CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12574 (10346)

Formula C₁₅H₁₂Cl₂N₂O₄S

MW 387.24

InChIKey VAMFSFIPDOODFH-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.9834

PSA 92.88

MR 91.1174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.55519

PM7_Total_Energy_ev -4268.39691

PM7_Electronic_Energy_ev -29561.43367

PM7_Dipole_Debye 3.33343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 352.39

PM7_COSMO_Volue_cubic_ang 388.33

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 3.134461297798378

OPENEYE_Name 1-(3,4-dichlorophenyl)-3-(2,3-dihydrobenzofuran-5-ylsulfonyl)urea

SMILES c1cc(c(cc1NC(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)Cl)Cl

Canonical_SMILES O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)Nc1ccc(c(c1)Cl)Cl

InChI 1/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)

AuxInfo 1/1/N:1,3,4,2,14,15,5,6,7,8,10,11,12,9,13,23,24,16,17,18,19,20,21,22/E:(21,22)/F:m/E:m/CRV:24.6/rA:36nCCCCCCCCCCCCCCCNNOOOOSClClHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d7;s3d5;s4;s6d11;;s7;s14;s8s13;s13;d13;;;s9s15;s10s17d19d20;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;/rC:-1.727,-4.0038,0;.868,1.5138,0;0,1.0058,0;-1.7212,-5.0038,0;.868,-.4978,0;-3.4621,-4.0089,0;1.736,-.0012,0;-2.593,-3.5038,0;1.736,1.0058,0;;-2.5902,-5.5089,0;-3.4651,-5.014,0;-1.7292,-2.0025,0;2.6938,-.3125,0;3.2858,.5023,0;-2.5945,-2.5038,0;-1.7306,-1.0025,0;-.8624,-2.5012,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.6938,1.3169,0;-.8653,-.5013,0;-2.5844,-6.5089,0;-4.3297,-5.5165,0;-1.2947,-3.7525,0;.868,2.0138,0;-.4337,1.2545,0;-1.2871,-5.2519,0;.8677,-.9978,0;-3.8951,-3.7588,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-3.0278,-2.2544,0;-2.164,-.7531,0;

Duplicates DB12574

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12574.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12574.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12574.sdf

Formula	C₁₅H₁₂Cl₂N₂O₄S
MW	387.24
InChIKey	VAMFSFIPDOODFH-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.9834
PSA	92.88
MR	91.1174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.55519
PM7_Total_Energy_ev	-4268.39691
PM7_Electronic_Energy_ev	-29561.43367
PM7_Dipole_Debye	3.33343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	352.39
PM7_COSMO_Volue_cubic_ang	388.33
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	3.134461297798378
OPENEYE_Name	1-(3,4-dichlorophenyl)-3-(2,3-dihydrobenzofuran-5-ylsulfonyl)urea
SMILES	c1cc(c(cc1NC(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)Cl)Cl
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)Nc1ccc(c(c1)Cl)Cl
InChI	1/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)
AuxInfo	1/1/N:1,3,4,2,14,15,5,6,7,8,10,11,12,9,13,23,24,16,17,18,19,20,21,22/E:(21,22)/F:m/E:m/CRV:24.6/rA:36nCCCCCCCCCCCCCCCNNOOOOSClClHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d7;s3d5;s4;s6d11;;s7;s14;s8s13;s13;d13;;;s9s15;s10s17d19d20;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;/rC:-1.727,-4.0038,0;.868,1.5138,0;0,1.0058,0;-1.7212,-5.0038,0;.868,-.4978,0;-3.4621,-4.0089,0;1.736,-.0012,0;-2.593,-3.5038,0;1.736,1.0058,0;;-2.5902,-5.5089,0;-3.4651,-5.014,0;-1.7292,-2.0025,0;2.6938,-.3125,0;3.2858,.5023,0;-2.5945,-2.5038,0;-1.7306,-1.0025,0;-.8624,-2.5012,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.6938,1.3169,0;-.8653,-.5013,0;-2.5844,-6.5089,0;-4.3297,-5.5165,0;-1.2947,-3.7525,0;.868,2.0138,0;-.4337,1.2545,0;-1.2871,-5.2519,0;.8677,-.9978,0;-3.8951,-3.7588,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-3.0278,-2.2544,0;-2.164,-.7531,0;
Duplicates	DB12574
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12574.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12574.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12574.sdf