CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9207_m1_s0_p0 (4162)

Formula C₁₂H₂₀N₂O₃S

MW 272.36

InChIKey ZBMZVLHSJCTVON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 2.6342

PSA 86.81

MR 72.8692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.88281

PM7_Total_Energy_ev -3179.07703

PM7_Electronic_Energy_ev -21004.69486

PM7_Dipole_Debye 8.41371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 302.5

PM7_COSMO_Volue_cubic_ang 330.77

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.997

PM7_Global_Hardness_ev 4.4985

PM7_Global_Softness_ev 0.22229632099588753

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.124625

PM7_Electrophilicity_ev 2.4840787206846726

OPENEYE_Name ~{N}-[4-[(1~{S})-1-hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide

SMILES c1cc(ccc1C(CNC(C)C)O)NS(=O)(=O)C

Canonical_SMILES CC(NC[C@H](c1ccc(cc1)NS(=O)(=O)C)O)C

InChI 1/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3

InChI_3D 1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/t12-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,12,5,6,11,14,13,17,15,16,18/E:(1,2)(4,5)(6,7)(16,17)/CRV:18.6/rA:38cCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s10;s7s8;s6;s10s12;;;s11;s9s13d15d16;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,-3.4821,0;3.366,-2.116,0;-1.7321,4.7604,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;0,3.7604,0;2,-1.75,0;-.366,5.1264,0;-1.366,3.3944,0;-1,-1.75,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.116,-1.683,0;3.616,-2.549,0;3.799,-1.866,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;2.067,-2.866,0;.433,4.0104,0;2.25,-1.317,0;-1.25,-2.183,0;

Duplicates ChEBI9207_m1_s0_p0;ChEBI63622_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9207_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9207_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9207_m1_s0_p0.sdf

Formula	C₁₂H₂₀N₂O₃S
MW	272.36
InChIKey	ZBMZVLHSJCTVON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	2.6342
PSA	86.81
MR	72.8692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.88281
PM7_Total_Energy_ev	-3179.07703
PM7_Electronic_Energy_ev	-21004.69486
PM7_Dipole_Debye	8.41371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	302.5
PM7_COSMO_Volue_cubic_ang	330.77
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.997
PM7_Global_Hardness_ev	4.4985
PM7_Global_Softness_ev	0.22229632099588753
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.124625
PM7_Electrophilicity_ev	2.4840787206846726
OPENEYE_Name	~{N}-[4-[(1~{S})-1-hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CNC(C)C)O)NS(=O)(=O)C
Canonical_SMILES	CC(NC[C@H](c1ccc(cc1)NS(=O)(=O)C)O)C
InChI	1/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
InChI_3D	1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/t12-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,12,5,6,11,14,13,17,15,16,18/E:(1,2)(4,5)(6,7)(16,17)/CRV:18.6/rA:38cCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s10;s7s8;s6;s10s12;;;s11;s9s13d15d16;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,-3.4821,0;3.366,-2.116,0;-1.7321,4.7604,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;0,3.7604,0;2,-1.75,0;-.366,5.1264,0;-1.366,3.3944,0;-1,-1.75,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.116,-1.683,0;3.616,-2.549,0;3.799,-1.866,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;2.067,-2.866,0;.433,4.0104,0;2.25,-1.317,0;-1.25,-2.183,0;
Duplicates	ChEBI9207_m1_s0_p0;ChEBI63622_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9207_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9207_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9207_m1_s0_p0.sdf