CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194589_p0 (2537207)

Formula C₄₄H₅₀N₆O₁₀S

MW 854.97

InChIKey ULTIWZUXAHPKII-LNFWIZITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 115

Rotat_Bonds 27

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 16

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 4

XLogP3 0

XLogP 6.28

logP 8.1417

PSA 235.92

MR 231.6

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.40301

PM7_Total_Energy_ev -10327.48431

PM7_Electronic_Energy_ev -133549.48557

PM7_Dipole_Debye 3.7505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 720.4

PM7_COSMO_Volue_cubic_ang 1030.24

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.9259141361256544

OPENEYE_Name 4-[3-[4-[[2-[[3-[[2-[carboxymethoxycarbonylsulfamoyl(methyl)amino]ethyl-(1-ethylpropyl)amino]methyl]benzoyl]amino]-1~{H}-indole-3-carbonyl]amino]phenyl]propyl]benzoic acid

SMILES c1ccc2c(c1)c(c([nH]2)NC(=O)c3cccc(c3)CN(CCN(C)S(=O)(=O)NC(=O)OCC(=O)O)C(CC)CC)C(=O)Nc4ccc(cc4)CCCc5ccc(cc5)C(=O)O

Canonical_SMILES CCC(N(Cc1cccc(c1)C(=O)Nc1[nH]c2c(c1C(=O)Nc1ccc(cc1)CCCc1ccc(cc1)C(=O)O)cccc2)CCN(S(=O)(=O)NC(=O)OCC(=O)O)C)CC

InChI 1/C44H50N6O10S/c1-4-35(5-2)50(25-24-49(3)61(58,59)48-44(57)60-28-38(51)52)27-31-12-9-13-33(26-31)41(53)47-40-39(36-14-6-7-15-37(36)46-40)42(54)45-34-22-18-30(19-23-34)11-8-10-29-16-20-32(21-17-29)43(55)56/h6-7,9,12-23,26,35,46H,4-5,8,10-11,24-25,27-28H2,1-3H3,(H,45,54)(H,47,53)(H,48,57)(H,51,52)(H,55,56)/f/h45,47-48,51,55H

InChI_3D 1S/C44H50N6O10S/c1-4-35(5-2)50(25-24-49(3)61(58,59)48-44(57)60-28-38(51)52)27-31-12-9-13-33(26-31)41(53)47-40-39(36-14-6-7-15-37(36)46-40)42(54)45-34-22-18-30(19-23-34)11-8-10-29-16-20-32(21-17-29)43(55)56/h6-7,9,12-23,26,35,46H,4-5,8,10-11,24-25,27-28H2,1-3H3,(H,45,54)(H,47,53)(H,48,57)(H,51,52)(H,55,56)

