CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31658_p0 (9645)

Formula C₁₁H₁₄ClN₃O₃S

MW 303.76

InChIKey HNSCCNJWTJUGNQ-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.1392

PSA 86.89

MR 74.6634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.40346

PM7_Total_Energy_ev -3427.48913

PM7_Electronic_Energy_ev -22360.37857

PM7_Dipole_Debye 6.8647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 299.74

PM7_COSMO_Volue_cubic_ang 325.05

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.945712359818659

OPENEYE_Name 1-(4-chlorophenyl)sulfonyl-3-pyrrolidin-1-yl-urea

SMILES c1cc(ccc1S(=O)(=O)NC(=O)NN2CCCC2)Cl

Canonical_SMILES O=C(NS(=O)(=O)c1ccc(cc1)Cl)NN1CCCC1

InChI 1/C11H14ClN3O3S/c12-9-3-5-10(6-4-9)19(17,18)14-11(16)13-15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H2,13,14,16)/f/h13-14H

InChI_3D 1S/C11H14ClN3O3S/c12-9-3-5-10(6-4-9)19(17,18)14-11(16)13-15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H2,13,14,16)

AuxInfo 1/1/N:8,9,3,4,1,2,10,11,6,5,7,19,13,14,12,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(17,18)/F:m/E:m/CRV:19.6/rA:33nCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10s11;s7s12;s7;d7;;;s5s14d16d17;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;/rC:3.0891,6.0466,0;3.9589,4.5454,0;3.9589,6.5505,0;4.8286,5.0493,0;3.0935,5.0466,0;4.833,6.0544,0;1.3645,3.0439,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.4993,2.5426,0;1.363,4.0439,0;2.2313,2.5452,0;2.7296,3.68,0;1.7269,5.4105,0;2.2283,4.5452,0;5.6983,6.5558,0;2.6553,6.2953,0;3.9589,4.0454,0;3.9566,7.0505,0;5.2613,4.7987,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0659,2.7919,0;.9296,4.2933,0;

Duplicates ChEBI31658_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p0.sdf

Formula	C₁₁H₁₄ClN₃O₃S
MW	303.76
InChIKey	HNSCCNJWTJUGNQ-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.1392
PSA	86.89
MR	74.6634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.40346
PM7_Total_Energy_ev	-3427.48913
PM7_Electronic_Energy_ev	-22360.37857
PM7_Dipole_Debye	6.8647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	299.74
PM7_COSMO_Volue_cubic_ang	325.05
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.945712359818659
OPENEYE_Name	1-(4-chlorophenyl)sulfonyl-3-pyrrolidin-1-yl-urea
SMILES	c1cc(ccc1S(=O)(=O)NC(=O)NN2CCCC2)Cl
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc(cc1)Cl)NN1CCCC1
InChI	1/C11H14ClN3O3S/c12-9-3-5-10(6-4-9)19(17,18)14-11(16)13-15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H2,13,14,16)/f/h13-14H
InChI_3D	1S/C11H14ClN3O3S/c12-9-3-5-10(6-4-9)19(17,18)14-11(16)13-15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H2,13,14,16)
AuxInfo	1/1/N:8,9,3,4,1,2,10,11,6,5,7,19,13,14,12,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(17,18)/F:m/E:m/CRV:19.6/rA:33nCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10s11;s7s12;s7;d7;;;s5s14d16d17;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;/rC:3.0891,6.0466,0;3.9589,4.5454,0;3.9589,6.5505,0;4.8286,5.0493,0;3.0935,5.0466,0;4.833,6.0544,0;1.3645,3.0439,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.4993,2.5426,0;1.363,4.0439,0;2.2313,2.5452,0;2.7296,3.68,0;1.7269,5.4105,0;2.2283,4.5452,0;5.6983,6.5558,0;2.6553,6.2953,0;3.9589,4.0454,0;3.9566,7.0505,0;5.2613,4.7987,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0659,2.7919,0;.9296,4.2933,0;
Duplicates	ChEBI31658_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p0.sdf