CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198891_p0 (2541840)

Formula C₃₆H₄₉N₉O₅

MW 687.84

InChIKey JMQYXJUJLWJKGH-HXOKEPQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 102

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 5

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.05

logP 4.8013

PSA 243.11

MR 191.27

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.28451

PM7_Total_Energy_ev -8237.63677

PM7_Electronic_Energy_ev -101162.28689

PM7_Dipole_Debye 6.0245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 633.33

PM7_COSMO_Volue_cubic_ang 867.67

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.3636273039392846

OPENEYE_Name (2~{S})-2-acetamido-6-amino-~{N}-[(1~{S})-2-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]hexanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCCN)NC(=O)C

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)C)CCCCN

InChI 1/C36H49N9O5/c1-22(46)42-29(14-6-8-16-37)34(48)45-32(19-24-21-41-28-13-5-3-11-26(24)28)36(50)43-30(15-7-9-17-38)35(49)44-31(33(39)47)18-23-20-40-27-12-4-2-10-25(23)27/h2-5,10-13,20-21,29-32,40-41H,6-9,14-19,37-38H2,1H3,(H2,39,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)/f/h42-45H,39H2

InChI_3D 1S/C36H49N9O5/c1-22(46)42-29(14-6-8-16-37)34(48)45-32(19-24-21-41-28-13-5-3-11-26(24)28)36(50)43-30(15-7-9-17-38)35(49)44-31(33(39)47)18-23-20-40-27-12-4-2-10-25(23)27/h2-5,10-13,20-21,29-32,40-41H,6-9,14-19,37-38H2,1H3,(H2,39,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)/t29-,30-,31-,32-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,26,25,28,27,5,6,7,8,30,29,32,31,23,24,9,10,17,13,14,11,12,15,16,36,35,33,34,18,21,20,19,41,40,39,37,38,42,45,43,44,46,47,50,49,48/F:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;;s17;s13;s14;;;s25;s26;s25;s26;s27;s28;s18s23;s19s24;s20s29;s21s30;s9s15;s10s16;s18;s31;s32;s17s36;s20s33;s21s34;s19s35;d17;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;/rC:;-3.9534,-4.6852,0;0,1.0058,0;-4.4563,-3.8142,0;.868,-.4978,0;-2.9527,-4.6823,0;.868,1.5138,0;-3.9585,-2.9403,0;3.2858,.5023,0;-1.3589,-2.6073,0;1.736,-.0012,0;-2.4493,-3.8183,0;2.6938,-.3125,0;-1.4642,-3.609,0;1.736,1.0058,0;-2.9528,-2.9462,0;-2.1442,-7.5263,0;4.2628,-1.9057,0;1.2485,-4.7061,0;2.1527,-3.5018,0;.2192,-7.1434,0;-2.8873,-6.8571,0;3.0028,-1.2636,0;-.1638,-4.78,0;4.382,-5.5093,0;1.0362,-9.2248,0;5.1252,-6.1784,0;1.7793,-9.894,0;3.6389,-4.8401,0;.2931,-8.5556,0;5.8683,-6.8476,0;2.5224,-10.5631,0;3.3117,-2.2146,0;.5793,-5.4492,0;2.8958,-4.1709,0;-.45,-7.8865,0;2.6938,1.3169,0;-2.2789,-2.1979,0;5.0059,-2.5748,0;6.6114,-7.5168,0;3.2655,-11.2323,0;-1.1931,-7.2173,0;2.3607,-2.5236,0;-.0898,-6.1923,0;2.2267,-4.914,0;-2.3522,-8.5044,0;4.4708,-.9275,0;.9395,-3.755,0;1.2016,-3.8107,0;1.1973,-7.3513,0;-.4327,-.2506,0;-4.2027,-5.1186,0;-.4337,1.2545,0;-4.9563,-3.8157,0;.8677,-.9978,0;-2.703,-5.1155,0;.868,2.0138,0;-4.2085,-2.5072,0;3.7858,.5023,0;-.9259,-2.3573,0;-3.2219,-7.2287,0;-2.5527,-6.4856,0;-3.2589,-6.5225,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.1708,-4.4085,0;-.4983,-5.1516,0;4.0475,-5.8808,0;4.7166,-5.1377,0;.7016,-9.5964,0;1.3708,-8.8533,0;5.4597,-5.8069,0;4.7906,-6.55,0;1.4447,-10.2655,0;2.1139,-9.5224,0;3.3043,-5.2116,0;3.9735,-4.4685,0;.6277,-8.1841,0;-.0415,-8.9272,0;6.2029,-6.476,0;5.5337,-7.2191,0;2.1878,-10.9347,0;2.857,-10.1916,0;3.4662,-2.6902,0;.9509,-5.7838,0;3.2304,-3.7994,0;-.7846,-8.258,0;2.8483,1.7924,0;-2.3829,-1.7088,0;5.4815,-2.4204,0;4.9019,-3.0639,0;7.0869,-7.3623,0;6.5074,-8.0058,0;3.1616,-11.7214,0;3.7411,-11.0778,0;-1.0891,-6.7282,0;1.9891,-2.189,0;-.5789,-6.0883,0;2.3811,-5.3896,0;

Duplicates CHEMBL5198891_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p0.sdf

