CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196508_p0 (2539307)

Formula C₂₃H₂₈N₄O₆

MW 456.5

InChIKey CWPDVLMKCHLLPS-OVYCFGKTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.21

logP 1.568

PSA 170.85

MR 119.472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.80743

PM7_Total_Energy_ev -5721.17319

PM7_Electronic_Energy_ev -52376.87874

PM7_Dipole_Debye 3.3404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev 0.054

PM7_COSMO_Area_square_ang 440.93

PM7_COSMO_Volue_cubic_ang 551.92

PM7_Electron_Affinity_ev -0.054

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.2348185492680797

OPENEYE_Name 2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]acetic acid

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)N

Canonical_SMILES OC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)Cc1ccccc1

InChI 1/C23H28N4O6/c1-14(26-22(32)18(24)11-16-7-9-17(28)10-8-16)21(31)27-19(23(33)25-13-20(29)30)12-15-5-3-2-4-6-15/h2-10,14,18-19,28H,11-13,24H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)/f/h25-27,29H

InChI_3D 1S/C23H28N4O6/c1-14(26-22(32)18(24)11-16-7-9-17(28)10-8-16)21(31)27-19(23(33)25-13-20(29)30)12-15-5-3-2-4-6-15/h2-10,14,18-19,28H,11-13,24H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)/t14-,18+,19+/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,19,18,20,22,10,11,12,23,21,16,14,15,13,24,25,27,26,32,31,33,29,30,28/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:17,1,2,3,4,5,6,7,8,9,19,18,20,22,10,11,12,23,21,16,14,15,13,24,25,27,26,32,33,31,29,30,28/E:(3,4)(5,6)(7,8)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10;s11;s16;s13s18;s14s17;s15s19;s23;s13s20;s14s21;s15s22;d13;d14;d15;d16;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;s27;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2335,9.8739,0;2.4985,9.8739,0;4.2335,10.8791,0;2.4985,10.8791,0;0,2.0104,0;3.366,9.3764,0;3.366,11.3868,0;0,5.0104,0;1.5,4.8764,0;3.366,6.3764,0;-2.5981,4.5104,0;3.5,4.8764,0;0,3.0104,0;3.366,8.3764,0;-1.7321,5.0104,0;0,4.0104,0;2.5,4.8764,0;3.366,7.3764,0;4.366,7.3764,0;-.866,5.5104,0;1,4.0104,0;2.5,5.8764,0;.866,5.5104,0;1,5.7425,0;4.232,5.8764,0;-2.5981,3.5104,0;3.366,12.3868,0;-3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6662,9.6233,0;2.0659,9.6233,0;4.6673,11.1278,0;2.0648,11.1278,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-.5,3.0104,0;.5,3.0104,0;2.866,8.3764,0;3.866,8.3764,0;-1.4821,4.5774,0;-1.9821,5.4434,0;-.5,4.0104,0;2.5,4.3764,0;2.866,7.3764,0;4.616,6.9434,0;4.616,7.8094,0;-.866,6.0104,0;1.25,3.5774,0;2.067,6.1264,0;3.799,12.6368,0;-3.8971,4.7604,0;

Duplicates CHEMBL5196508_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p0.sdf

Formula	C₂₃H₂₈N₄O₆
MW	456.5
InChIKey	CWPDVLMKCHLLPS-OVYCFGKTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.21
logP	1.568
PSA	170.85
MR	119.472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.80743
PM7_Total_Energy_ev	-5721.17319
PM7_Electronic_Energy_ev	-52376.87874
PM7_Dipole_Debye	3.3404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	0.054
PM7_COSMO_Area_square_ang	440.93
PM7_COSMO_Volue_cubic_ang	551.92
PM7_Electron_Affinity_ev	-0.054
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.2348185492680797
OPENEYE_Name	2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]acetic acid
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)N
Canonical_SMILES	OC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)Cc1ccccc1
InChI	1/C23H28N4O6/c1-14(26-22(32)18(24)11-16-7-9-17(28)10-8-16)21(31)27-19(23(33)25-13-20(29)30)12-15-5-3-2-4-6-15/h2-10,14,18-19,28H,11-13,24H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)/f/h25-27,29H
InChI_3D	1S/C23H28N4O6/c1-14(26-22(32)18(24)11-16-7-9-17(28)10-8-16)21(31)27-19(23(33)25-13-20(29)30)12-15-5-3-2-4-6-15/h2-10,14,18-19,28H,11-13,24H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)/t14-,18+,19+/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,19,18,20,22,10,11,12,23,21,16,14,15,13,24,25,27,26,32,31,33,29,30,28/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:17,1,2,3,4,5,6,7,8,9,19,18,20,22,10,11,12,23,21,16,14,15,13,24,25,27,26,32,33,31,29,30,28/E:(3,4)(5,6)(7,8)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10;s11;s16;s13s18;s14s17;s15s19;s23;s13s20;s14s21;s15s22;d13;d14;d15;d16;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;s27;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2335,9.8739,0;2.4985,9.8739,0;4.2335,10.8791,0;2.4985,10.8791,0;0,2.0104,0;3.366,9.3764,0;3.366,11.3868,0;0,5.0104,0;1.5,4.8764,0;3.366,6.3764,0;-2.5981,4.5104,0;3.5,4.8764,0;0,3.0104,0;3.366,8.3764,0;-1.7321,5.0104,0;0,4.0104,0;2.5,4.8764,0;3.366,7.3764,0;4.366,7.3764,0;-.866,5.5104,0;1,4.0104,0;2.5,5.8764,0;.866,5.5104,0;1,5.7425,0;4.232,5.8764,0;-2.5981,3.5104,0;3.366,12.3868,0;-3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6662,9.6233,0;2.0659,9.6233,0;4.6673,11.1278,0;2.0648,11.1278,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-.5,3.0104,0;.5,3.0104,0;2.866,8.3764,0;3.866,8.3764,0;-1.4821,4.5774,0;-1.9821,5.4434,0;-.5,4.0104,0;2.5,4.3764,0;2.866,7.3764,0;4.616,6.9434,0;4.616,7.8094,0;-.866,6.0104,0;1.25,3.5774,0;2.067,6.1264,0;3.799,12.6368,0;-3.8971,4.7604,0;
Duplicates	CHEMBL5196508_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p0.sdf