AuxInfo 1/1/N:32,33,34,39,40,1,2,41,3,35,36,8,5,4,13,9,10,11,12,6,7,14,15,42,43,16,37,38,21,22,23,18,19,25,44,17,24,30,20,26,27,28,29,31,46,45,47,48,49,50,54,59,51,52,53,58,55,56,57,60,61/E:(1,2)(4,5)(16,17)(18,19)(20,21)(22,23)(51,52)(55,56)(58,59)/F:32,33,34,39,40,1,2,41,3,35,36,8,5,4,13,9,10,11,12,6,7,14,15,42,43,16,37,38,21,22,23,18,19,25,44,17,24,30,20,26,27,28,29,31,46,45,47,48,49,50,59,54,51,52,58,53,55,56,57,60,61/E:(1,2)(4,5)(16,17)(18,19)(20,21)(22,23)(58,59)/CRV:61.6/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3;d6;s7;;;s2;d11;s12;;d4;s6d7;s5d16;s17;s9d10;s11d12;d8s16;d13s17;s14d15;d20;s19;s20;s18;;;;;;s21;s22;s23;s30;s32;s33;s35s36;;s42;s39s40;s24s26;s25s28;s26s27;s31;s34s42;s37s43s44;d27;d28;d29;d30;d31;;;s29;s30;s31s38;s48s49d56d57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s58;s59;/rC:;0,1.0058,0;7.287,2.2382,0;.868,-.4978,0;6.287,2.2338,0;5.7921,-9.8449,0;4.142,-10.381,0;7.7909,1.3685,0;5.4815,-8.8889,0;3.8314,-9.425,0;3.9351,-4.1286,0;2.285,-4.6647,0;.868,1.5138,0;3.6245,-3.1726,0;1.9744,-3.7086,0;6.2897,.4987,0;1.736,-.0012,0;5.1208,-10.5861,0;5.7857,1.3685,0;2.6938,-.3125,0;4.4996,-8.6741,0;3.2637,-4.8698,0;7.2948,.4943,0;1.736,1.0058,0;2.6426,-2.9578,0;3.2858,.5023,0;4.7857,1.3684,0;3.0028,-1.2636,0;5.4297,-11.5372,0;15.7935,1.3731,0;13.2948,.5033,0;6.0652,-1.1056,0;6.8013,-3.8366,0;11.7987,-2.097,0;4.1906,-7.723,0;3.5727,-5.8209,0;7.7961,-.371,0;14.7935,1.3716,0;6.9319,-1.6043,0;7.3,-2.9698,0;3.8817,-6.7719,0;10.2974,-1.2332,0;9.2974,-1.2347,0;7.7987,-2.103,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;12.2948,.5018,0;11.2974,-1.2317,0;8.2974,-1.2363,0;4.2857,2.2344,0;3.9809,-1.4715,0;6.4079,-11.7451,0;16.2948,.5079,0;13.7961,-.3619,0;12.6629,-.8636,0;10.9293,.1337,0;4.7606,-12.2803,0;16.2922,2.2399,0;13.7935,1.3701,0;11.7961,-.3649,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5357,2.672,0;.8677,-.9978,0;6.0363,2.6665,0;6.281,-9.9496,0;3.808,-10.753,0;8.2909,1.3707,0;5.8172,-8.5183,0;3.342,-9.3224,0;4.424,-4.2333,0;1.9509,-5.0367,0;.868,2.0138,0;3.9602,-2.802,0;1.485,-3.6061,0;6.039,.066,0;5.8158,-1.539,0;6.3145,-.6723,0;5.6318,-.8563,0;7.2347,-4.0859,0;6.3679,-3.5872,0;6.552,-4.27,0;12.2313,-1.8463,0;11.3661,-2.3477,0;12.0494,-2.5296,0;4.6662,-7.5685,0;3.7151,-7.8775,0;3.0972,-5.9753,0;4.0482,-5.6664,0;8.2287,-.1203,0;7.3635,-.6216,0;14.7942,.8716,0;14.7927,1.8716,0;7.1813,-1.171,0;6.6826,-2.0377,0;7.7334,-3.2192,0;6.8666,-2.7205,0;4.3572,-6.6174,0;3.4061,-6.9264,0;10.2967,-.7332,0;10.2982,-1.7332,0;9.2982,-1.7347,0;9.2967,-.7347,0;8.2321,-2.3524,0;2.8483,1.7924,0;1.8445,-1.9027,0;4.5358,.0694,0;12.0441,.9345,0;4.9151,-12.7558,0;16.7922,2.2407,0;

Duplicates CHEMBL5194589_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194589_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194589_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194589_p0.sdf

