CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03388 (3674)

Formula C₂₁H₁₇Cl₂NO₃S

MW 434.34

InChIKey UKNZREOUDLFUFF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

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 5.71

logP 6.4753

PSA 85.85

MR 115.464

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.37052

PM7_Total_Energy_ev -4591.59547

PM7_Electronic_Energy_ev -38307.78119

PM7_Dipole_Debye 4.88624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 379.67

PM7_COSMO_Volue_cubic_ang 480.73

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 3.5521865121530083

OPENEYE_Name 3-[(2,4-dichlorobenzoyl)-isopropyl-amino]-5-phenyl-thiophene-2-carboxylic acid

SMILES c1ccc(cc1)c2cc(c(s2)C(=O)O)N(C(=O)c3ccc(cc3Cl)Cl)C(C)C

Canonical_SMILES Clc1ccc(c(c1)Cl)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C

InChI 1/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)

AuxInfo 1/1/N:19,20,1,2,3,4,5,7,6,9,8,21,10,13,11,14,12,15,16,17,18,27,28,22,23,24,25,26/E:(1,2)(4,5)(6,7)(26,27)/F:19,20,1,2,3,4,5,7,6,9,8,21,10,13,11,14,12,15,16,17,18,27,28,22,23,25,24,26/E:(1,2)(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOSClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6;s8;s7d9;s9d11;d8s10;d12;s11;s16;;;s19s20;s12s17s21;d17;d18;s18;s15s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s25;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;4.6094,-2.0166,0;5.1962,-2.8263,0;;3.7942,-3.8486,0;-1.2577,1.2604,0;3.6099,-2.1234,0;1.0015,0,0;4.7937,-3.7418,0;3.1972,-3.04,0;-.3065,.9518,0;1.3133,.9518,0;2.583,-.7064,0;2.9784,1.4902,0;2.0935,-2.1306,0;.2674,-1.3149,0;1.1805,-1.7228,0;1.5883,-.8097,0;2.9908,.2067,0;3.7206,.8201,0;3.1877,2.4681,0;.5008,1.5426,0;5.3841,-4.5489,0;2.2029,-3.1462,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;4.8126,-1.5598,0;5.6934,-2.7732,0;-.2944,-.4041,0;3.593,-4.3063,0;1.8896,-2.5871,0;2.2974,-1.6741,0;2.5501,-2.3345,0;.4713,-.8584,0;.0635,-1.7715,0;-.1891,-1.111,0;.9766,-2.1793,0;3.6634,2.6219,0;

Duplicates DB03388

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03388.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03388.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03388.sdf

Formula	C₂₁H₁₇Cl₂NO₃S
MW	434.34
InChIKey	UKNZREOUDLFUFF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
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	5.71
logP	6.4753
PSA	85.85
MR	115.464
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.37052
PM7_Total_Energy_ev	-4591.59547
PM7_Electronic_Energy_ev	-38307.78119
PM7_Dipole_Debye	4.88624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	379.67
PM7_COSMO_Volue_cubic_ang	480.73
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	3.5521865121530083
OPENEYE_Name	3-[(2,4-dichlorobenzoyl)-isopropyl-amino]-5-phenyl-thiophene-2-carboxylic acid
SMILES	c1ccc(cc1)c2cc(c(s2)C(=O)O)N(C(=O)c3ccc(cc3Cl)Cl)C(C)C
Canonical_SMILES	Clc1ccc(c(c1)Cl)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C
InChI	1/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
AuxInfo	1/1/N:19,20,1,2,3,4,5,7,6,9,8,21,10,13,11,14,12,15,16,17,18,27,28,22,23,24,25,26/E:(1,2)(4,5)(6,7)(26,27)/F:19,20,1,2,3,4,5,7,6,9,8,21,10,13,11,14,12,15,16,17,18,27,28,22,23,25,24,26/E:(1,2)(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOSClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6;s8;s7d9;s9d11;d8s10;d12;s11;s16;;;s19s20;s12s17s21;d17;d18;s18;s15s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s25;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;4.6094,-2.0166,0;5.1962,-2.8263,0;;3.7942,-3.8486,0;-1.2577,1.2604,0;3.6099,-2.1234,0;1.0015,0,0;4.7937,-3.7418,0;3.1972,-3.04,0;-.3065,.9518,0;1.3133,.9518,0;2.583,-.7064,0;2.9784,1.4902,0;2.0935,-2.1306,0;.2674,-1.3149,0;1.1805,-1.7228,0;1.5883,-.8097,0;2.9908,.2067,0;3.7206,.8201,0;3.1877,2.4681,0;.5008,1.5426,0;5.3841,-4.5489,0;2.2029,-3.1462,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;4.8126,-1.5598,0;5.6934,-2.7732,0;-.2944,-.4041,0;3.593,-4.3063,0;1.8896,-2.5871,0;2.2974,-1.6741,0;2.5501,-2.3345,0;.4713,-.8584,0;.0635,-1.7715,0;-.1891,-1.111,0;.9766,-2.1793,0;3.6634,2.6219,0;
Duplicates	DB03388
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03388.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03388.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03388.sdf