CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199836_p0 (2542830)

Formula C₃₈H₃₂N₆O₃

MW 620.71

InChIKey MLNUWUHQJIGDSL-ARDPAIDZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 85

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 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.24

logP 7.1627

PSA 124.93

MR 183.037

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.17086

PM7_Total_Energy_ev -7100.34807

PM7_Electronic_Energy_ev -70987.46295

PM7_Dipole_Debye 10.92536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -1.69

PM7_COSMO_Area_square_ang 616.37

PM7_COSMO_Volue_cubic_ang 745.61

PM7_Electron_Affinity_ev 1.69

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 3.850699885942401

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

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

Canonical_SMILES CNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NCc1ccc(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/h39,46H

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)/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:35,2,1,4,3,6,5,13,12,11,7,8,9,10,14,17,18,15,36,16,37,19,20,27,23,24,28,22,21,25,26,30,29,32,38,31,34,33,43,39,44,41,40,42,46,47,45/E:(11,12)(13,14)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47;/rC:;3.0353,6.4297,0;0,1.0089,0;2.364,7.1788,0;.8707,-.4993,0;4.0139,6.6383,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;8.7059,3.9891,0;.8707,1.5185,0;2.6714,8.1364,0;8.7035,2.9839,0;6.9709,3.9932,0;3.4805,-.0073,0;7.3239,-.8123,0;7.0212,.1407,0;5.147,8.9967,0;8.6408,.1344,0;1.7371,0,0;4.3289,7.5875,0;6.0999,2.4927,0;4.3535,1.4968,0;6.9686,2.988,0;2.6039,-.5053,0;7.8396,4.4887,0;5.2499,7.9949,0;1.7414,1.0089,0;3.6568,8.3374,0;7.8348,2.4783,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.4816,7.8556,0;8.9837,8.718,0;6.1147,7.4928,0;7.842,5.4887,0;6.9796,6.9907,0;8.3253,-.8163,0;2.6125,1.5125,0;4.1625,9.2083,0;7.8307,.7283,0;8.4816,7.8532,0;7.8444,6.4887,0;1.7295,-2.0004,0;6.9837,8.7228,0;3.4615,-2.0101,0;-.4326,-.2506,0;2.8803,5.9544,0;-.4338,1.2576,0;1.875,7.0745,0;.8712,-.9993,0;4.3474,6.2658,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;9.1392,4.2387,0;.8707,2.0185,0;2.3377,8.5087,0;9.1367,2.7342,0;6.5389,4.2449,0;3.9121,-.2597,0;7.0279,-1.2153,0;6.5462,.2969,0;5.5193,9.3305,0;9.1171,.2864,0;9.4161,8.467,0;8.5513,8.969,0;9.2347,9.1504,0;5.8637,7.0604,0;6.3658,7.9252,0;7.342,5.4899,0;8.342,5.4875,0;6.7285,6.5583,0;3.9601,9.6655,0;8.7306,7.4196,0;8.278,6.7376,0;3.4588,-2.5101,0;

Duplicates CHEMBL5199836_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p0.sdf

Formula	C₃₈H₃₂N₆O₃
MW	620.71
InChIKey	MLNUWUHQJIGDSL-ARDPAIDZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	85
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	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.24
logP	7.1627
PSA	124.93
MR	183.037
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.17086
PM7_Total_Energy_ev	-7100.34807
PM7_Electronic_Energy_ev	-70987.46295
PM7_Dipole_Debye	10.92536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-1.69
PM7_COSMO_Area_square_ang	616.37
PM7_COSMO_Volue_cubic_ang	745.61
PM7_Electron_Affinity_ev	1.69
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	3.850699885942401
OPENEYE_Name	2-[4-[2-imidazol-1-yl-5-[[[(1~{R})-1-(1~{H}-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]amino]methyl]phenyl]phenyl]quinoline-4-carboxylic acid
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(cc3)c4cc(ccc4n5ccnc5)CNC(C(=O)NC)Cc6c[nH]c7c6cccc7)C(=O)O
Canonical_SMILES	CNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NCc1ccc(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/h39,46H
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)/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:35,2,1,4,3,6,5,13,12,11,7,8,9,10,14,17,18,15,36,16,37,19,20,27,23,24,28,22,21,25,26,30,29,32,38,31,34,33,43,39,44,41,40,42,46,47,45/E:(11,12)(13,14)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47;/rC:;3.0353,6.4297,0;0,1.0089,0;2.364,7.1788,0;.8707,-.4993,0;4.0139,6.6383,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;8.7059,3.9891,0;.8707,1.5185,0;2.6714,8.1364,0;8.7035,2.9839,0;6.9709,3.9932,0;3.4805,-.0073,0;7.3239,-.8123,0;7.0212,.1407,0;5.147,8.9967,0;8.6408,.1344,0;1.7371,0,0;4.3289,7.5875,0;6.0999,2.4927,0;4.3535,1.4968,0;6.9686,2.988,0;2.6039,-.5053,0;7.8396,4.4887,0;5.2499,7.9949,0;1.7414,1.0089,0;3.6568,8.3374,0;7.8348,2.4783,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.4816,7.8556,0;8.9837,8.718,0;6.1147,7.4928,0;7.842,5.4887,0;6.9796,6.9907,0;8.3253,-.8163,0;2.6125,1.5125,0;4.1625,9.2083,0;7.8307,.7283,0;8.4816,7.8532,0;7.8444,6.4887,0;1.7295,-2.0004,0;6.9837,8.7228,0;3.4615,-2.0101,0;-.4326,-.2506,0;2.8803,5.9544,0;-.4338,1.2576,0;1.875,7.0745,0;.8712,-.9993,0;4.3474,6.2658,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;9.1392,4.2387,0;.8707,2.0185,0;2.3377,8.5087,0;9.1367,2.7342,0;6.5389,4.2449,0;3.9121,-.2597,0;7.0279,-1.2153,0;6.5462,.2969,0;5.5193,9.3305,0;9.1171,.2864,0;9.4161,8.467,0;8.5513,8.969,0;9.2347,9.1504,0;5.8637,7.0604,0;6.3658,7.9252,0;7.342,5.4899,0;8.342,5.4875,0;6.7285,6.5583,0;3.9601,9.6655,0;8.7306,7.4196,0;8.278,6.7376,0;3.4588,-2.5101,0;
Duplicates	CHEMBL5199836_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199836_p0.sdf