CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31658_p7 (9646)

Formula C₁₁H₁₅ClN₃O₃S

MW 304.77

InChIKey HNSCCNJWTJUGNQ-MNKKLKSANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.3534

PSA 88.09

MR 75.6261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.35989

PM7_Total_Energy_ev -3434.25421

PM7_Electronic_Energy_ev -22762.71649

PM7_Dipole_Debye 19.50028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.409

PM7_LUMO_Energy_ev -5.187

PM7_COSMO_Area_square_ang 301.4

PM7_COSMO_Volue_cubic_ang 328.75

PM7_Electron_Affinity_ev 5.187

PM7_Ionization_Energy_ev 12.409

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -8.798

PM7_Electronigativity_ev 8.798

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 10.717918028247023

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

SMILES c1cc(ccc1S(=O)(=O)NC(=O)N[NH+]2CCCC2)Cl

Canonical_SMILES O=C(N[NH+]1CCCC1)NS(=O)(=O)c1ccc(cc1)Cl

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)/p+1/fC11H15ClN3O3S/h13-15H/q+1

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)/p+1

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:34nCCCCCCCCCCCN+NNOOOSClHHHHHHHHHHHHHHH/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;s12;/rC:-1.0958,7.1772,0;.5555,6.6446,0;-.7872,8.1339,0;.864,7.6013,0;-.4229,6.4374,0;.1942,8.3508,0;-.366,3.7923,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.673,2.8406,0;-1.0368,4.534,0;.6117,4.0023,0;.2219,5.1787,0;-1.6816,5.7927,0;-.7298,5.4857,0;.5012,9.3025,0;-1.5845,7.0715,0;.8903,6.2733,0;-1.1237,8.5037,0;1.3532,7.7049,0;.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;-1.1618,2.7355,0;-1.5256,4.429,0;.835,1.9145,0;

Duplicates ChEBI31658_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p7.sdf

Formula	C₁₁H₁₅ClN₃O₃S
MW	304.77
InChIKey	HNSCCNJWTJUGNQ-MNKKLKSANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.3534
PSA	88.09
MR	75.6261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.35989
PM7_Total_Energy_ev	-3434.25421
PM7_Electronic_Energy_ev	-22762.71649
PM7_Dipole_Debye	19.50028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.409
PM7_LUMO_Energy_ev	-5.187
PM7_COSMO_Area_square_ang	301.4
PM7_COSMO_Volue_cubic_ang	328.75
PM7_Electron_Affinity_ev	5.187
PM7_Ionization_Energy_ev	12.409
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-8.798
PM7_Electronigativity_ev	8.798
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	10.717918028247023
OPENEYE_Name	1-(4-chlorophenyl)sulfonyl-3-pyrrolidin-1-ium-1-yl-urea
SMILES	c1cc(ccc1S(=O)(=O)NC(=O)N[NH+]2CCCC2)Cl
Canonical_SMILES	O=C(N[NH+]1CCCC1)NS(=O)(=O)c1ccc(cc1)Cl
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)/p+1/fC11H15ClN3O3S/h13-15H/q+1
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)/p+1
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:34nCCCCCCCCCCCN+NNOOOSClHHHHHHHHHHHHHHH/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;s12;/rC:-1.0958,7.1772,0;.5555,6.6446,0;-.7872,8.1339,0;.864,7.6013,0;-.4229,6.4374,0;.1942,8.3508,0;-.366,3.7923,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.673,2.8406,0;-1.0368,4.534,0;.6117,4.0023,0;.2219,5.1787,0;-1.6816,5.7927,0;-.7298,5.4857,0;.5012,9.3025,0;-1.5845,7.0715,0;.8903,6.2733,0;-1.1237,8.5037,0;1.3532,7.7049,0;.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;-1.1618,2.7355,0;-1.5256,4.429,0;.835,1.9145,0;
Duplicates	ChEBI31658_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31658_p7.sdf