CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112307 (13476)

Formula C₂₅H₃₅N₃O₄

MW 441.57

InChIKey LVIZXRRZYVZZEN-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.7979

PSA 99.6

MR 126.905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.29142

PM7_Total_Energy_ev -5284.65018

PM7_Electronic_Energy_ev -48216.46846

PM7_Dipole_Debye 2.12084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 487.48

PM7_COSMO_Volue_cubic_ang 565.45

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.5020047462464325

OPENEYE_Name (4~{R})-5-(dipentylamino)-5-oxo-4-(quinoline-3-carbonylamino)pentanoic acid

SMILES c1ccc2c(c1)cc(cn2)C(=O)NC(C(=O)N(CCCCC)CCCCC)CCC(=O)O

Canonical_SMILES CCCCCN(C(=O)[C@H](NC(=O)c1cnc2c(c1)cccc2)CCC(=O)O)CCCCC

InChI 1/C25H35N3O4/c1-3-5-9-15-28(16-10-6-4-2)25(32)22(13-14-23(29)30)27-24(31)20-17-19-11-7-8-12-21(19)26-18-20/h7-8,11-12,17-18,22H,3-6,9-10,13-16H2,1-2H3,(H,27,31)(H,29,30)/f/h27,29H

InChI_3D 1S/C25H35N3O4/c1-3-5-9-15-28(16-10-6-4-2)25(32)22(13-14-23(29)30)27-24(31)20-17-19-11-7-8-12-21(19)26-18-20/h7-8,11-12,17-18,22H,3-6,9-10,13-16H2,1-2H3,(H,27,31)(H,29,30)/t22-/m1/s1

AuxInfo 1/1/N:13,14,16,17,19,20,1,2,21,22,3,4,18,15,23,24,5,6,7,8,9,25,12,10,11,26,27,28,31,32,29,30/E:(1,2)(3,4)(5,6)(9,10)(15,16)(29,30)/F:13,14,16,17,19,20,1,2,21,22,3,4,18,15,23,24,5,6,7,8,9,25,12,10,11,26,27,28,32,31,29,30/E:(1,2)(3,4)(5,6)(9,10)(15,16)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d5s6;d4s7;s8;;;;;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s11s18;d6s9;s10s25;s11s23s24;d10;d11;d12;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s32;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;4.3437,-.5122,0;6.9389,-1.0267,0;4.5612,-3.1115,0;7.8358,4.4683,0;12.1238,-3.0559,0;5.066,-2.2483,0;7.8302,3.4683,0;11.2606,-2.551,0;5.5709,-1.3851,0;7.8246,2.4684,0;10.3974,-2.0462,0;7.819,1.4684,0;9.5342,-1.5413,0;7.8134,.4684,0;8.671,-1.0364,0;6.0757,-.5219,0;2.6125,1.5125,0;5.2125,-.017,0;7.8078,-.5316,0;4.3381,-1.5121,0;6.9333,-2.0267,0;3.5612,-3.1059,0;5.0563,-3.9803,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;7.3358,4.4711,0;8.3358,4.4655,0;7.8386,4.9683,0;12.3762,-2.6243,0;11.8714,-3.4875,0;12.5554,-3.3083,0;4.6344,-1.9959,0;5.4976,-2.5007,0;8.3302,3.4655,0;7.3302,3.4711,0;11.0081,-2.9826,0;11.513,-2.1194,0;5.1393,-1.1327,0;6.0025,-1.6375,0;8.3246,2.4655,0;7.3246,2.4712,0;10.1449,-2.4778,0;10.6498,-1.6146,0;8.319,1.4656,0;7.319,1.4712,0;9.2817,-1.9729,0;9.7866,-1.1097,0;8.3134,.4656,0;7.3134,.4712,0;8.4185,-1.4681,0;8.9234,-.6048,0;6.3282,-.0903,0;5.2153,.483,0;4.8039,-4.4119,0;

Duplicates CHEMBL112307

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112307.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112307.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112307.sdf

