CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109260_s0 (9940)

Formula C₂₄H₂₅N₃O₅

MW 435.48

InChIKey NCGBAWNVRQOZIT-DRVCWQMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 4.3905

PSA 155.74

MR 122.785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.83934

PM7_Total_Energy_ev -5321.76428

PM7_Electronic_Energy_ev -45512.40931

PM7_Dipole_Debye 5.98838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.803

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 435.13

PM7_COSMO_Volue_cubic_ang 532.62

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 7.803

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -4.1425

PM7_Electronigativity_ev 4.1425

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 2.343983916131676

OPENEYE_Name (2~{R})-2-[[4-[2-(6,8-diamino-2-naphthyl)ethyl]benzoyl]amino]pentanedioic acid

SMILES c1cc(cc2c1cc(cc2N)N)CCc3ccc(cc3)C(=O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1ccc2c(c1)c(N)cc(c2)N

InChI 1/C24H25N3O5/c25-18-12-17-8-5-15(11-19(17)20(26)13-18)2-1-14-3-6-16(7-4-14)23(30)27-21(24(31)32)9-10-22(28)29/h3-8,11-13,21H,1-2,9-10,25-26H2,(H,27,30)(H,28,29)(H,31,32)/f/h27-28,31H

InChI_3D 1S/C24H25N3O5/c25-18-12-17-8-5-15(11-19(17)20(26)13-18)2-1-14-3-6-16(7-4-14)23(30)27-21(24(31)32)9-10-22(28)29/h3-8,11-13,21H,1-2,9-10,25-26H2,(H,27,30)(H,28,29)(H,31,32)/t21-/m1/s1

AuxInfo 1/1/N:20,21,5,6,4,2,3,1,23,22,7,8,9,13,14,12,10,15,11,16,24,18,17,19,25,26,27,29,31,28,30,32/E:(3,4)(6,7)(28,29)(31,32)/F:20,21,5,6,4,2,3,1,23,22,7,8,9,13,14,12,10,15,11,16,24,18,17,19,25,26,27,31,29,28,32,30/E:(3,4)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d8;s7s10;s2d3;s5d6;s4d7;s8d9;s9d11;s12;;;s13;s14s20;s18;s22;s19s23;s15;s16;s17s24;d17;d18;d19;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s31;s32;/rC:.8679,1.5135,0;-4.3399,-1.5113,0;-3.4703,-3.0127,0;0,1.0057,0;-3.4701,-1.0075,0;-2.6004,-2.5088,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;-4.3356,-2.5114,0;-2.5959,-1.5037,0;;3.4735,1.0079,0;2.6038,-.4989,0;-5.2009,-3.0126,0;-8.6607,-6.0175,0;-5.5635,-5.3791,0;-1.7306,-1.0025,0;-.8653,-.5012,0;-7.7954,-5.5163,0;-6.9301,-5.0151,0;-6.0648,-4.5138,0;4.3394,1.5081,0;2.6037,-1.4989,0;-5.1995,-4.0126,0;-6.0676,-2.5138,0;-8.6593,-7.0175,0;-4.5635,-5.3777,0;-9.5275,-5.5187,0;-6.0623,-6.2459,0;.8679,2.0135,0;-4.7736,-1.2626,0;-3.4703,-3.5127,0;-.4337,1.2544,0;-3.4723,-.5075,0;-2.1678,-2.7595,0;.8677,-.9978,0;2.5999,2.0124,0;3.9078,-.2479,0;-1.9812,-.5698,0;-1.48,-1.4351,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.5448,-5.9489,0;-8.046,-5.0836,0;-6.6795,-5.4477,0;-7.1807,-4.5824,0;-6.3154,-4.0812,0;4.3393,2.0081,0;4.7725,1.2582,0;3.0367,-1.749,0;2.1706,-1.7488,0;-4.7661,-4.262,0;-9.9601,-5.7694,0;-5.8117,-6.6785,0;

Duplicates CHEMBL109260_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109260_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109260_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109260_s0.sdf

