CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103713 (3824)

Formula C₂₆H₃₇N₃O₄

MW 455.6

InChIKey MAPZJPJBJUUXOV-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.6599

PSA 102.5

MR 130.739

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.47603

PM7_Total_Energy_ev -5434.64651

PM7_Electronic_Energy_ev -52256.19312

PM7_Dipole_Debye 3.50833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 473.26

PM7_COSMO_Volue_cubic_ang 582.03

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.410485301190333

OPENEYE_Name 2-[2-cyclohexylethyl-[(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoyl]amino]acetic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)N(CC(=O)O)CCC3CCCCC3)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N(CC(=O)O)CCC1CCCCC1)NC(=O)Cc1c[nH]c2c1cccc2

InChI 1/C26H37N3O4/c1-2-3-12-23(28-24(30)16-20-17-27-22-13-8-7-11-21(20)22)26(33)29(18-25(31)32)15-14-19-9-5-4-6-10-19/h7-8,11,13,17,19,23,27H,2-6,9-10,12,14-16,18H2,1H3,(H,28,30)(H,31,32)/f/h28,31H

InChI_3D 1S/C26H37N3O4/c1-2-3-12-23(28-24(30)16-20-17-27-22-13-8-7-11-21(20)22)26(33)29(18-25(31)32)15-14-19-9-5-4-6-10-19/h7-8,11,13,17,19,23,27H,2-6,9-10,12,14-16,18H2,1H3,(H,28,30)(H,31,32)/t23-/m0/s1

AuxInfo 1/1/N:18,22,23,12,13,14,1,2,15,16,3,24,4,21,25,19,5,20,17,7,6,8,26,9,11,10,27,28,29,30,32,33,31/E:(5,6)(9,10)(31,32)/F:18,22,23,12,13,14,1,2,15,16,3,24,4,21,25,19,5,20,17,7,6,8,26,9,11,10,27,28,29,30,33,32,31/E:(5,6)(9,10)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s12;s12;s13;s14;s15s16;;s7s9;s11;s17;s18;s22;s23;s21;s10s24;s5s8;s9s26;s10s20s25;d9;d10;d11;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.2605,-4.8599,0;5.577,-3.5816,0;4.6404,-10.4969,0;4.024,-9.7094,0;5.6314,-10.3626,0;4.4025,-8.7781,0;6.0098,-9.4313,0;5.3973,-8.6344,0;-.2106,-3.8847,0;3.0028,-1.2636,0;4.9078,-4.3247,0;4.8566,-6.97,0;.0983,-4.8357,0;1.0494,-4.5268,0;2.0005,-4.2178,0;4.5476,-6.0189,0;2.9515,-3.9088,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2387,-5.0679,0;4.2899,-2.4226,0;2.5913,-5.603,0;6.5551,-3.7896,0;5.268,-2.6306,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.7935,-10.9729,0;4.1987,-10.7311,0;3.6895,-10.0809,0;3.6003,-9.444,0;6.1202,-10.468,0;5.612,-10.8622,0;3.9134,-8.6742,0;4.419,-8.2784,0;6.3466,-9.0617,0;6.4328,-9.698,0;5.8397,-8.4014,0;.2649,-3.7302,0;-.6862,-4.0392,0;-.3651,-3.4091,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2794,-4.6593,0;4.5363,-3.9902,0;4.3811,-7.1245,0;5.3321,-6.8155,0;.2528,-5.3113,0;-.3772,-4.9902,0;1.2039,-5.0023,0;.8949,-4.0512,0;1.846,-3.7423,0;2.155,-4.6933,0;4.0721,-6.1734,0;5.0232,-5.8644,0;3.4271,-3.7543,0;2.8483,1.7924,0;2.1535,-2.8538,0;5.6026,-2.259,0;

Duplicates CHEMBL103713

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103713.sdf

Formula	C₂₆H₃₇N₃O₄
MW	455.6
InChIKey	MAPZJPJBJUUXOV-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.6599
PSA	102.5
MR	130.739
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.47603
PM7_Total_Energy_ev	-5434.64651
PM7_Electronic_Energy_ev	-52256.19312
PM7_Dipole_Debye	3.50833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	473.26
PM7_COSMO_Volue_cubic_ang	582.03
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.410485301190333
OPENEYE_Name	2-[2-cyclohexylethyl-[(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoyl]amino]acetic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)N(CC(=O)O)CCC3CCCCC3)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N(CC(=O)O)CCC1CCCCC1)NC(=O)Cc1c[nH]c2c1cccc2
InChI	1/C26H37N3O4/c1-2-3-12-23(28-24(30)16-20-17-27-22-13-8-7-11-21(20)22)26(33)29(18-25(31)32)15-14-19-9-5-4-6-10-19/h7-8,11,13,17,19,23,27H,2-6,9-10,12,14-16,18H2,1H3,(H,28,30)(H,31,32)/f/h28,31H
InChI_3D	1S/C26H37N3O4/c1-2-3-12-23(28-24(30)16-20-17-27-22-13-8-7-11-21(20)22)26(33)29(18-25(31)32)15-14-19-9-5-4-6-10-19/h7-8,11,13,17,19,23,27H,2-6,9-10,12,14-16,18H2,1H3,(H,28,30)(H,31,32)/t23-/m0/s1
AuxInfo	1/1/N:18,22,23,12,13,14,1,2,15,16,3,24,4,21,25,19,5,20,17,7,6,8,26,9,11,10,27,28,29,30,32,33,31/E:(5,6)(9,10)(31,32)/F:18,22,23,12,13,14,1,2,15,16,3,24,4,21,25,19,5,20,17,7,6,8,26,9,11,10,27,28,29,30,33,32,31/E:(5,6)(9,10)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s12;s12;s13;s14;s15s16;;s7s9;s11;s17;s18;s22;s23;s21;s10s24;s5s8;s9s26;s10s20s25;d9;d10;d11;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.2605,-4.8599,0;5.577,-3.5816,0;4.6404,-10.4969,0;4.024,-9.7094,0;5.6314,-10.3626,0;4.4025,-8.7781,0;6.0098,-9.4313,0;5.3973,-8.6344,0;-.2106,-3.8847,0;3.0028,-1.2636,0;4.9078,-4.3247,0;4.8566,-6.97,0;.0983,-4.8357,0;1.0494,-4.5268,0;2.0005,-4.2178,0;4.5476,-6.0189,0;2.9515,-3.9088,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2387,-5.0679,0;4.2899,-2.4226,0;2.5913,-5.603,0;6.5551,-3.7896,0;5.268,-2.6306,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.7935,-10.9729,0;4.1987,-10.7311,0;3.6895,-10.0809,0;3.6003,-9.444,0;6.1202,-10.468,0;5.612,-10.8622,0;3.9134,-8.6742,0;4.419,-8.2784,0;6.3466,-9.0617,0;6.4328,-9.698,0;5.8397,-8.4014,0;.2649,-3.7302,0;-.6862,-4.0392,0;-.3651,-3.4091,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2794,-4.6593,0;4.5363,-3.9902,0;4.3811,-7.1245,0;5.3321,-6.8155,0;.2528,-5.3113,0;-.3772,-4.9902,0;1.2039,-5.0023,0;.8949,-4.0512,0;1.846,-3.7423,0;2.155,-4.6933,0;4.0721,-6.1734,0;5.0232,-5.8644,0;3.4271,-3.7543,0;2.8483,1.7924,0;2.1535,-2.8538,0;5.6026,-2.259,0;
Duplicates	CHEMBL103713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103713.sdf