CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03605 (3887)

Formula C₂₄H₁₈Cl₂F₃NO₃

MW 496.32

InChIKey LAJJKGIZTCCOHY-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 6.3505

PSA 57.61

MR 119.721

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.10876

PM7_Total_Energy_ev -6194.20791

PM7_Electronic_Energy_ev -51694.59661

PM7_Dipole_Debye 3.6628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 411.84

PM7_COSMO_Volue_cubic_ang 543.84

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -5.4625

PM7_Electronigativity_ev 5.4625

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 3.354570685778527

OPENEYE_Name (2~{S})-2-[(2,4-dichlorobenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)N(C(=O)c2ccc(cc2Cl)Cl)Cc3cccc(c3)C(F)(F)F

Canonical_SMILES Clc1ccc(c(c1)Cl)C(=O)N([C@H](C(=O)O)Cc1ccccc1)Cc1cccc(c1)C(F)(F)F

InChI 1/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/f/h32H

InChI_3D 1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,8,9,10,5,11,21,12,22,14,15,16,17,13,18,23,19,20,24,32,33,29,30,31,25,26,27,28/E:(2,3)(5,6)(27,28,29)(32,33)/F:1,2,3,4,6,7,8,9,10,5,11,21,12,22,14,15,16,17,13,18,23,19,20,24,32,33,29,30,31,25,26,28,27/E:(2,3)(5,6)(27,28,29)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;s5;d6s7;s8d11;d9s11;s10d12;s12d13;s13;;s14;s15;s20s21;s16;s19s22s23;d19;d20;s20;s24;s24;s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.1166,5.3829,0;-1.006,6.7604,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2483,4.8866,0;-5.118,6.3881,0;-1.006,7.7605,0;-3.383,6.3906,0;.7291,7.7655,0;-.134,6.2604,0;0,2.0104,0;-3.3816,5.3854,0;-4.2513,6.897,0;-.1429,8.2655,0;.738,6.7604,0;-.134,4.5104,0;-2,3.0104,0;0,3.0104,0;-1.866,4.5104,0;-1,3.0104,0;-4.2527,7.897,0;-1,4.0104,0;.7321,4.0104,0;-2.5,3.8764,0;-2.5,2.1444,0;-5.2527,7.8956,0;-3.2527,7.8985,0;-4.2542,8.897,0;-.1473,9.2655,0;1.6055,6.263,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.5489,5.1316,0;-1.4386,6.5098,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2476,4.3866,0;-5.5521,6.6362,0;-1.4398,8.0092,0;-2.9496,6.6399,0;1.1606,8.0181,0;0,3.5104,0;.5,3.0104,0;-2.116,4.0774,0;-1.616,4.9434,0;-1,2.5104,0;-3,2.1444,0;

Duplicates DB03605

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03605.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03605.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03605.sdf

Formula	C₂₄H₁₈Cl₂F₃NO₃
MW	496.32
InChIKey	LAJJKGIZTCCOHY-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	6.3505
PSA	57.61
MR	119.721
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.10876
PM7_Total_Energy_ev	-6194.20791
PM7_Electronic_Energy_ev	-51694.59661
PM7_Dipole_Debye	3.6628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	411.84
PM7_COSMO_Volue_cubic_ang	543.84
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-5.4625
PM7_Electronigativity_ev	5.4625
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	3.354570685778527
OPENEYE_Name	(2~{S})-2-[(2,4-dichlorobenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)N(C(=O)c2ccc(cc2Cl)Cl)Cc3cccc(c3)C(F)(F)F
Canonical_SMILES	Clc1ccc(c(c1)Cl)C(=O)N([C@H](C(=O)O)Cc1ccccc1)Cc1cccc(c1)C(F)(F)F
InChI	1/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/f/h32H
InChI_3D	1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,8,9,10,5,11,21,12,22,14,15,16,17,13,18,23,19,20,24,32,33,29,30,31,25,26,27,28/E:(2,3)(5,6)(27,28,29)(32,33)/F:1,2,3,4,6,7,8,9,10,5,11,21,12,22,14,15,16,17,13,18,23,19,20,24,32,33,29,30,31,25,26,28,27/E:(2,3)(5,6)(27,28,29)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;s5;d6s7;s8d11;d9s11;s10d12;s12d13;s13;;s14;s15;s20s21;s16;s19s22s23;d19;d20;s20;s24;s24;s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.1166,5.3829,0;-1.006,6.7604,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2483,4.8866,0;-5.118,6.3881,0;-1.006,7.7605,0;-3.383,6.3906,0;.7291,7.7655,0;-.134,6.2604,0;0,2.0104,0;-3.3816,5.3854,0;-4.2513,6.897,0;-.1429,8.2655,0;.738,6.7604,0;-.134,4.5104,0;-2,3.0104,0;0,3.0104,0;-1.866,4.5104,0;-1,3.0104,0;-4.2527,7.897,0;-1,4.0104,0;.7321,4.0104,0;-2.5,3.8764,0;-2.5,2.1444,0;-5.2527,7.8956,0;-3.2527,7.8985,0;-4.2542,8.897,0;-.1473,9.2655,0;1.6055,6.263,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.5489,5.1316,0;-1.4386,6.5098,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2476,4.3866,0;-5.5521,6.6362,0;-1.4398,8.0092,0;-2.9496,6.6399,0;1.1606,8.0181,0;0,3.5104,0;.5,3.0104,0;-2.116,4.0774,0;-1.616,4.9434,0;-1,2.5104,0;-3,2.1444,0;
Duplicates	DB03605
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03605.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03605.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03605.sdf