CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00672 (736)

Formula C₁₀H₁₃ClN₂O₃S

MW 276.74

InChIKey RKWGIWYCVPQPMF-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.6005

PSA 83.65

MR 65.1594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.41738

PM7_Total_Energy_ev -3106.27506

PM7_Electronic_Energy_ev -19277.05049

PM7_Dipole_Debye 6.08496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 276.2

PM7_COSMO_Volue_cubic_ang 300.31

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 9.298

PM7_Global_Hardness_ev 4.649

PM7_Global_Softness_ev 0.21510002151000215

PM7_Chemical_Potential_ev -5.467

PM7_Electronigativity_ev 5.467

PM7_Back_Donation_Energy_ev -1.16225

PM7_Electrophilicity_ev 3.2144642933964294

OPENEYE_Name 1-(4-chlorophenyl)sulfonyl-3-propyl-urea

SMILES c1cc(ccc1S(=O)(=O)NC(=O)NCCC)Cl

Canonical_SMILES CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl

InChI 1/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)

AuxInfo 1/1/N:8,9,3,4,1,2,10,6,5,7,17,11,12,13,14,15,16/E:(3,4)(5,6)(15,16)/F:m/E:m/CRV:17.6/rA:30nCCCCCCCCCCNNOOOSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;s7s10;s7;d7;;;s5s12d14d15;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;-3.4641,-5,0;-2.5981,-4.5,0;-1.7321,-4,0;-.866,-3.5,0;0,-2,0;-1.7321,-2,0;-1,-1,0;1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,-4.567,0;-3.2141,-5.433,0;-3.8971,-5.25,0;-2.3481,-4.933,0;-2.8481,-4.067,0;-1.4821,-4.433,0;-1.9821,-3.567,0;-.433,-3.75,0;.433,-2.25,0;

Duplicates DB00672

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00672.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00672.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00672.sdf

Formula	C₁₀H₁₃ClN₂O₃S
MW	276.74
InChIKey	RKWGIWYCVPQPMF-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.6005
PSA	83.65
MR	65.1594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.41738
PM7_Total_Energy_ev	-3106.27506
PM7_Electronic_Energy_ev	-19277.05049
PM7_Dipole_Debye	6.08496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	276.2
PM7_COSMO_Volue_cubic_ang	300.31
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	9.298
PM7_Global_Hardness_ev	4.649
PM7_Global_Softness_ev	0.21510002151000215
PM7_Chemical_Potential_ev	-5.467
PM7_Electronigativity_ev	5.467
PM7_Back_Donation_Energy_ev	-1.16225
PM7_Electrophilicity_ev	3.2144642933964294
OPENEYE_Name	1-(4-chlorophenyl)sulfonyl-3-propyl-urea
SMILES	c1cc(ccc1S(=O)(=O)NC(=O)NCCC)Cl
Canonical_SMILES	CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
InChI	1/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
AuxInfo	1/1/N:8,9,3,4,1,2,10,6,5,7,17,11,12,13,14,15,16/E:(3,4)(5,6)(15,16)/F:m/E:m/CRV:17.6/rA:30nCCCCCCCCCCNNOOOSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;s7s10;s7;d7;;;s5s12d14d15;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;-3.4641,-5,0;-2.5981,-4.5,0;-1.7321,-4,0;-.866,-3.5,0;0,-2,0;-1.7321,-2,0;-1,-1,0;1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,-4.567,0;-3.2141,-5.433,0;-3.8971,-5.25,0;-2.3481,-4.933,0;-2.8481,-4.067,0;-1.4821,-4.433,0;-1.9821,-3.567,0;-.433,-3.75,0;.433,-2.25,0;
Duplicates	DB00672
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00672.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00672.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00672.sdf