CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112215 (13375)

Formula C₂₆H₃₆N₂O₄

MW 440.58

InChIKey YPCMAANEQQZGBR-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 5.4029

PSA 86.71

MR 129.11

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.71131

PM7_Total_Energy_ev -5235.0018

PM7_Electronic_Energy_ev -48973.25839

PM7_Dipole_Debye 1.61759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 485.49

PM7_COSMO_Volue_cubic_ang 574.2

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.0797074196838348

OPENEYE_Name (4~{R})-5-(dipentylamino)-4-(naphthalene-1-carbonylamino)-5-oxo-pentanoic acid

SMILES c1ccc2c(c1)cccc2C(=O)NC(C(=O)N(CCCCC)CCCCC)CCC(=O)O

Canonical_SMILES CCCCCN(C(=O)[C@H](NC(=O)c1cccc2c1cccc2)CCC(=O)O)CCCCC

InChI 1/C26H36N2O4/c1-3-5-9-18-28(19-10-6-4-2)26(32)23(16-17-24(29)30)27-25(31)22-15-11-13-20-12-7-8-14-21(20)22/h7-8,11-15,23H,3-6,9-10,16-19H2,1-2H3,(H,27,31)(H,29,30)/f/h27,29H

InChI_3D 1S/C26H36N2O4/c1-3-5-9-18-28(19-10-6-4-2)26(32)23(16-17-24(29)30)27-25(31)22-15-11-13-20-12-7-8-14-21(20)22/h7-8,11-15,23H,3-6,9-10,16-19H2,1-2H3,(H,27,31)(H,29,30)/t23-/m1/s1

AuxInfo 1/1/N:14,15,17,18,20,21,1,2,22,23,3,4,6,5,7,19,16,24,25,8,9,10,26,13,11,12,27,28,31,32,29,30/E:(1,2)(3,4)(5,6)(9,10)(18,19)(29,30)/F:14,15,17,18,20,21,1,2,22,23,3,4,6,5,7,19,16,24,25,8,9,10,26,13,11,12,27,28,32,31,29,30/E:(1,2)(3,4)(5,6)(9,10)(18,19)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;;;;;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s12s19;s11s26;s12s24s25;d11;d12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s32;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5965,3.2624,0;2.7265,4.7627,0;-1.2735,4.7521,0;8.2242,5.6435,0;.7126,9.9535,0;-.2735,4.7547,0;7.2242,5.6408,0;1.2149,9.0889,0;.7265,4.7574,0;6.2242,5.6381,0;1.7172,8.2242,0;5.2242,5.6354,0;2.2196,7.3595,0;4.2242,5.6328,0;2.7219,6.4948,0;1.7265,4.7601,0;1.7292,3.7601,0;3.2242,5.6301,0;3.4612,3.7647,0;3.2288,3.8981,0;-1.7758,5.6167,0;-1.7712,3.8847,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;8.2255,5.1435,0;8.7242,5.6448,0;8.2228,6.1435,0;1.145,10.2047,0;.2803,9.7024,0;.4615,10.3859,0;-.2748,5.2547,0;-.2722,4.2547,0;7.2228,6.1408,0;7.2255,5.1408,0;.7826,8.8377,0;1.6473,9.34,0;.7252,5.2574,0;.7278,4.2574,0;6.2228,6.1381,0;6.2255,5.1381,0;1.2849,7.973,0;2.1496,8.4753,0;5.2228,6.1354,0;5.2255,5.1354,0;1.7872,7.1083,0;2.6519,7.6106,0;4.2228,6.1328,0;4.2255,5.1328,0;2.2895,6.2436,0;3.1542,6.7459,0;1.7252,5.2601,0;1.2968,3.5089,0;-2.2712,3.8834,0;

Duplicates CHEMBL112215

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112215.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112215.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112215.sdf

Formula	C₂₆H₃₆N₂O₄
MW	440.58
InChIKey	YPCMAANEQQZGBR-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	5.4029
PSA	86.71
MR	129.11
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.71131
PM7_Total_Energy_ev	-5235.0018
PM7_Electronic_Energy_ev	-48973.25839
PM7_Dipole_Debye	1.61759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	485.49
PM7_COSMO_Volue_cubic_ang	574.2
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.0797074196838348
OPENEYE_Name	(4~{R})-5-(dipentylamino)-4-(naphthalene-1-carbonylamino)-5-oxo-pentanoic acid
SMILES	c1ccc2c(c1)cccc2C(=O)NC(C(=O)N(CCCCC)CCCCC)CCC(=O)O
Canonical_SMILES	CCCCCN(C(=O)[C@H](NC(=O)c1cccc2c1cccc2)CCC(=O)O)CCCCC
InChI	1/C26H36N2O4/c1-3-5-9-18-28(19-10-6-4-2)26(32)23(16-17-24(29)30)27-25(31)22-15-11-13-20-12-7-8-14-21(20)22/h7-8,11-15,23H,3-6,9-10,16-19H2,1-2H3,(H,27,31)(H,29,30)/f/h27,29H
InChI_3D	1S/C26H36N2O4/c1-3-5-9-18-28(19-10-6-4-2)26(32)23(16-17-24(29)30)27-25(31)22-15-11-13-20-12-7-8-14-21(20)22/h7-8,11-15,23H,3-6,9-10,16-19H2,1-2H3,(H,27,31)(H,29,30)/t23-/m1/s1
AuxInfo	1/1/N:14,15,17,18,20,21,1,2,22,23,3,4,6,5,7,19,16,24,25,8,9,10,26,13,11,12,27,28,31,32,29,30/E:(1,2)(3,4)(5,6)(9,10)(18,19)(29,30)/F:14,15,17,18,20,21,1,2,22,23,3,4,6,5,7,19,16,24,25,8,9,10,26,13,11,12,27,28,32,31,29,30/E:(1,2)(3,4)(5,6)(9,10)(18,19)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;;;;;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s12s19;s11s26;s12s24s25;d11;d12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s32;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5965,3.2624,0;2.7265,4.7627,0;-1.2735,4.7521,0;8.2242,5.6435,0;.7126,9.9535,0;-.2735,4.7547,0;7.2242,5.6408,0;1.2149,9.0889,0;.7265,4.7574,0;6.2242,5.6381,0;1.7172,8.2242,0;5.2242,5.6354,0;2.2196,7.3595,0;4.2242,5.6328,0;2.7219,6.4948,0;1.7265,4.7601,0;1.7292,3.7601,0;3.2242,5.6301,0;3.4612,3.7647,0;3.2288,3.8981,0;-1.7758,5.6167,0;-1.7712,3.8847,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;8.2255,5.1435,0;8.7242,5.6448,0;8.2228,6.1435,0;1.145,10.2047,0;.2803,9.7024,0;.4615,10.3859,0;-.2748,5.2547,0;-.2722,4.2547,0;7.2228,6.1408,0;7.2255,5.1408,0;.7826,8.8377,0;1.6473,9.34,0;.7252,5.2574,0;.7278,4.2574,0;6.2228,6.1381,0;6.2255,5.1381,0;1.2849,7.973,0;2.1496,8.4753,0;5.2228,6.1354,0;5.2255,5.1354,0;1.7872,7.1083,0;2.6519,7.6106,0;4.2228,6.1328,0;4.2255,5.1328,0;2.2895,6.2436,0;3.1542,6.7459,0;1.7252,5.2601,0;1.2968,3.5089,0;-2.2712,3.8834,0;
Duplicates	CHEMBL112215
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112215.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112215.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112215.sdf