Formula	C₄₄H₅₀N₆O₁₀S
MW	854.97
InChIKey	ULTIWZUXAHPKII-LNFWIZITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	115
Rotat_Bonds	27
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	16
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	4
XLogP3	0
XLogP	6.28
logP	8.1417
PSA	235.92
MR	231.6
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.40301
PM7_Total_Energy_ev	-10327.48431
PM7_Electronic_Energy_ev	-133549.48557
PM7_Dipole_Debye	3.7505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	720.4
PM7_COSMO_Volue_cubic_ang	1030.24
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.9259141361256544
OPENEYE_Name	4-[3-[4-[[2-[[3-[[2-[carboxymethoxycarbonylsulfamoyl(methyl)amino]ethyl-(1-ethylpropyl)amino]methyl]benzoyl]amino]-1~{H}-indole-3-carbonyl]amino]phenyl]propyl]benzoic acid
SMILES	c1ccc2c(c1)c(c([nH]2)NC(=O)c3cccc(c3)CN(CCN(C)S(=O)(=O)NC(=O)OCC(=O)O)C(CC)CC)C(=O)Nc4ccc(cc4)CCCc5ccc(cc5)C(=O)O
Canonical_SMILES	CCC(N(Cc1cccc(c1)C(=O)Nc1[nH]c2c(c1C(=O)Nc1ccc(cc1)CCCc1ccc(cc1)C(=O)O)cccc2)CCN(S(=O)(=O)NC(=O)OCC(=O)O)C)CC
InChI	1/C44H50N6O10S/c1-4-35(5-2)50(25-24-49(3)61(58,59)48-44(57)60-28-38(51)52)27-31-12-9-13-33(26-31)41(53)47-40-39(36-14-6-7-15-37(36)46-40)42(54)45-34-22-18-30(19-23-34)11-8-10-29-16-20-32(21-17-29)43(55)56/h6-7,9,12-23,26,35,46H,4-5,8,10-11,24-25,27-28H2,1-3H3,(H,45,54)(H,47,53)(H,48,57)(H,51,52)(H,55,56)/f/h45,47-48,51,55H
InChI_3D	1S/C44H50N6O10S/c1-4-35(5-2)50(25-24-49(3)61(58,59)48-44(57)60-28-38(51)52)27-31-12-9-13-33(26-31)41(53)47-40-39(36-14-6-7-15-37(36)46-40)42(54)45-34-22-18-30(19-23-34)11-8-10-29-16-20-32(21-17-29)43(55)56/h6-7,9,12-23,26,35,46H,4-5,8,10-11,24-25,27-28H2,1-3H3,(H,45,54)(H,47,53)(H,48,57)(H,51,52)(H,55,56)
AuxInfo	1/1/N:32,33,34,39,40,1,2,41,3,35,36,8,5,4,13,9,10,11,12,6,7,14,15,42,43,16,37,38,21,22,23,18,19,25,44,17,24,30,20,26,27,28,29,31,46,45,47,48,49,50,54,59,51,52,53,58,55,56,57,60,61/E:(1,2)(4,5)(16,17)(18,19)(20,21)(22,23)(51,52)(55,56)(58,59)/F:32,33,34,39,40,1,2,41,3,35,36,8,5,4,13,9,10,11,12,6,7,14,15,42,43,16,37,38,21,22,23,18,19,25,44,17,24,30,20,26,27,28,29,31,46,45,47,48,49,50,59,54,51,52,58,53,55,56,57,60,61/E:(1,2)(4,5)(16,17)(18,19)(20,21)(22,23)(58,59)/CRV:61.6/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3;d6;s7;;;s2;d11;s12;;d4;s6d7;s5d16;s17;s9d10;s11d12;d8s16;d13s17;s14d15;d20;s19;s20;s18;;;;;;s21;s22;s23;s30;s32;s33;s35s36;;s42;s39s40;s24s26;s25s28;s26s27;s31;s34s42;s37s43s44;d27;d28;d29;d30;d31;;;s29;s30;s31s38;s48s49d56d57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s58;s59;/rC:;0,1.0058,0;7.287,2.2382,0;.868,-.4978,0;6.287,2.2338,0;5.7921,-9.8449,0;4.142,-10.381,0;7.7909,1.3685,0;5.4815,-8.8889,0;3.8314,-9.425,0;3.9351,-4.1286,0;2.285,-4.6647,0;.868,1.5138,0;3.6245,-3.1726,0;1.9744,-3.7086,0;6.2897,.4987,0;1.736,-.0012,0;5.1208,-10.5861,0;5.7857,1.3685,0;2.6938,-.3125,0;4.4996,-8.6741,0;3.2637,-4.8698,0;7.2948,.4943,0;1.736,1.0058,0;2.6426,-2.9578,0;3.2858,.5023,0;4.7857,1.3684,0;3.0028,-1.2636,0;5.4297,-11.5372,0;15.7935,1.3731,0;13.2948,.5033,0;6.0652,-1.1056,0;6.8013,-3.8366,0;11.7987,-2.097,0;4.1906,-7.723,0;3.5727,-5.8209,0;7.7961,-.371,0;14.7935,1.3716,0;6.9319,-1.6043,0;7.3,-2.9698,0;3.8817,-6.7719,0;10.2974,-1.2332,0;9.2974,-1.2347,0;7.7987,-2.103,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;12.2948,.5018,0;11.2974,-1.2317,0;8.2974,-1.2363,0;4.2857,2.2344,0;3.9809,-1.4715,0;6.4079,-11.7451,0;16.2948,.5079,0;13.7961,-.3619,0;12.6629,-.8636,0;10.9293,.1337,0;4.7606,-12.2803,0;16.2922,2.2399,0;13.7935,1.3701,0;11.7961,-.3649,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5357,2.672,0;.8677,-.9978,0;6.0363,2.6665,0;6.281,-9.9496,0;3.808,-10.753,0;8.2909,1.3707,0;5.8172,-8.5183,0;3.342,-9.3224,0;4.424,-4.2333,0;1.9509,-5.0367,0;.868,2.0138,0;3.9602,-2.802,0;1.485,-3.6061,0;6.039,.066,0;5.8158,-1.539,0;6.3145,-.6723,0;5.6318,-.8563,0;7.2347,-4.0859,0;6.3679,-3.5872,0;6.552,-4.27,0;12.2313,-1.8463,0;11.3661,-2.3477,0;12.0494,-2.5296,0;4.6662,-7.5685,0;3.7151,-7.8775,0;3.0972,-5.9753,0;4.0482,-5.6664,0;8.2287,-.1203,0;7.3635,-.6216,0;14.7942,.8716,0;14.7927,1.8716,0;7.1813,-1.171,0;6.6826,-2.0377,0;7.7334,-3.2192,0;6.8666,-2.7205,0;4.3572,-6.6174,0;3.4061,-6.9264,0;10.2967,-.7332,0;10.2982,-1.7332,0;9.2982,-1.7347,0;9.2967,-.7347,0;8.2321,-2.3524,0;2.8483,1.7924,0;1.8445,-1.9027,0;4.5358,.0694,0;12.0441,.9345,0;4.9151,-12.7558,0;16.7922,2.2407,0;
Duplicates	CHEMBL5194589_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194589_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194589_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194589_p0.sdf