CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183882_s0_p7 (98631)

Formula C₉H₁₉NO₄S

MW 237.31

InChIKey INEWUCPYEUEQTN-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.212

PSA 99.59

MR 59.02

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.52268

PM7_Total_Energy_ev -2906.39158

PM7_Electronic_Energy_ev -18769.01864

PM7_Dipole_Debye 9.8573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev 0.386

PM7_COSMO_Area_square_ang 244.33

PM7_COSMO_Volue_cubic_ang 273.69

PM7_Electron_Affinity_ev -0.386

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 10.452

PM7_Global_Hardness_ev 5.226

PM7_Global_Softness_ev 0.19135093761959435

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.3065

PM7_Electrophilicity_ev 2.2412552621507844

OPENEYE_Name (2~{S})-3-(cyclohexylammonio)-2-hydroxy-propane-1-sulfonate

SMILES C1CCC(CC1)[NH2+]CC(CS(=O)(=O)[O-])O

Canonical_SMILES O[C@@H](C[NH2+]C1CCCCC1)CS(=O)(=O)O

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/h10H

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)/p+1/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:m/E:m/CRV:15.6/rA:34cCCCCCCCCCN+OOOO-SHHHHHHHHHHHHHHHHHHH/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;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-4.4695,5.7636,0;-2.9399,7.0522,0;-3.1809,4.234,0;-4.349,7.1727,0;-3.7047,6.4079,0;.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;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.0337,5.2005,0;-1.5099,3.0266,0;-3.0931,3.7418,0;-.7451,3.6709,0;

Duplicates ChEBI183882_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p7.sdf

Formula	C₉H₁₉NO₄S
MW	237.31
InChIKey	INEWUCPYEUEQTN-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.212
PSA	99.59
MR	59.02
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.52268
PM7_Total_Energy_ev	-2906.39158
PM7_Electronic_Energy_ev	-18769.01864
PM7_Dipole_Debye	9.8573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	0.386
PM7_COSMO_Area_square_ang	244.33
PM7_COSMO_Volue_cubic_ang	273.69
PM7_Electron_Affinity_ev	-0.386
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	10.452
PM7_Global_Hardness_ev	5.226
PM7_Global_Softness_ev	0.19135093761959435
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.3065
PM7_Electrophilicity_ev	2.2412552621507844
OPENEYE_Name	(2~{S})-3-(cyclohexylammonio)-2-hydroxy-propane-1-sulfonate
SMILES	C1CCC(CC1)[NH2+]CC(CS(=O)(=O)[O-])O
Canonical_SMILES	O[C@@H](C[NH2+]C1CCCCC1)CS(=O)(=O)O
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/h10H
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)/p+1/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:m/E:m/CRV:15.6/rA:34cCCCCCCCCCN+OOOO-SHHHHHHHHHHHHHHHHHHH/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;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-4.4695,5.7636,0;-2.9399,7.0522,0;-3.1809,4.234,0;-4.349,7.1727,0;-3.7047,6.4079,0;.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;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.0337,5.2005,0;-1.5099,3.0266,0;-3.0931,3.7418,0;-.7451,3.6709,0;
Duplicates	ChEBI183882_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183882_s0_p7.sdf