CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02331 (2598)

Formula C₂₉H₂₁Cl₂NO₄S

MW 550.46

InChIKey YBULOUKTPCHXAL-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.75

logP 7.8064

PSA 98.99

MR 147.804

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.5598

PM7_Total_Energy_ev -5921.96323

PM7_Electronic_Energy_ev -54584.33245

PM7_Dipole_Debye 3.39578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 488.25

PM7_COSMO_Volue_cubic_ang 609.77

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 3.30600753920386

OPENEYE_Name (2~{S})-2-[[5-(benzofuran-2-yl)-2-thienyl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)N(C(=O)c2ccc(cc2Cl)Cl)Cc3ccc(s3)c4cc5ccccc5o4

Canonical_SMILES Clc1ccc(c(c1)Cl)C(=O)N([C@H](C(=O)O)Cc1ccccc1)Cc1ccc(s1)c1cc2c(o1)cccc2

InChI 1/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/f/h34H

InChI_3D 1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,8,9,6,10,11,13,7,12,27,14,15,28,18,16,20,24,17,21,29,19,22,23,25,26,36,37,30,31,32,34,33,35/E:(2,3)(6,7)(34,35)/F:1,3,4,2,5,8,9,6,10,11,13,7,12,27,14,15,28,18,16,20,24,17,21,29,19,22,23,25,26,36,37,30,31,34,32,33,35/E:(2,3)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;s12;;;d6s14;s7;d8s9;d10s16;s11d15;s15d17;d14;d12s22;d13;s17;;s18;s24;s26s27;s25s28s29;d25;d26;s19s22;s26;s23s24;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s34;/rC:6.9316,7.159,0;;6.1198,6.5749,0;7.8456,6.7532,0;0,1.0058,0;.868,-.4978,0;7.7233,-.561,0;6.2232,5.575,0;7.949,5.7534,0;.868,1.5138,0;7.826,-1.5557,0;4.8711,-.3084,0;5.8237,.0008,0;2.6938,-.3125,0;9.5525,-1.3824,0;1.736,-.0012,0;8.5393,.026,0;7.1382,5.1592,0;1.736,1.0058,0;8.7365,-1.9694,0;9.458,-.3817,0;3.2858,.5023,0;4.2858,.5024,0;5.8265,1.0024,0;8.3594,1.7667,0;6.3491,3.067,0;7.241,4.1645,0;6.6365,1.5887,0;7.3438,3.1698,0;7.4466,2.1751,0;9.1695,2.3531,0;5.9408,2.1542,0;2.6938,1.3169,0;5.7627,3.8771,0;4.8713,1.3135,0;8.8349,-2.9646,0;10.2698,.2023,0;6.8802,7.6563,0;-.4327,-.2506,0;5.6637,6.7798,0;8.2502,7.047,0;-.4337,1.2545,0;.8677,-.9978,0;7.2672,-.3561,0;5.8173,5.2831,0;8.406,5.5506,0;.868,2.0138,0;7.4201,-1.8477,0;4.7158,-.7836,0;6.2278,-.2937,0;2.8483,-.788,0;10.0077,-1.5893,0;6.7437,4.1131,0;7.7384,4.2159,0;6.3434,1.9937,0;6.9297,1.1837,0;7.8412,3.2212,0;5.2654,3.8257,0;

Duplicates DB02331

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02331.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02331.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02331.sdf

Formula	C₂₉H₂₁Cl₂NO₄S
MW	550.46
InChIKey	YBULOUKTPCHXAL-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.75
logP	7.8064
PSA	98.99
MR	147.804
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.5598
PM7_Total_Energy_ev	-5921.96323
PM7_Electronic_Energy_ev	-54584.33245
PM7_Dipole_Debye	3.39578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	488.25
PM7_COSMO_Volue_cubic_ang	609.77
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	3.30600753920386
OPENEYE_Name	(2~{S})-2-[[5-(benzofuran-2-yl)-2-thienyl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)N(C(=O)c2ccc(cc2Cl)Cl)Cc3ccc(s3)c4cc5ccccc5o4
Canonical_SMILES	Clc1ccc(c(c1)Cl)C(=O)N([C@H](C(=O)O)Cc1ccccc1)Cc1ccc(s1)c1cc2c(o1)cccc2
InChI	1/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/f/h34H
InChI_3D	1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,8,9,6,10,11,13,7,12,27,14,15,28,18,16,20,24,17,21,29,19,22,23,25,26,36,37,30,31,32,34,33,35/E:(2,3)(6,7)(34,35)/F:1,3,4,2,5,8,9,6,10,11,13,7,12,27,14,15,28,18,16,20,24,17,21,29,19,22,23,25,26,36,37,30,31,34,32,33,35/E:(2,3)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;s12;;;d6s14;s7;d8s9;d10s16;s11d15;s15d17;d14;d12s22;d13;s17;;s18;s24;s26s27;s25s28s29;d25;d26;s19s22;s26;s23s24;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s34;/rC:6.9316,7.159,0;;6.1198,6.5749,0;7.8456,6.7532,0;0,1.0058,0;.868,-.4978,0;7.7233,-.561,0;6.2232,5.575,0;7.949,5.7534,0;.868,1.5138,0;7.826,-1.5557,0;4.8711,-.3084,0;5.8237,.0008,0;2.6938,-.3125,0;9.5525,-1.3824,0;1.736,-.0012,0;8.5393,.026,0;7.1382,5.1592,0;1.736,1.0058,0;8.7365,-1.9694,0;9.458,-.3817,0;3.2858,.5023,0;4.2858,.5024,0;5.8265,1.0024,0;8.3594,1.7667,0;6.3491,3.067,0;7.241,4.1645,0;6.6365,1.5887,0;7.3438,3.1698,0;7.4466,2.1751,0;9.1695,2.3531,0;5.9408,2.1542,0;2.6938,1.3169,0;5.7627,3.8771,0;4.8713,1.3135,0;8.8349,-2.9646,0;10.2698,.2023,0;6.8802,7.6563,0;-.4327,-.2506,0;5.6637,6.7798,0;8.2502,7.047,0;-.4337,1.2545,0;.8677,-.9978,0;7.2672,-.3561,0;5.8173,5.2831,0;8.406,5.5506,0;.868,2.0138,0;7.4201,-1.8477,0;4.7158,-.7836,0;6.2278,-.2937,0;2.8483,-.788,0;10.0077,-1.5893,0;6.7437,4.1131,0;7.7384,4.2159,0;6.3434,1.9937,0;6.9297,1.1837,0;7.8412,3.2212,0;5.2654,3.8257,0;
Duplicates	DB02331
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02331.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02331.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02331.sdf