CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183882_s0_p0 (98630)

Formula C₉H₁₉NO₄S

MW 237.31

InChIKey INEWUCPYEUEQTN-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 1.6291

PSA 95.01

MR 57.7623

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.38075

PM7_Total_Energy_ev -2906.78487

PM7_Electronic_Energy_ev -18166.64843

PM7_Dipole_Debye 2.32238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev 0.507

PM7_COSMO_Area_square_ang 255.78

PM7_COSMO_Volue_cubic_ang 281.06

PM7_Electron_Affinity_ev -0.507

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 9.422

PM7_Global_Hardness_ev 4.711

PM7_Global_Softness_ev 0.21226915729144555

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -1.17775

PM7_Electrophilicity_ev 1.8757817873063043

OPENEYE_Name (2~{S})-3-(cyclohexylamino)-2-hydroxy-propane-1-sulfonic acid

SMILES C1CCC(CC1)NCC(CS(=O)(=O)O)O

Canonical_SMILES O[C@H](CS(=O)(=O)O)CNC1CCCCC1

InChI 1/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,13,11,12,14,15/E:(2,3)(4,5)(12,13,14)/F:1,2,3,4,5,7,8,6,9,10,13,14,11,12,15/E:(2,3)(4,5)(13,14)/CRV:15.6/rA:34cCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s7s8;s6s7;;;s9;;s8d11d12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-.107,6.1699,0;-.4472,5.2295,0;-1.1275,3.3488,0;1.1735,6.77,0;-.7072,7.4504,0;.4932,4.8893,0;.5733,8.0506,0;.2332,7.1102,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.2575,4.4592,0;-.3172,4.119,0;.3632,5.9998,0;-.5772,6.3399,0;-.9174,5.3996,0;-1.6197,3.261,0;.581,4.3971,0;1.0656,8.1384,0;

Duplicates ChEBI183882_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p0.sdf

Formula	C₉H₁₉NO₄S
MW	237.31
InChIKey	INEWUCPYEUEQTN-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	1.6291
PSA	95.01
MR	57.7623
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.38075
PM7_Total_Energy_ev	-2906.78487
PM7_Electronic_Energy_ev	-18166.64843
PM7_Dipole_Debye	2.32238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	0.507
PM7_COSMO_Area_square_ang	255.78
PM7_COSMO_Volue_cubic_ang	281.06
PM7_Electron_Affinity_ev	-0.507
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	9.422
PM7_Global_Hardness_ev	4.711
PM7_Global_Softness_ev	0.21226915729144555
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-1.17775
PM7_Electrophilicity_ev	1.8757817873063043
OPENEYE_Name	(2~{S})-3-(cyclohexylamino)-2-hydroxy-propane-1-sulfonic acid
SMILES	C1CCC(CC1)NCC(CS(=O)(=O)O)O
Canonical_SMILES	O[C@H](CS(=O)(=O)O)CNC1CCCCC1
InChI	1/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,13,11,12,14,15/E:(2,3)(4,5)(12,13,14)/F:1,2,3,4,5,7,8,6,9,10,13,14,11,12,15/E:(2,3)(4,5)(13,14)/CRV:15.6/rA:34cCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s7s8;s6s7;;;s9;;s8d11d12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-.107,6.1699,0;-.4472,5.2295,0;-1.1275,3.3488,0;1.1735,6.77,0;-.7072,7.4504,0;.4932,4.8893,0;.5733,8.0506,0;.2332,7.1102,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.2575,4.4592,0;-.3172,4.119,0;.3632,5.9998,0;-.5772,6.3399,0;-.9174,5.3996,0;-1.6197,3.261,0;.581,4.3971,0;1.0656,8.1384,0;
Duplicates	ChEBI183882_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p0.sdf