CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190158 (2532330)

Formula C₂₅H₂₉N₃O₇

MW 483.52

InChIKey KGICPKKIUBLFER-QTJYECSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 2.9528

PSA 175.89

MR 126.982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.3292

PM7_Total_Energy_ev -6090.28174

PM7_Electronic_Energy_ev -55944.70096

PM7_Dipole_Debye 5.54349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 461.38

PM7_COSMO_Volue_cubic_ang 588.48

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.5376696094016125

OPENEYE_Name (4~{S})-5-amino-4-[[(2~{R})-4-carboxy-2-[3-(4-phenylphenyl)propanoylamino]butanoyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(C(=O)NC(C(=O)N)CCC(=O)O)CCC(=O)O

Canonical_SMILES O=C(N[C@@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CCC(=O)O)CCc1ccc(cc1)c1ccccc1

InChI 1/C25H29N3O7/c26-24(34)19(11-14-22(30)31)28-25(35)20(12-15-23(32)33)27-21(29)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19-20H,8,11-15H2,(H2,26,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/f/h27-28,30,32H,26H2

InChI_3D 1S/C25H29N3O7/c26-24(34)19(11-14-22(30)31)28-25(35)20(12-15-23(32)33)27-21(29)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19-20H,8,11-15H2,(H2,26,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,18,6,7,22,23,19,20,21,12,10,11,24,25,13,16,17,14,15,26,27,28,29,32,34,33,35,30,31/E:(2,3)(4,5)(6,7)(9,10)(30,31)(32,33)/F:1,2,3,4,5,8,9,18,6,7,22,23,19,20,21,12,10,11,24,25,13,16,17,14,15,26,27,28,29,34,32,35,33,30,31/E:(2,3)(4,5)(6,7)(9,10)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;s12;s13s18;s16;s17;s20;s21;s14s22;s15s23;s14;s13s25;s15s24;d13;d14;d15;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s28;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,8.0208,0;-3.366,11.3868,0;-1.866,9.5208,0;-6.366,10.3868,0;.134,11.5208,0;0,6.0208,0;0,7.0208,0;-5.366,10.3868,0;.134,10.5208,0;-4.366,10.3868,0;.134,9.5208,0;-3.366,10.3868,0;-.866,9.5208,0;-2.5,11.8868,0;-.866,8.5208,0;-2.366,10.3868,0;.866,8.5208,0;-4.2321,11.8868,0;-2.366,8.6548,0;-6.866,9.5208,0;-.7321,12.0208,0;-6.866,11.2528,0;1,12.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.5,6.0208,0;.5,6.0208,0;.5,7.0208,0;-.5,7.0208,0;-5.366,9.8868,0;-5.366,10.8868,0;-.366,10.5208,0;.634,10.5208,0;-4.366,9.8868,0;-4.366,10.8868,0;.634,9.5208,0;.134,9.0208,0;-3.366,9.8868,0;-.866,10.0208,0;-2.067,11.6368,0;-2.5,12.3868,0;-1.299,8.2708,0;-2.116,10.8198,0;-7.366,11.2528,0;1,12.5208,0;

Duplicates CHEMBL5190158

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190158.sdf

Formula	C₂₅H₂₉N₃O₇
MW	483.52
InChIKey	KGICPKKIUBLFER-QTJYECSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	2.9528
PSA	175.89
MR	126.982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.3292
PM7_Total_Energy_ev	-6090.28174
PM7_Electronic_Energy_ev	-55944.70096
PM7_Dipole_Debye	5.54349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	461.38
PM7_COSMO_Volue_cubic_ang	588.48
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.5376696094016125
OPENEYE_Name	(4~{S})-5-amino-4-[[(2~{R})-4-carboxy-2-[3-(4-phenylphenyl)propanoylamino]butanoyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(C(=O)NC(C(=O)N)CCC(=O)O)CCC(=O)O
Canonical_SMILES	O=C(N[C@@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CCC(=O)O)CCc1ccc(cc1)c1ccccc1
InChI	1/C25H29N3O7/c26-24(34)19(11-14-22(30)31)28-25(35)20(12-15-23(32)33)27-21(29)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19-20H,8,11-15H2,(H2,26,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/f/h27-28,30,32H,26H2
InChI_3D	1S/C25H29N3O7/c26-24(34)19(11-14-22(30)31)28-25(35)20(12-15-23(32)33)27-21(29)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19-20H,8,11-15H2,(H2,26,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,18,6,7,22,23,19,20,21,12,10,11,24,25,13,16,17,14,15,26,27,28,29,32,34,33,35,30,31/E:(2,3)(4,5)(6,7)(9,10)(30,31)(32,33)/F:1,2,3,4,5,8,9,18,6,7,22,23,19,20,21,12,10,11,24,25,13,16,17,14,15,26,27,28,29,34,32,35,33,30,31/E:(2,3)(4,5)(6,7)(9,10)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;s12;s13s18;s16;s17;s20;s21;s14s22;s15s23;s14;s13s25;s15s24;d13;d14;d15;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s28;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,8.0208,0;-3.366,11.3868,0;-1.866,9.5208,0;-6.366,10.3868,0;.134,11.5208,0;0,6.0208,0;0,7.0208,0;-5.366,10.3868,0;.134,10.5208,0;-4.366,10.3868,0;.134,9.5208,0;-3.366,10.3868,0;-.866,9.5208,0;-2.5,11.8868,0;-.866,8.5208,0;-2.366,10.3868,0;.866,8.5208,0;-4.2321,11.8868,0;-2.366,8.6548,0;-6.866,9.5208,0;-.7321,12.0208,0;-6.866,11.2528,0;1,12.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.5,6.0208,0;.5,6.0208,0;.5,7.0208,0;-.5,7.0208,0;-5.366,9.8868,0;-5.366,10.8868,0;-.366,10.5208,0;.634,10.5208,0;-4.366,9.8868,0;-4.366,10.8868,0;.634,9.5208,0;.134,9.0208,0;-3.366,9.8868,0;-.866,10.0208,0;-2.067,11.6368,0;-2.5,12.3868,0;-1.299,8.2708,0;-2.116,10.8198,0;-7.366,11.2528,0;1,12.5208,0;
Duplicates	CHEMBL5190158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190158.sdf