CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193876_s0 (107202)

Formula C₁₀H₁₃ClN₂O₄S

MW 292.74

InChIKey CRTPSTLXICFKCU-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 2.5713

PSA 103.88

MR 66.3212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.44499

PM7_Total_Energy_ev -3401.60147

PM7_Electronic_Energy_ev -21274.04951

PM7_Dipole_Debye 5.9191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.136

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 286.39

PM7_COSMO_Volue_cubic_ang 313.45

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 10.136

PM7_Energy_Gap_ev 9.3

PM7_Global_Hardness_ev 4.65

PM7_Global_Softness_ev 0.21505376344086022

PM7_Chemical_Potential_ev -5.486

PM7_Electronigativity_ev 5.486

PM7_Back_Donation_Energy_ev -1.1625

PM7_Electrophilicity_ev 3.236150107526882

OPENEYE_Name 1-(4-chlorophenyl)sulfonyl-3-[(2~{S})-2-hydroxypropyl]urea

SMILES c1cc(ccc1S(=O)(=O)NC(=O)NCC(C)O)Cl

Canonical_SMILES C[C@@H](CNC(=O)NS(=O)(=O)c1ccc(cc1)Cl)O

InChI 1/C10H13ClN2O4S/c1-7(14)6-12-10(15)13-18(16,17)9-4-2-8(11)3-5-9/h2-5,7,14H,6H2,1H3,(H2,12,13,15)/f/h12-13H

InChI_3D 1S/C10H13ClN2O4S/c1-7(14)6-12-10(15)13-18(16,17)9-4-2-8(11)3-5-9/h2-5,7,14H,6H2,1H3,(H2,12,13,15)/t7-/m0/s1

AuxInfo 1/1/N:8,3,4,1,2,9,10,6,5,7,18,11,12,16,13,14,15,17/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:31cCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8s9;s7s9;s7;d7;;;s10;s5s12d14d15;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s12;s16;/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;-1.7321,-4,0;-2.5981,-4.5,0;-.866,-3.5,0;0,-2,0;-1.7321,-2,0;-1,-1,0;1,-1,0;-2.0981,-5.366,0;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;-1.4821,-4.433,0;-1.9821,-3.567,0;-2.8481,-4.067,0;-.433,-3.75,0;.433,-2.25,0;-2.3481,-5.799,0;

Duplicates ChEBI193876_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193876_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193876_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193876_s0.sdf

Formula	C₁₀H₁₃ClN₂O₄S
MW	292.74
InChIKey	CRTPSTLXICFKCU-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	2.5713
PSA	103.88
MR	66.3212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.44499
PM7_Total_Energy_ev	-3401.60147
PM7_Electronic_Energy_ev	-21274.04951
PM7_Dipole_Debye	5.9191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.136
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	286.39
PM7_COSMO_Volue_cubic_ang	313.45
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	10.136
PM7_Energy_Gap_ev	9.3
PM7_Global_Hardness_ev	4.65
PM7_Global_Softness_ev	0.21505376344086022
PM7_Chemical_Potential_ev	-5.486
PM7_Electronigativity_ev	5.486
PM7_Back_Donation_Energy_ev	-1.1625
PM7_Electrophilicity_ev	3.236150107526882
OPENEYE_Name	1-(4-chlorophenyl)sulfonyl-3-[(2~{S})-2-hydroxypropyl]urea
SMILES	c1cc(ccc1S(=O)(=O)NC(=O)NCC(C)O)Cl
Canonical_SMILES	C[C@@H](CNC(=O)NS(=O)(=O)c1ccc(cc1)Cl)O
InChI	1/C10H13ClN2O4S/c1-7(14)6-12-10(15)13-18(16,17)9-4-2-8(11)3-5-9/h2-5,7,14H,6H2,1H3,(H2,12,13,15)/f/h12-13H
InChI_3D	1S/C10H13ClN2O4S/c1-7(14)6-12-10(15)13-18(16,17)9-4-2-8(11)3-5-9/h2-5,7,14H,6H2,1H3,(H2,12,13,15)/t7-/m0/s1
AuxInfo	1/1/N:8,3,4,1,2,9,10,6,5,7,18,11,12,16,13,14,15,17/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:31cCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8s9;s7s9;s7;d7;;;s10;s5s12d14d15;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s12;s16;/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;-1.7321,-4,0;-2.5981,-4.5,0;-.866,-3.5,0;0,-2,0;-1.7321,-2,0;-1,-1,0;1,-1,0;-2.0981,-5.366,0;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;-1.4821,-4.433,0;-1.9821,-3.567,0;-2.8481,-4.067,0;-.433,-3.75,0;.433,-2.25,0;-2.3481,-5.799,0;
Duplicates	ChEBI193876_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193876_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193876_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193876_s0.sdf