CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199836_p7 (2542831)

Formula C₃₈H₃₂N₆O₃

MW 620.71

InChIKey MLNUWUHQJIGDSL-BASFAYMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.95

logP 5.7456

PSA 129.51

MR 184.295

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.18963

PM7_Total_Energy_ev -7098.6828

PM7_Electronic_Energy_ev -77475.78214

PM7_Dipole_Debye 24.88476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.076

PM7_LUMO_Energy_ev -2.182

PM7_COSMO_Area_square_ang 577.77

PM7_COSMO_Volue_cubic_ang 746

PM7_Electron_Affinity_ev 2.182

PM7_Ionization_Energy_ev 8.076

PM7_Energy_Gap_ev 5.894

PM7_Global_Hardness_ev 2.947

PM7_Global_Softness_ev 0.33932813030200204

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -0.73675

PM7_Electrophilicity_ev 4.463291652527994

OPENEYE_Name 2-[4-[2-imidazol-1-yl-5-[[[(1~{R})-1-(1~{H}-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]ammonio]methyl]phenyl]phenyl]quinoline-4-carboxylate

SMILES c1ccc2c(c1)c(cc(n2)c3ccc(cc3)c4cc(ccc4n5ccnc5)C[NH2+]C(C(=O)NC)Cc6c[nH]c7c6cccc7)C(=O)[O-]

Canonical_SMILES CNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)[NH2+]Cc1ccc(c(c1)c1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O)n1cncc1

InChI 1/C38H32N6O3/c1-39-37(45)35(19-27-22-42-32-8-4-2-6-28(27)32)41-21-24-10-15-36(44-17-16-40-23-44)30(18-24)25-11-13-26(14-12-25)34-20-31(38(46)47)29-7-3-5-9-33(29)43-34/h2-18,20,22-23,35,41-42H,19,21H2,1H3,(H,39,45)(H,46,47)/f/h39,41H

InChI_3D 1S/C38H32N6O3/c1-39-37(45)35(19-27-22-42-32-8-4-2-6-28(27)32)41-21-24-10-15-36(44-17-16-40-23-44)30(18-24)25-11-13-26(14-12-25)34-20-31(38(46)47)29-7-3-5-9-33(29)43-34/h2-18,20,22-23,35,41-42H,19,21H2,1H3,(H,39,45)(H,46,47)/p+1/t35-/m1/s1

AuxInfo 1/1/N:35,2,1,4,3,6,5,13,12,11,7,8,9,10,14,17,18,15,36,16,37,19,20,27,23,24,28,22,21,25,26,30,29,32,38,31,34,33,43,39,44,41,40,42,46,45,47/E:(11,12)(13,14)(46,47)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;;s3;s4;d11;;;;d17;;;d5;d6;s7d8;s9d10;s15s23;d16s21;s11d15;d19s22;d12s21;d13s22;s14d25;s16s24;s26;;;s28;s27;s34s36;s17d20;s29d32;s19s30;s18s20s31;s34s35;s37s38;d33;d34;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s35;s35;s35;s36;s36;s37;s37;s38;s41;s43;s44;s44;/rC:;12.736,-2.2599,0;0,1.0089,0;13.718,-2.4772,0;.8707,-.4993,0;12.4375,-1.3048,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;8.7148,3.9736,0;.8707,1.5185,0;14.4016,-1.7394,0;7.8485,4.4834,0;7.8349,2.4783,0;3.4805,-.0073,0;3.8787,5.2291,0;4.5448,4.4832,0;13.9363,.8398,0;5.3641,5.8803,0;1.7371,0,0;13.1099,-.5646,0;6.0999,2.4927,0;4.3535,1.4968,0;6.9686,2.988,0;2.6039,-.5053,0;8.7036,2.9736,0;13.0129,.4378,0;1.7414,1.0089,0;14.0931,-.7822,0;6.9709,3.9932,0;3.4848,1.0014,0;2.5983,-1.5053,0;10.782,.5903,0;9.2749,-.2633,0;12.151,.945,0;9.5655,2.4664,0;11.2892,1.4521,0;4.3853,6.0929,0;2.6125,1.5125,0;14.6038,.0858,0;5.4627,4.8807,0;9.7821,.5986,0;10.4273,1.9593,0;1.7295,-2.0004,0;11.2748,-.2799,0;3.4615,-2.0101,0;-.4326,-.2506,0;12.3978,-2.6282,0;-.4338,1.2576,0;13.8672,-2.9544,0;.8712,-.9993,0;11.9492,-1.1971,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;9.1502,4.2193,0;.8707,2.0185,0;14.8898,-1.8475,0;7.8541,4.9833,0;7.8315,1.9783,0;3.9121,-.2597,0;3.3812,5.1795,0;4.4374,3.9949,0;14.0444,1.328,0;5.7375,6.2129,0;8.844,-.0097,0;9.7058,-.5169,0;9.0213,-.6942,0;12.4046,1.3759,0;11.8975,.514,0;9.3119,2.0355,0;9.8191,2.8974,0;11.5428,1.8831,0;15.1015,.1339,0;9.5357,1.0336,0;10.1737,1.5284,0;10.6809,2.3902,0;

