CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100762 (805)

Formula C₂₆H₃₁N₃O₄

MW 449.55

InChIKey NQOSTVVTVYDONQ-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

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 3.36

logP 3.9322

PSA 102.5

MR 128.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.14695

PM7_Total_Energy_ev -5352.67965

PM7_Electronic_Energy_ev -49768.71609

PM7_Dipole_Debye 3.58174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 464

PM7_COSMO_Volue_cubic_ang 575.58

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.428240203149417

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

SMILES c1ccc(cc1)CCN(C(=O)C(CCCC)NC(=O)Cc2c[nH]c3c2cccc3)CC(=O)O

Canonical_SMILES CCCC[C@@H](C(=O)N(CC(=O)O)CCc1ccccc1)NC(=O)Cc1c[nH]c2c1cccc2

InChI 1/C26H31N3O4/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/h4-11,13,17,23,27H,2-3,12,14-16,18H2,1H3,(H,28,30)(H,31,32)/f/h28,31H

InChI_3D 1S/C26H31N3O4/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/h4-11,13,17,23,27H,2-3,12,14-16,18H2,1H3,(H,28,30)(H,31,32)/t23-/m0/s1

AuxInfo 1/1/N:18,22,23,1,3,4,2,5,7,8,6,24,9,20,25,19,10,21,12,13,11,14,26,15,17,16,27,28,29,30,32,33,31/E:(5,6)(9,10)(31,32)/F:18,22,23,1,3,4,2,5,7,8,6,24,9,20,25,19,10,21,12,13,11,14,26,15,17,16,27,28,29,30,33,32,31/E:(5,6)(9,10)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;s13s15;s12;s17;s18;s22;s23;s20;s16s24;s10s14;s15s26;s16s21s25;d15;d16;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:5.7867,-9.8331,0;;4.808,-9.628,0;6.4581,-9.0919,0;0,1.0058,0;.868,-.4978,0;4.4974,-8.672,0;6.1475,-8.1359,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.1656,-7.9211,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.2605,-4.8599,0;5.577,-3.5816,0;-.2106,-3.8847,0;3.0028,-1.2636,0;4.8566,-6.97,0;4.9078,-4.3247,0;.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;5.9412,-10.3086,0;-.4327,-.2506,0;4.4739,-10,0;6.947,-9.1966,0;-.4337,1.2545,0;.8677,-.9978,0;4.008,-8.5694,0;6.4832,-7.7653,0;.868,2.0138,0;3.7858,.5023,0;.2649,-3.7302,0;-.6862,-4.0392,0;-.3651,-3.4091,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.3811,-7.1245,0;5.3321,-6.8155,0;5.2794,-4.6593,0;4.5363,-3.9902,0;.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 CHEMBL100762

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100762.sdf

Formula	C₂₆H₃₁N₃O₄
MW	449.55
InChIKey	NQOSTVVTVYDONQ-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
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	3.36
logP	3.9322
PSA	102.5
MR	128.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.14695
PM7_Total_Energy_ev	-5352.67965
PM7_Electronic_Energy_ev	-49768.71609
PM7_Dipole_Debye	3.58174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	464
PM7_COSMO_Volue_cubic_ang	575.58
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.428240203149417
OPENEYE_Name	2-[[(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoyl]-(2-phenylethyl)amino]acetic acid
SMILES	c1ccc(cc1)CCN(C(=O)C(CCCC)NC(=O)Cc2c[nH]c3c2cccc3)CC(=O)O
Canonical_SMILES	CCCC[C@@H](C(=O)N(CC(=O)O)CCc1ccccc1)NC(=O)Cc1c[nH]c2c1cccc2
InChI	1/C26H31N3O4/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/h4-11,13,17,23,27H,2-3,12,14-16,18H2,1H3,(H,28,30)(H,31,32)/f/h28,31H
InChI_3D	1S/C26H31N3O4/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/h4-11,13,17,23,27H,2-3,12,14-16,18H2,1H3,(H,28,30)(H,31,32)/t23-/m0/s1
AuxInfo	1/1/N:18,22,23,1,3,4,2,5,7,8,6,24,9,20,25,19,10,21,12,13,11,14,26,15,17,16,27,28,29,30,32,33,31/E:(5,6)(9,10)(31,32)/F:18,22,23,1,3,4,2,5,7,8,6,24,9,20,25,19,10,21,12,13,11,14,26,15,17,16,27,28,29,30,33,32,31/E:(5,6)(9,10)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;s13s15;s12;s17;s18;s22;s23;s20;s16s24;s10s14;s15s26;s16s21s25;d15;d16;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:5.7867,-9.8331,0;;4.808,-9.628,0;6.4581,-9.0919,0;0,1.0058,0;.868,-.4978,0;4.4974,-8.672,0;6.1475,-8.1359,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.1656,-7.9211,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.2605,-4.8599,0;5.577,-3.5816,0;-.2106,-3.8847,0;3.0028,-1.2636,0;4.8566,-6.97,0;4.9078,-4.3247,0;.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;5.9412,-10.3086,0;-.4327,-.2506,0;4.4739,-10,0;6.947,-9.1966,0;-.4337,1.2545,0;.8677,-.9978,0;4.008,-8.5694,0;6.4832,-7.7653,0;.868,2.0138,0;3.7858,.5023,0;.2649,-3.7302,0;-.6862,-4.0392,0;-.3651,-3.4091,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.3811,-7.1245,0;5.3321,-6.8155,0;5.2794,-4.6593,0;4.5363,-3.9902,0;.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	CHEMBL100762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100762.sdf