Formula	C₃₆H₄₉N₉O₅
MW	687.84
InChIKey	JMQYXJUJLWJKGH-HXOKEPQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	102
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	5
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.05
logP	4.8013
PSA	243.11
MR	191.27
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.28451
PM7_Total_Energy_ev	-8237.63677
PM7_Electronic_Energy_ev	-101162.28689
PM7_Dipole_Debye	6.0245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	633.33
PM7_COSMO_Volue_cubic_ang	867.67
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.3636273039392846
OPENEYE_Name	(2~{S})-2-acetamido-6-amino-~{N}-[(1~{S})-2-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]hexanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCCN)NC(=O)C
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)C)CCCCN
InChI	1/C36H49N9O5/c1-22(46)42-29(14-6-8-16-37)34(48)45-32(19-24-21-41-28-13-5-3-11-26(24)28)36(50)43-30(15-7-9-17-38)35(49)44-31(33(39)47)18-23-20-40-27-12-4-2-10-25(23)27/h2-5,10-13,20-21,29-32,40-41H,6-9,14-19,37-38H2,1H3,(H2,39,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)/f/h42-45H,39H2
InChI_3D	1S/C36H49N9O5/c1-22(46)42-29(14-6-8-16-37)34(48)45-32(19-24-21-41-28-13-5-3-11-26(24)28)36(50)43-30(15-7-9-17-38)35(49)44-31(33(39)47)18-23-20-40-27-12-4-2-10-25(23)27/h2-5,10-13,20-21,29-32,40-41H,6-9,14-19,37-38H2,1H3,(H2,39,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)/t29-,30-,31-,32-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,26,25,28,27,5,6,7,8,30,29,32,31,23,24,9,10,17,13,14,11,12,15,16,36,35,33,34,18,21,20,19,41,40,39,37,38,42,45,43,44,46,47,50,49,48/F:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;;s17;s13;s14;;;s25;s26;s25;s26;s27;s28;s18s23;s19s24;s20s29;s21s30;s9s15;s10s16;s18;s31;s32;s17s36;s20s33;s21s34;s19s35;d17;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;/rC:;-3.9534,-4.6852,0;0,1.0058,0;-4.4563,-3.8142,0;.868,-.4978,0;-2.9527,-4.6823,0;.868,1.5138,0;-3.9585,-2.9403,0;3.2858,.5023,0;-1.3589,-2.6073,0;1.736,-.0012,0;-2.4493,-3.8183,0;2.6938,-.3125,0;-1.4642,-3.609,0;1.736,1.0058,0;-2.9528,-2.9462,0;-2.1442,-7.5263,0;4.2628,-1.9057,0;1.2485,-4.7061,0;2.1527,-3.5018,0;.2192,-7.1434,0;-2.8873,-6.8571,0;3.0028,-1.2636,0;-.1638,-4.78,0;4.382,-5.5093,0;1.0362,-9.2248,0;5.1252,-6.1784,0;1.7793,-9.894,0;3.6389,-4.8401,0;.2931,-8.5556,0;5.8683,-6.8476,0;2.5224,-10.5631,0;3.3117,-2.2146,0;.5793,-5.4492,0;2.8958,-4.1709,0;-.45,-7.8865,0;2.6938,1.3169,0;-2.2789,-2.1979,0;5.0059,-2.5748,0;6.6114,-7.5168,0;3.2655,-11.2323,0;-1.1931,-7.2173,0;2.3607,-2.5236,0;-.0898,-6.1923,0;2.2267,-4.914,0;-2.3522,-8.5044,0;4.4708,-.9275,0;.9395,-3.755,0;1.2016,-3.8107,0;1.1973,-7.3513,0;-.4327,-.2506,0;-4.2027,-5.1186,0;-.4337,1.2545,0;-4.9563,-3.8157,0;.8677,-.9978,0;-2.703,-5.1155,0;.868,2.0138,0;-4.2085,-2.5072,0;3.7858,.5023,0;-.9259,-2.3573,0;-3.2219,-7.2287,0;-2.5527,-6.4856,0;-3.2589,-6.5225,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.1708,-4.4085,0;-.4983,-5.1516,0;4.0475,-5.8808,0;4.7166,-5.1377,0;.7016,-9.5964,0;1.3708,-8.8533,0;5.4597,-5.8069,0;4.7906,-6.55,0;1.4447,-10.2655,0;2.1139,-9.5224,0;3.3043,-5.2116,0;3.9735,-4.4685,0;.6277,-8.1841,0;-.0415,-8.9272,0;6.2029,-6.476,0;5.5337,-7.2191,0;2.1878,-10.9347,0;2.857,-10.1916,0;3.4662,-2.6902,0;.9509,-5.7838,0;3.2304,-3.7994,0;-.7846,-8.258,0;2.8483,1.7924,0;-2.3829,-1.7088,0;5.4815,-2.4204,0;4.9019,-3.0639,0;7.0869,-7.3623,0;6.5074,-8.0058,0;3.1616,-11.7214,0;3.7411,-11.0778,0;-1.0891,-6.7282,0;1.9891,-2.189,0;-.5789,-6.0883,0;2.3811,-5.3896,0;
Duplicates	CHEMBL5198891_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p0.sdf