Duplicates CHEMBL5199836_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p7.sdf

Formula	C₃₈H₃₂N₆O₃
MW	620.71
InChIKey	MLNUWUHQJIGDSL-BASFAYMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.95
logP	5.7456
PSA	129.51
MR	184.295
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.18963
PM7_Total_Energy_ev	-7098.6828
PM7_Electronic_Energy_ev	-77475.78214
PM7_Dipole_Debye	24.88476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.076
PM7_LUMO_Energy_ev	-2.182
PM7_COSMO_Area_square_ang	577.77
PM7_COSMO_Volue_cubic_ang	746
PM7_Electron_Affinity_ev	2.182
PM7_Ionization_Energy_ev	8.076
PM7_Energy_Gap_ev	5.894
PM7_Global_Hardness_ev	2.947
PM7_Global_Softness_ev	0.33932813030200204
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-0.73675
PM7_Electrophilicity_ev	4.463291652527994
OPENEYE_Name	2-[4-[2-imidazol-1-yl-5-[[[(1~{R})-1-(1~{H}-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]ammonio]methyl]phenyl]phenyl]quinoline-4-carboxylate
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(cc3)c4cc(ccc4n5ccnc5)C[NH2+]C(C(=O)NC)Cc6c[nH]c7c6cccc7)C(=O)[O-]
Canonical_SMILES	CNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)[NH2+]Cc1ccc(c(c1)c1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O)n1cncc1
InChI	1/C38H32N6O3/c1-39-37(45)35(19-27-22-42-32-8-4-2-6-28(27)32)41-21-24-10-15-36(44-17-16-40-23-44)30(18-24)25-11-13-26(14-12-25)34-20-31(38(46)47)29-7-3-5-9-33(29)43-34/h2-18,20,22-23,35,41-42H,19,21H2,1H3,(H,39,45)(H,46,47)/f/h39,41H
InChI_3D	1S/C38H32N6O3/c1-39-37(45)35(19-27-22-42-32-8-4-2-6-28(27)32)41-21-24-10-15-36(44-17-16-40-23-44)30(18-24)25-11-13-26(14-12-25)34-20-31(38(46)47)29-7-3-5-9-33(29)43-34/h2-18,20,22-23,35,41-42H,19,21H2,1H3,(H,39,45)(H,46,47)/p+1/t35-/m1/s1
AuxInfo	1/1/N:35,2,1,4,3,6,5,13,12,11,7,8,9,10,14,17,18,15,36,16,37,19,20,27,23,24,28,22,21,25,26,30,29,32,38,31,34,33,43,39,44,41,40,42,46,45,47/E:(11,12)(13,14)(46,47)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;;s3;s4;d11;;;;d17;;;d5;d6;s7d8;s9d10;s15s23;d16s21;s11d15;d19s22;d12s21;d13s22;s14d25;s16s24;s26;;;s28;s27;s34s36;s17d20;s29d32;s19s30;s18s20s31;s34s35;s37s38;d33;d34;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s35;s35;s35;s36;s36;s37;s37;s38;s41;s43;s44;s44;/rC:;12.736,-2.2599,0;0,1.0089,0;13.718,-2.4772,0;.8707,-.4993,0;12.4375,-1.3048,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;8.7148,3.9736,0;.8707,1.5185,0;14.4016,-1.7394,0;7.8485,4.4834,0;7.8349,2.4783,0;3.4805,-.0073,0;3.8787,5.2291,0;4.5448,4.4832,0;13.9363,.8398,0;5.3641,5.8803,0;1.7371,0,0;13.1099,-.5646,0;6.0999,2.4927,0;4.3535,1.4968,0;6.9686,2.988,0;2.6039,-.5053,0;8.7036,2.9736,0;13.0129,.4378,0;1.7414,1.0089,0;14.0931,-.7822,0;6.9709,3.9932,0;3.4848,1.0014,0;2.5983,-1.5053,0;10.782,.5903,0;9.2749,-.2633,0;12.151,.945,0;9.5655,2.4664,0;11.2892,1.4521,0;4.3853,6.0929,0;2.6125,1.5125,0;14.6038,.0858,0;5.4627,4.8807,0;9.7821,.5986,0;10.4273,1.9593,0;1.7295,-2.0004,0;11.2748,-.2799,0;3.4615,-2.0101,0;-.4326,-.2506,0;12.3978,-2.6282,0;-.4338,1.2576,0;13.8672,-2.9544,0;.8712,-.9993,0;11.9492,-1.1971,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;9.1502,4.2193,0;.8707,2.0185,0;14.8898,-1.8475,0;7.8541,4.9833,0;7.8315,1.9783,0;3.9121,-.2597,0;3.3812,5.1795,0;4.4374,3.9949,0;14.0444,1.328,0;5.7375,6.2129,0;8.844,-.0097,0;9.7058,-.5169,0;9.0213,-.6942,0;12.4046,1.3759,0;11.8975,.514,0;9.3119,2.0355,0;9.8191,2.8974,0;11.5428,1.8831,0;15.1015,.1339,0;9.5357,1.0336,0;10.1737,1.5284,0;10.6809,2.3902,0;
Duplicates	CHEMBL5199836_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p7.sdf