CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186060 (2527883)

Formula C₂₅H₃₄ClN₃O₇

MW 524.01

InChIKey OIJVUEZFBMGOKD-BIHGAMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.8

logP 3.1741

PSA 139.9

MR 134.837

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.40269

PM7_Total_Energy_ev -6424.0226

PM7_Electronic_Energy_ev -58458.27194

PM7_Dipole_Debye 5.62851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 548.54

PM7_COSMO_Volue_cubic_ang 638.09

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -5.404

PM7_Electronigativity_ev 5.404

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 3.3988845437616386

OPENEYE_Name diethyl (2~{R})-2-[[(2~{S})-2-[[2-[[(~{E})-3-(4-chlorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]pentanedioate

SMILES c1cc(ccc1C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)C(C)C)Cl

Canonical_SMILES CCOC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1ccc(cc1)Cl)CCC(=O)OCC

InChI 1/C25H34ClN3O7/c1-5-35-22(32)14-12-19(25(34)36-6-2)28-24(33)23(16(3)4)29-21(31)15-27-20(30)13-9-17-7-10-18(26)11-8-17/h7-11,13,16,19,23H,5-6,12,14-15H2,1-4H3,(H,27,30)(H,28,33)(H,29,31)/f/h27-29H

InChI_3D 1S/C25H34ClN3O7/c1-5-35-22(32)14-12-19(25(34)36-6-2)28-24(33)23(16(3)4)29-21(31)15-27-20(30)13-9-17-7-10-18(26)11-8-17/h7-11,13,16,19,23H,5-6,12,14-15H2,1-4H3,(H,27,30)(H,28,33)(H,29,31)/b13-9+/t19-,23+/m1/s1

AuxInfo 1/1/N:14,15,16,17,21,22,1,2,7,3,4,20,8,19,18,25,5,6,24,9,10,12,23,11,13,36,26,28,27,29,30,32,31,33,34,35/E:(3,4)(7,8)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;;;;;;s10;s12;s19;s14;s15;s11;s13s20;s16s17s23;s9s18;s10s23;s11s24;d9;d10;d11;d12;d13;s12s21;s13s22;s6;s1;s2;s3;s4;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-5,0;-1.866,-6.5,0;-6.366,-7.366,0;-3.366,-8.366,0;-8.866,-8.232,0;-4.2321,-10.866,0;.134,-7.5,0;1.134,-6.5,0;0,-4,0;-5.366,-7.366,0;-4.366,-7.366,0;-7.866,-8.232,0;-4.2321,-9.866,0;-.866,-6.5,0;-3.366,-7.366,0;.134,-6.5,0;0,-3,0;-.866,-5.5,0;-2.366,-7.366,0;1.7321,-3,0;.866,-5.5,0;-2.366,-5.634,0;-6.866,-6.5,0;-2.5,-8.866,0;-6.866,-8.232,0;-4.2321,-8.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-8.866,-8.732,0;-8.866,-7.732,0;-9.366,-8.232,0;-4.7321,-10.866,0;-3.7321,-10.866,0;-4.2321,-11.366,0;-.366,-7.5,0;.634,-7.5,0;.134,-8,0;1.134,-7,0;1.134,-6,0;1.634,-6.5,0;.5,-4,0;-.5,-4,0;-5.366,-6.866,0;-5.366,-7.866,0;-4.366,-7.866,0;-4.366,-6.866,0;-7.866,-7.732,0;-7.866,-8.732,0;-3.7321,-9.866,0;-4.7321,-9.866,0;-.866,-7,0;-3.366,-6.866,0;.134,-6,0;-.433,-2.75,0;-1.299,-5.25,0;-2.116,-7.799,0;

Duplicates CHEMBL5186060

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186060.sdf

Formula	C₂₅H₃₄ClN₃O₇
MW	524.01
InChIKey	OIJVUEZFBMGOKD-BIHGAMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.8
logP	3.1741
PSA	139.9
MR	134.837
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.40269
PM7_Total_Energy_ev	-6424.0226
PM7_Electronic_Energy_ev	-58458.27194
PM7_Dipole_Debye	5.62851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	548.54
PM7_COSMO_Volue_cubic_ang	638.09
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-5.404
PM7_Electronigativity_ev	5.404
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	3.3988845437616386
OPENEYE_Name	diethyl (2~{R})-2-[[(2~{S})-2-[[2-[[(~{E})-3-(4-chlorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]pentanedioate
SMILES	c1cc(ccc1C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)C(C)C)Cl
Canonical_SMILES	CCOC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1ccc(cc1)Cl)CCC(=O)OCC
InChI	1/C25H34ClN3O7/c1-5-35-22(32)14-12-19(25(34)36-6-2)28-24(33)23(16(3)4)29-21(31)15-27-20(30)13-9-17-7-10-18(26)11-8-17/h7-11,13,16,19,23H,5-6,12,14-15H2,1-4H3,(H,27,30)(H,28,33)(H,29,31)/f/h27-29H
InChI_3D	1S/C25H34ClN3O7/c1-5-35-22(32)14-12-19(25(34)36-6-2)28-24(33)23(16(3)4)29-21(31)15-27-20(30)13-9-17-7-10-18(26)11-8-17/h7-11,13,16,19,23H,5-6,12,14-15H2,1-4H3,(H,27,30)(H,28,33)(H,29,31)/b13-9+/t19-,23+/m1/s1
AuxInfo	1/1/N:14,15,16,17,21,22,1,2,7,3,4,20,8,19,18,25,5,6,24,9,10,12,23,11,13,36,26,28,27,29,30,32,31,33,34,35/E:(3,4)(7,8)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;;;;;;s10;s12;s19;s14;s15;s11;s13s20;s16s17s23;s9s18;s10s23;s11s24;d9;d10;d11;d12;d13;s12s21;s13s22;s6;s1;s2;s3;s4;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-5,0;-1.866,-6.5,0;-6.366,-7.366,0;-3.366,-8.366,0;-8.866,-8.232,0;-4.2321,-10.866,0;.134,-7.5,0;1.134,-6.5,0;0,-4,0;-5.366,-7.366,0;-4.366,-7.366,0;-7.866,-8.232,0;-4.2321,-9.866,0;-.866,-6.5,0;-3.366,-7.366,0;.134,-6.5,0;0,-3,0;-.866,-5.5,0;-2.366,-7.366,0;1.7321,-3,0;.866,-5.5,0;-2.366,-5.634,0;-6.866,-6.5,0;-2.5,-8.866,0;-6.866,-8.232,0;-4.2321,-8.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-8.866,-8.732,0;-8.866,-7.732,0;-9.366,-8.232,0;-4.7321,-10.866,0;-3.7321,-10.866,0;-4.2321,-11.366,0;-.366,-7.5,0;.634,-7.5,0;.134,-8,0;1.134,-7,0;1.134,-6,0;1.634,-6.5,0;.5,-4,0;-.5,-4,0;-5.366,-6.866,0;-5.366,-7.866,0;-4.366,-7.866,0;-4.366,-6.866,0;-7.866,-7.732,0;-7.866,-8.732,0;-3.7321,-9.866,0;-4.7321,-9.866,0;-.866,-7,0;-3.366,-6.866,0;.134,-6,0;-.433,-2.75,0;-1.299,-5.25,0;-2.116,-7.799,0;
Duplicates	CHEMBL5186060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186060.sdf