Formula	C₂₅H₃₅N₃O₄
MW	441.57
InChIKey	LVIZXRRZYVZZEN-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.7979
PSA	99.6
MR	126.905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.29142
PM7_Total_Energy_ev	-5284.65018
PM7_Electronic_Energy_ev	-48216.46846
PM7_Dipole_Debye	2.12084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	487.48
PM7_COSMO_Volue_cubic_ang	565.45
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.5020047462464325
OPENEYE_Name	(4~{R})-5-(dipentylamino)-5-oxo-4-(quinoline-3-carbonylamino)pentanoic acid
SMILES	c1ccc2c(c1)cc(cn2)C(=O)NC(C(=O)N(CCCCC)CCCCC)CCC(=O)O
Canonical_SMILES	CCCCCN(C(=O)[C@H](NC(=O)c1cnc2c(c1)cccc2)CCC(=O)O)CCCCC
InChI	1/C25H35N3O4/c1-3-5-9-15-28(16-10-6-4-2)25(32)22(13-14-23(29)30)27-24(31)20-17-19-11-7-8-12-21(19)26-18-20/h7-8,11-12,17-18,22H,3-6,9-10,13-16H2,1-2H3,(H,27,31)(H,29,30)/f/h27,29H
InChI_3D	1S/C25H35N3O4/c1-3-5-9-15-28(16-10-6-4-2)25(32)22(13-14-23(29)30)27-24(31)20-17-19-11-7-8-12-21(19)26-18-20/h7-8,11-12,17-18,22H,3-6,9-10,13-16H2,1-2H3,(H,27,31)(H,29,30)/t22-/m1/s1
AuxInfo	1/1/N:13,14,16,17,19,20,1,2,21,22,3,4,18,15,23,24,5,6,7,8,9,25,12,10,11,26,27,28,31,32,29,30/E:(1,2)(3,4)(5,6)(9,10)(15,16)(29,30)/F:13,14,16,17,19,20,1,2,21,22,3,4,18,15,23,24,5,6,7,8,9,25,12,10,11,26,27,28,32,31,29,30/E:(1,2)(3,4)(5,6)(9,10)(15,16)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d5s6;d4s7;s8;;;;;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s11s18;d6s9;s10s25;s11s23s24;d10;d11;d12;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s32;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;4.3437,-.5122,0;6.9389,-1.0267,0;4.5612,-3.1115,0;7.8358,4.4683,0;12.1238,-3.0559,0;5.066,-2.2483,0;7.8302,3.4683,0;11.2606,-2.551,0;5.5709,-1.3851,0;7.8246,2.4684,0;10.3974,-2.0462,0;7.819,1.4684,0;9.5342,-1.5413,0;7.8134,.4684,0;8.671,-1.0364,0;6.0757,-.5219,0;2.6125,1.5125,0;5.2125,-.017,0;7.8078,-.5316,0;4.3381,-1.5121,0;6.9333,-2.0267,0;3.5612,-3.1059,0;5.0563,-3.9803,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;7.3358,4.4711,0;8.3358,4.4655,0;7.8386,4.9683,0;12.3762,-2.6243,0;11.8714,-3.4875,0;12.5554,-3.3083,0;4.6344,-1.9959,0;5.4976,-2.5007,0;8.3302,3.4655,0;7.3302,3.4711,0;11.0081,-2.9826,0;11.513,-2.1194,0;5.1393,-1.1327,0;6.0025,-1.6375,0;8.3246,2.4655,0;7.3246,2.4712,0;10.1449,-2.4778,0;10.6498,-1.6146,0;8.319,1.4656,0;7.319,1.4712,0;9.2817,-1.9729,0;9.7866,-1.1097,0;8.3134,.4656,0;7.3134,.4712,0;8.4185,-1.4681,0;8.9234,-.6048,0;6.3282,-.0903,0;5.2153,.483,0;4.8039,-4.4119,0;
Duplicates	CHEMBL112307
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112307.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112307.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112307.sdf