CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100767_p7 (810)

Formula C₂₅H₂₅ClN₂O₃

MW 436.94

InChIKey LGGGFIHRYYMBGJ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 3.4681

PSA 70.84

MR 124.491

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.77602

PM7_Total_Energy_ev -4931.66592

PM7_Electronic_Energy_ev -44892.80824

PM7_Dipole_Debye 22.21174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.55

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 411.84

PM7_COSMO_Volue_cubic_ang 530.25

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 7.55

PM7_Energy_Gap_ev 6.032

PM7_Global_Hardness_ev 3.016

PM7_Global_Softness_ev 0.33156498673740054

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -0.754

PM7_Electrophilicity_ev 3.408016578249337

OPENEYE_Name (2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[(dimethylammonio)methyl]phenyl]phenyl]propanoate

SMILES c1ccc(c(c1)c2ccc(cc2)CC(C(=O)[O-])NC(=O)c3ccccc3Cl)C[NH+](C)C

Canonical_SMILES C[NH+](Cc1ccccc1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl)C

InChI 1/C25H25ClN2O3/c1-28(2)16-19-7-3-4-8-20(19)18-13-11-17(12-14-18)15-23(25(30)31)27-24(29)21-9-5-6-10-22(21)26/h3-14,23H,15-16H2,1-2H3,(H,27,29)(H,30,31)/f/h27-28H

InChI_3D 1S/C25H25ClN2O3/c1-28(2)16-19-7-3-4-8-20(19)18-13-11-17(12-14-18)15-23(25(30)31)27-24(29)21-9-5-6-10-22(21)26/h3-14,23H,15-16H2,1-2H3,(H,27,29)(H,30,31)/p+1/t23-/m0/s1

AuxInfo 1/1/N:21,22,3,1,2,4,9,5,8,12,10,11,6,7,23,24,16,13,17,14,15,18,25,19,20,31,26,27,28,29,30/E:(1,2)(11,12)(13,14)(30,31)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-ClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;d6;s7;s4;s6d7;d5s13;d8;s10d11;d9s14;d12s15;s15;;;;s16;s17;s20s23;s19s25;s21s22s24;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:;8.4701,7.8658,0;-.8675,.4975,0;9.3376,7.3683,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;7.6026,7.3683,0;-.8675,1.5027,0;3.2577,3.8733,0;4.1207,2.3682,0;9.3376,6.3631,0;2.3856,2.3732,0;.8675,1.5027,0;7.6026,6.3631,0;4.1296,3.3733,0;0,2.0104,0;8.4701,5.8554,0;6.7351,5.8656,0;6.3621,3.5007,0;-1,4.0104,0;0,5.0104,0;4.9971,3.8707,0;0,3.0104,0;5.8646,4.3682,0;6.7321,4.8656,0;0,4.0104,0;5.8705,6.3682,0;5.8595,2.6361,0;7.3621,3.4977,0;8.4701,4.8554,0;0,-.5,0;8.4701,8.3658,0;-1.3001,.2469,0;9.7702,7.6189,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;7.1699,7.6189,0;-1.3012,1.7514,0;3.2577,4.3733,0;4.5523,2.1156,0;9.7713,6.1143,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;4.7484,4.3045,0;5.2459,3.437,0;-.5,3.0104,0;.5,3.0104,0;5.6159,4.8019,0;7.1644,4.6143,0;.5,4.0104,0;

Duplicates CHEMBL100767_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100767_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100767_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100767_p7.sdf

Formula	C₂₅H₂₅ClN₂O₃
MW	436.94
InChIKey	LGGGFIHRYYMBGJ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	3.4681
PSA	70.84
MR	124.491
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.77602
PM7_Total_Energy_ev	-4931.66592
PM7_Electronic_Energy_ev	-44892.80824
PM7_Dipole_Debye	22.21174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.55
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	411.84
PM7_COSMO_Volue_cubic_ang	530.25
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	7.55
PM7_Energy_Gap_ev	6.032
PM7_Global_Hardness_ev	3.016
PM7_Global_Softness_ev	0.33156498673740054
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-0.754
PM7_Electrophilicity_ev	3.408016578249337
OPENEYE_Name	(2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[(dimethylammonio)methyl]phenyl]phenyl]propanoate
SMILES	c1ccc(c(c1)c2ccc(cc2)CC(C(=O)[O-])NC(=O)c3ccccc3Cl)C[NH+](C)C
Canonical_SMILES	C[NH+](Cc1ccccc1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl)C
InChI	1/C25H25ClN2O3/c1-28(2)16-19-7-3-4-8-20(19)18-13-11-17(12-14-18)15-23(25(30)31)27-24(29)21-9-5-6-10-22(21)26/h3-14,23H,15-16H2,1-2H3,(H,27,29)(H,30,31)/f/h27-28H
InChI_3D	1S/C25H25ClN2O3/c1-28(2)16-19-7-3-4-8-20(19)18-13-11-17(12-14-18)15-23(25(30)31)27-24(29)21-9-5-6-10-22(21)26/h3-14,23H,15-16H2,1-2H3,(H,27,29)(H,30,31)/p+1/t23-/m0/s1
AuxInfo	1/1/N:21,22,3,1,2,4,9,5,8,12,10,11,6,7,23,24,16,13,17,14,15,18,25,19,20,31,26,27,28,29,30/E:(1,2)(11,12)(13,14)(30,31)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-ClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;d6;s7;s4;s6d7;d5s13;d8;s10d11;d9s14;d12s15;s15;;;;s16;s17;s20s23;s19s25;s21s22s24;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:;8.4701,7.8658,0;-.8675,.4975,0;9.3376,7.3683,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;7.6026,7.3683,0;-.8675,1.5027,0;3.2577,3.8733,0;4.1207,2.3682,0;9.3376,6.3631,0;2.3856,2.3732,0;.8675,1.5027,0;7.6026,6.3631,0;4.1296,3.3733,0;0,2.0104,0;8.4701,5.8554,0;6.7351,5.8656,0;6.3621,3.5007,0;-1,4.0104,0;0,5.0104,0;4.9971,3.8707,0;0,3.0104,0;5.8646,4.3682,0;6.7321,4.8656,0;0,4.0104,0;5.8705,6.3682,0;5.8595,2.6361,0;7.3621,3.4977,0;8.4701,4.8554,0;0,-.5,0;8.4701,8.3658,0;-1.3001,.2469,0;9.7702,7.6189,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;7.1699,7.6189,0;-1.3012,1.7514,0;3.2577,4.3733,0;4.5523,2.1156,0;9.7713,6.1143,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;4.7484,4.3045,0;5.2459,3.437,0;-.5,3.0104,0;.5,3.0104,0;5.6159,4.8019,0;7.1644,4.6143,0;.5,4.0104,0;
Duplicates	CHEMBL100767_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100767_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100767_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100767_p7.sdf