CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9673 (4444)

Formula C₁₄H₁₆ClN₅O₅S

MW 401.82

InChIKey XOPFESVZMSQIKC-CMLSCEPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.8613

PSA 140.78

MR 92.6914

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.35904

PM7_Total_Energy_ev -4785.88787

PM7_Electronic_Energy_ev -37115.13901

PM7_Dipole_Debye 7.42713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 359.67

PM7_COSMO_Volue_cubic_ang 422.55

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 2.9667803545943574

OPENEYE_Name 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

SMILES c1ccc(c(c1)OCCCl)S(=O)(=O)NC(=O)Nc2nc(nc(n2)OC)C

Canonical_SMILES ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC

InChI 1/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)/f/h18,20H

InChI_3D 1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)

AuxInfo 1/1/N:11,12,1,2,3,4,14,13,7,5,6,8,10,9,26,15,16,18,17,19,20,21,22,24,23,25/E:(22,23)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCNNNNNOOOOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;;s13;d7s8;s7d9;d8s9;s8s10;s10;d10;;;s5s13;s9s12;s6s19d21d22;s14;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;/rC:-3.4716,-6.0079,0;-3.4745,-5.0079,0;-2.607,-6.5104,0;-2.604,-4.5053,0;-1.7365,-6.0078,0;-1.7306,-5.0027,0;;.8675,-1.5027,0;1.735,0,0;.0015,-3.0027,0;-.8675,.4974,0;2.6054,1.4974,0;-.8749,-7.5104,0;-.8779,-8.5104,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;.0015,-4.0027,0;-.8646,-2.5027,0;-1.3646,-3.6367,0;-.3646,-5.3687,0;-.872,-6.5104,0;2.6025,.4974,0;-.8646,-4.5027,0;-.8808,-9.5104,0;-3.9046,-6.2579,0;-3.9079,-4.7585,0;-2.6078,-7.0104,0;-2.6055,-4.0053,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6188,.9312,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.3749,-7.5119,0;-1.3749,-7.5089,0;-.3779,-8.5118,0;-1.3779,-8.5089,0;1.3005,-2.7527,0;.4345,-4.2527,0;

Duplicates ChEBI9673

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9673.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9673.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9673.sdf

Formula	C₁₄H₁₆ClN₅O₅S
MW	401.82
InChIKey	XOPFESVZMSQIKC-CMLSCEPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.8613
PSA	140.78
MR	92.6914
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.35904
PM7_Total_Energy_ev	-4785.88787
PM7_Electronic_Energy_ev	-37115.13901
PM7_Dipole_Debye	7.42713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	359.67
PM7_COSMO_Volue_cubic_ang	422.55
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	2.9667803545943574
OPENEYE_Name	1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILES	c1ccc(c(c1)OCCCl)S(=O)(=O)NC(=O)Nc2nc(nc(n2)OC)C
Canonical_SMILES	ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC
InChI	1/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)/f/h18,20H
InChI_3D	1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
AuxInfo	1/1/N:11,12,1,2,3,4,14,13,7,5,6,8,10,9,26,15,16,18,17,19,20,21,22,24,23,25/E:(22,23)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCNNNNNOOOOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;;s13;d7s8;s7d9;d8s9;s8s10;s10;d10;;;s5s13;s9s12;s6s19d21d22;s14;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;/rC:-3.4716,-6.0079,0;-3.4745,-5.0079,0;-2.607,-6.5104,0;-2.604,-4.5053,0;-1.7365,-6.0078,0;-1.7306,-5.0027,0;;.8675,-1.5027,0;1.735,0,0;.0015,-3.0027,0;-.8675,.4974,0;2.6054,1.4974,0;-.8749,-7.5104,0;-.8779,-8.5104,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;.0015,-4.0027,0;-.8646,-2.5027,0;-1.3646,-3.6367,0;-.3646,-5.3687,0;-.872,-6.5104,0;2.6025,.4974,0;-.8646,-4.5027,0;-.8808,-9.5104,0;-3.9046,-6.2579,0;-3.9079,-4.7585,0;-2.6078,-7.0104,0;-2.6055,-4.0053,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6188,.9312,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.3749,-7.5119,0;-1.3749,-7.5089,0;-.3779,-8.5118,0;-1.3779,-8.5089,0;1.3005,-2.7527,0;.4345,-4.2527,0;
Duplicates	ChEBI9673
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9673.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9673.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9673.sdf