CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190051_p0 (104148)

Formula C₁₄H₂₂ClN₃O₅S

MW 379.86

InChIKey ZHMTXLHHLGRAPZ-YDDJAZEHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 3.1796

PSA 116.35

MR 92.9057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.89478

PM7_Total_Energy_ev -4495.40716

PM7_Electronic_Energy_ev -33216.00449

PM7_Dipole_Debye 2.51995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 379.74

PM7_COSMO_Volue_cubic_ang 427.96

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.1654318419675564

OPENEYE_Name [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxy-phenyl]sulfamic acid

SMILES c1c(c(cc(c1Cl)NS(=O)(=O)O)OC)C(=O)NCCN(CC)CC

Canonical_SMILES CCN(CCNC(=O)c1cc(Cl)c(cc1OC)NS(=O)(=O)O)CC

InChI 1/C14H22ClN3O5S/c1-4-18(5-2)7-6-16-14(19)10-8-11(15)12(9-13(10)23-3)17-24(20,21)22/h8-9,17H,4-7H2,1-3H3,(H,16,19)(H,20,21,22)/f/h16,20H

InChI_3D 1S/C14H22ClN3O5S/c1-4-18(5-2)7-6-16-14(19)10-8-11(15)12(9-13(10)23-3)17-24(20,21)22/h8-9,17H,4-7H2,1-3H3,(H,16,19)(H,20,21,22)

AuxInfo 1/1/N:8,9,10,11,12,13,14,1,2,3,6,4,5,7,24,16,15,17,18,19,20,21,22,23/E:(1,2)(4,5)(20,21,22)/F:8,9,10,11,12,13,14,1,2,3,6,4,5,7,24,16,15,17,18,21,19,20,22,23/E:(1,2)(4,5)(21,22)/CRV:24.6/rA:46nCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s8;s9;;s13;s4;s7s13;s11s12s14;d7;;;;s5s10;s15d19d20s21;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;7.5779,-.3872,0;5.8415,-3.3847,0;.866,-1.5,0;6.7112,-.886,0;5.843,-2.3847,0;4.1138,-.3822,0;4.9791,-.8835,0;-2.3856,2.3732,0;3.2485,.119,0;5.8444,-1.3847,0;2.3803,-1.3797,0;-2.7476,1.0061,0;-3.7527,2.7352,0;-4.1147,1.3681,0;0,-1,0;-3.2502,1.8707,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;7.8273,-.8206,0;7.3285,.0461,0;8.0113,-.1379,0;6.3415,-3.3854,0;5.3415,-3.384,0;5.8408,-3.8847,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;6.9605,-1.3194,0;6.4618,-.4526,0;5.343,-2.384,0;6.343,-2.3854,0;3.8632,-.8149,0;4.3645,.0504,0;4.7285,-1.3161,0;5.2297,-.4508,0;-2.3871,2.8732,0;3.2492,.619,0;-4.1132,.8681,0;

Duplicates ChEBI190051_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p0.sdf

Formula	C₁₄H₂₂ClN₃O₅S
MW	379.86
InChIKey	ZHMTXLHHLGRAPZ-YDDJAZEHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	3.1796
PSA	116.35
MR	92.9057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.89478
PM7_Total_Energy_ev	-4495.40716
PM7_Electronic_Energy_ev	-33216.00449
PM7_Dipole_Debye	2.51995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	379.74
PM7_COSMO_Volue_cubic_ang	427.96
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.1654318419675564
OPENEYE_Name	[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxy-phenyl]sulfamic acid
SMILES	c1c(c(cc(c1Cl)NS(=O)(=O)O)OC)C(=O)NCCN(CC)CC
Canonical_SMILES	CCN(CCNC(=O)c1cc(Cl)c(cc1OC)NS(=O)(=O)O)CC
InChI	1/C14H22ClN3O5S/c1-4-18(5-2)7-6-16-14(19)10-8-11(15)12(9-13(10)23-3)17-24(20,21)22/h8-9,17H,4-7H2,1-3H3,(H,16,19)(H,20,21,22)/f/h16,20H
InChI_3D	1S/C14H22ClN3O5S/c1-4-18(5-2)7-6-16-14(19)10-8-11(15)12(9-13(10)23-3)17-24(20,21)22/h8-9,17H,4-7H2,1-3H3,(H,16,19)(H,20,21,22)
AuxInfo	1/1/N:8,9,10,11,12,13,14,1,2,3,6,4,5,7,24,16,15,17,18,19,20,21,22,23/E:(1,2)(4,5)(20,21,22)/F:8,9,10,11,12,13,14,1,2,3,6,4,5,7,24,16,15,17,18,21,19,20,22,23/E:(1,2)(4,5)(21,22)/CRV:24.6/rA:46nCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s8;s9;;s13;s4;s7s13;s11s12s14;d7;;;;s5s10;s15d19d20s21;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;7.5779,-.3872,0;5.8415,-3.3847,0;.866,-1.5,0;6.7112,-.886,0;5.843,-2.3847,0;4.1138,-.3822,0;4.9791,-.8835,0;-2.3856,2.3732,0;3.2485,.119,0;5.8444,-1.3847,0;2.3803,-1.3797,0;-2.7476,1.0061,0;-3.7527,2.7352,0;-4.1147,1.3681,0;0,-1,0;-3.2502,1.8707,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;7.8273,-.8206,0;7.3285,.0461,0;8.0113,-.1379,0;6.3415,-3.3854,0;5.3415,-3.384,0;5.8408,-3.8847,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;6.9605,-1.3194,0;6.4618,-.4526,0;5.343,-2.384,0;6.343,-2.3854,0;3.8632,-.8149,0;4.3645,.0504,0;4.7285,-1.3161,0;5.2297,-.4508,0;-2.3871,2.8732,0;3.2492,.619,0;-4.1132,.8681,0;
Duplicates	ChEBI190051_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p0.sdf