5.0061,0;2.6057,-3.2474,0;-5.8051,5.6583,0;-2.3482,-6.7543,0;-3.7136,-6.3857,0;3.4829,3.01,0;1.7391,-2.7484,0;3.4848,1.0014,0;-2.6111,1.4985,0;-1.7373,3.0073,0;6.0943,3.4997,0;-3.4723,3.0046,0;-5.2119,4.0119,0;2.6154,2.5125,0;.8726,-2.2493,0;-2.8466,-5.8873,0;5.2157,2.0036,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.7349,.5024,0;-.4392,2.757,0;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;-2.9761,3.9162,0;-3.2962,4.474,0;-4.6591,2.1204,0;-4.016,2.1204,0;-4.0154,4.8902,0;-4.6574,4.8929,0;-5.7,3.0926,0;-5.3781,2.537,0;-.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;-5.3347,5.8278,0;-6.2755,5.4888,0;-5.9746,6.1287,0;-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;3.2342,3.4437,0;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;-5.7042,3.9248,0;-3.0958,-5.4538,0;
Duplicates	CHEMBL5190398_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p7.sdf