CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190051_p7 (104149)

Formula C₁₄H₂₂ClN₃O₅S

MW 379.86

InChIKey ZHMTXLHHLGRAPZ-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

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 -0.06

logP 1.7625

PSA 117.55

MR 94.1634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.18042

PM7_Total_Energy_ev -4493.48156

PM7_Electronic_Energy_ev -33716.35597

PM7_Dipole_Debye 39.66821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.98

PM7_LUMO_Energy_ev -1.842

PM7_COSMO_Area_square_ang 371.04

PM7_COSMO_Volue_cubic_ang 425.92

PM7_Electron_Affinity_ev 1.842

PM7_Ionization_Energy_ev 7.98

PM7_Energy_Gap_ev 6.138

PM7_Global_Hardness_ev 3.069

PM7_Global_Softness_ev 0.3258390355164549

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -0.76725

PM7_Electrophilicity_ev 3.9292800586510266

OPENEYE_Name ~{N}-[2-chloro-4-[2-(diethylammonio)ethylcarbamoyl]-5-methoxy-phenyl]sulfamate

SMILES c1c(c(cc(c1Cl)NS(=O)(=O)[O-])OC)C(=O)NCC[NH+](CC)CC

Canonical_SMILES CC[NH+](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/h16,18H

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)/p+1

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:m/E:m/CRV:24.6/rA:46nCCCCCCCCCCCCCCNNN+OOOO-OSClHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;1.7328,-.0038,0;6.198,.7218,0;6.926,-2.0113,0;.866,-1.5,0;5.6967,-.1435,0;6.0607,-1.51,0;3.4648,-.0063,0;4.3301,-.5075,0;-2.3856,2.3732,0;2.5995,.495,0;5.1954,-1.0088,0;1.7313,-1.0038,0;-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;5.7653,.9724,0;6.6306,.4712,0;6.4486,1.1545,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.3587,-2.2619,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;6.1294,-.3941,0;5.2641,.1071,0;5.8101,-1.9427,0;6.3114,-1.0774,0;3.2142,-.4389,0;3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;-2.3871,2.8732,0;2.6003,.995,0;4.9448,-1.4414,0;

Duplicates ChEBI190051_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p7.sdf

Formula	C₁₄H₂₂ClN₃O₅S
MW	379.86
InChIKey	ZHMTXLHHLGRAPZ-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
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	-0.06
logP	1.7625
PSA	117.55
MR	94.1634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.18042
PM7_Total_Energy_ev	-4493.48156
PM7_Electronic_Energy_ev	-33716.35597
PM7_Dipole_Debye	39.66821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.98
PM7_LUMO_Energy_ev	-1.842
PM7_COSMO_Area_square_ang	371.04
PM7_COSMO_Volue_cubic_ang	425.92
PM7_Electron_Affinity_ev	1.842
PM7_Ionization_Energy_ev	7.98
PM7_Energy_Gap_ev	6.138
PM7_Global_Hardness_ev	3.069
PM7_Global_Softness_ev	0.3258390355164549
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-0.76725
PM7_Electrophilicity_ev	3.9292800586510266
OPENEYE_Name	~{N}-[2-chloro-4-[2-(diethylammonio)ethylcarbamoyl]-5-methoxy-phenyl]sulfamate
SMILES	c1c(c(cc(c1Cl)NS(=O)(=O)[O-])OC)C(=O)NCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](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/h16,18H
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)/p+1
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:m/E:m/CRV:24.6/rA:46nCCCCCCCCCCCCCCNNN+OOOO-OSClHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;1.7328,-.0038,0;6.198,.7218,0;6.926,-2.0113,0;.866,-1.5,0;5.6967,-.1435,0;6.0607,-1.51,0;3.4648,-.0063,0;4.3301,-.5075,0;-2.3856,2.3732,0;2.5995,.495,0;5.1954,-1.0088,0;1.7313,-1.0038,0;-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;5.7653,.9724,0;6.6306,.4712,0;6.4486,1.1545,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.3587,-2.2619,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;6.1294,-.3941,0;5.2641,.1071,0;5.8101,-1.9427,0;6.3114,-1.0774,0;3.2142,-.4389,0;3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;-2.3871,2.8732,0;2.6003,.995,0;4.9448,-1.4414,0;
Duplicates	ChEBI190051_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190051_p7.sdf