Formula	C₂₄H₂₅N₃O₅
MW	435.48
InChIKey	NCGBAWNVRQOZIT-DRVCWQMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	4.3905
PSA	155.74
MR	122.785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.83934
PM7_Total_Energy_ev	-5321.76428
PM7_Electronic_Energy_ev	-45512.40931
PM7_Dipole_Debye	5.98838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.803
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	435.13
PM7_COSMO_Volue_cubic_ang	532.62
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	7.803
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-4.1425
PM7_Electronigativity_ev	4.1425
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	2.343983916131676
OPENEYE_Name	(2~{R})-2-[[4-[2-(6,8-diamino-2-naphthyl)ethyl]benzoyl]amino]pentanedioic acid
SMILES	c1cc(cc2c1cc(cc2N)N)CCc3ccc(cc3)C(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1ccc2c(c1)c(N)cc(c2)N
InChI	1/C24H25N3O5/c25-18-12-17-8-5-15(11-19(17)20(26)13-18)2-1-14-3-6-16(7-4-14)23(30)27-21(24(31)32)9-10-22(28)29/h3-8,11-13,21H,1-2,9-10,25-26H2,(H,27,30)(H,28,29)(H,31,32)/f/h27-28,31H
InChI_3D	1S/C24H25N3O5/c25-18-12-17-8-5-15(11-19(17)20(26)13-18)2-1-14-3-6-16(7-4-14)23(30)27-21(24(31)32)9-10-22(28)29/h3-8,11-13,21H,1-2,9-10,25-26H2,(H,27,30)(H,28,29)(H,31,32)/t21-/m1/s1
AuxInfo	1/1/N:20,21,5,6,4,2,3,1,23,22,7,8,9,13,14,12,10,15,11,16,24,18,17,19,25,26,27,29,31,28,30,32/E:(3,4)(6,7)(28,29)(31,32)/F:20,21,5,6,4,2,3,1,23,22,7,8,9,13,14,12,10,15,11,16,24,18,17,19,25,26,27,31,29,28,32,30/E:(3,4)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d8;s7s10;s2d3;s5d6;s4d7;s8d9;s9d11;s12;;;s13;s14s20;s18;s22;s19s23;s15;s16;s17s24;d17;d18;d19;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s31;s32;/rC:.8679,1.5135,0;-4.3399,-1.5113,0;-3.4703,-3.0127,0;0,1.0057,0;-3.4701,-1.0075,0;-2.6004,-2.5088,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;-4.3356,-2.5114,0;-2.5959,-1.5037,0;;3.4735,1.0079,0;2.6038,-.4989,0;-5.2009,-3.0126,0;-8.6607,-6.0175,0;-5.5635,-5.3791,0;-1.7306,-1.0025,0;-.8653,-.5012,0;-7.7954,-5.5163,0;-6.9301,-5.0151,0;-6.0648,-4.5138,0;4.3394,1.5081,0;2.6037,-1.4989,0;-5.1995,-4.0126,0;-6.0676,-2.5138,0;-8.6593,-7.0175,0;-4.5635,-5.3777,0;-9.5275,-5.5187,0;-6.0623,-6.2459,0;.8679,2.0135,0;-4.7736,-1.2626,0;-3.4703,-3.5127,0;-.4337,1.2544,0;-3.4723,-.5075,0;-2.1678,-2.7595,0;.8677,-.9978,0;2.5999,2.0124,0;3.9078,-.2479,0;-1.9812,-.5698,0;-1.48,-1.4351,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.5448,-5.9489,0;-8.046,-5.0836,0;-6.6795,-5.4477,0;-7.1807,-4.5824,0;-6.3154,-4.0812,0;4.3393,2.0081,0;4.7725,1.2582,0;3.0367,-1.749,0;2.1706,-1.7488,0;-4.7661,-4.262,0;-9.9601,-5.7694,0;-5.8117,-6.6785,0;
Duplicates	CHEMBL109260_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109260_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109260_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109260_s0.sdf