CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193531_p0_t0 (106862)

Formula C₁₄H₂₀N₂O₆S

MW 344.38

InChIKey ANENSCQHZZFBIG-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 3.3665

PSA 139.82

MR 87.245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.15593

PM7_Total_Energy_ev -4309.43632

PM7_Electronic_Energy_ev -29376.58925

PM7_Dipole_Debye 1.04617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 367.31

PM7_COSMO_Volue_cubic_ang 392.49

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 3.2667991675649777

OPENEYE_Name (~{E},1~{Z})-~{N}-(4-aminobutyl)-3-(3-methoxy-4-sulfooxy-phenyl)prop-2-enimidic acid

SMILES c1cc(c(cc1C=CC(=NCCCCN)O)OC)OS(=O)(=O)O

Canonical_SMILES NCCCC/N=C(/C=C/c1ccc(c(c1)OC)OS(=O)(=O)O)O

InChI 1/C14H20N2O6S/c1-21-13-10-11(4-6-12(13)22-23(18,19)20)5-7-14(17)16-9-3-2-8-15/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)(H,18,19,20)/f/h17-18H

InChI_3D 1S/C14H20N2O6S/c1-21-13-10-11(4-6-12(13)22-23(18,19)20)5-7-14(17)16-9-3-2-8-15/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)(H,18,19,20)/b7-5+

AuxInfo 1/1/N:10,12,11,1,7,2,8,14,13,3,4,5,6,9,16,15,19,17,18,20,21,22,23/E:(18,19,20)/F:10,12,11,1,7,2,8,14,13,3,4,5,6,9,16,15,19,20,17,18,21,22,23/E:(19,20)/CRV:23.6/rA:43nCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;w9s13;s14;;;s9;;s6s10;s5;d17d18s20s22;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;5.194,-2.0088,0;6.0593,-2.51,0;4.3287,-1.5075,0;6.9246,-3.0113,0;3.4634,-1.0063,0;7.7899,-3.5125,0;-2.7476,1.0061,0;-3.7527,2.7352,0;4.3316,.4925,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.9434,-2.4414,0;5.4446,-1.5761,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.0781,-1.9402,0;4.5793,-1.0749,0;6.674,-3.4439,0;7.1752,-2.5786,0;7.7892,-4.0125,0;8.2233,-3.2632,0;4.7642,.2418,0;-4.1132,.8681,0;

Duplicates ChEBI193531_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p0_t0.sdf

Formula	C₁₄H₂₀N₂O₆S
MW	344.38
InChIKey	ANENSCQHZZFBIG-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	3.3665
PSA	139.82
MR	87.245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.15593
PM7_Total_Energy_ev	-4309.43632
PM7_Electronic_Energy_ev	-29376.58925
PM7_Dipole_Debye	1.04617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	367.31
PM7_COSMO_Volue_cubic_ang	392.49
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	3.2667991675649777
OPENEYE_Name	(~{E},1~{Z})-~{N}-(4-aminobutyl)-3-(3-methoxy-4-sulfooxy-phenyl)prop-2-enimidic acid
SMILES	c1cc(c(cc1C=CC(=NCCCCN)O)OC)OS(=O)(=O)O
Canonical_SMILES	NCCCC/N=C(/C=C/c1ccc(c(c1)OC)OS(=O)(=O)O)O
InChI	1/C14H20N2O6S/c1-21-13-10-11(4-6-12(13)22-23(18,19)20)5-7-14(17)16-9-3-2-8-15/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)(H,18,19,20)/f/h17-18H
InChI_3D	1S/C14H20N2O6S/c1-21-13-10-11(4-6-12(13)22-23(18,19)20)5-7-14(17)16-9-3-2-8-15/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)(H,18,19,20)/b7-5+
AuxInfo	1/1/N:10,12,11,1,7,2,8,14,13,3,4,5,6,9,16,15,19,17,18,20,21,22,23/E:(18,19,20)/F:10,12,11,1,7,2,8,14,13,3,4,5,6,9,16,15,19,20,17,18,21,22,23/E:(19,20)/CRV:23.6/rA:43nCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;w9s13;s14;;;s9;;s6s10;s5;d17d18s20s22;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;5.194,-2.0088,0;6.0593,-2.51,0;4.3287,-1.5075,0;6.9246,-3.0113,0;3.4634,-1.0063,0;7.7899,-3.5125,0;-2.7476,1.0061,0;-3.7527,2.7352,0;4.3316,.4925,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.9434,-2.4414,0;5.4446,-1.5761,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.0781,-1.9402,0;4.5793,-1.0749,0;6.674,-3.4439,0;7.1752,-2.5786,0;7.7892,-4.0125,0;8.2233,-3.2632,0;4.7642,.2418,0;-4.1132,.8681,0;
Duplicates	ChEBI193531_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p0_t0.sdf