CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17736_p0 (6590)

Formula C₉H₁₀BrNO₂S

MW 276.15

InChIKey JULKRQGCYVMHSB-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP 2.6534

PSA 88.62

MR 59.9562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.02888

PM7_Total_Energy_ev -2416.47812

PM7_Electronic_Energy_ev -13050.41902

PM7_Dipole_Debye 1.92911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 246.91

PM7_COSMO_Volue_cubic_ang 263.71

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 3.0567760209163346

OPENEYE_Name (2~{R})-2-amino-3-(4-bromophenyl)sulfanyl-propanoic acid

SMILES c1cc(ccc1SCC(C(=O)O)N)Br

Canonical_SMILES N[C@H](C(=O)O)CSc1ccc(cc1)Br

InChI 1/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:3,4,1,2,8,6,5,9,7,14,10,11,12,13/E:(1,2)(3,4)(12,13)/F:3,4,1,2,8,6,5,9,7,14,10,12,11,13/E:(1,2)(3,4)/rA:24cCCCCCCCCCNOOSBrHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s9;d7;s7;s5s8;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.2321,-2.866,0;.866,-1.5,0;1.7321,-2,0;2.5981,-2.5,0;.2321,-2.866,0;1.7321,-3.7321,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;1.9821,-1.567,0;3.0311,-2.25,0;2.5981,-3,0;1.4821,-4.1651,0;

Duplicates ChEBI17736_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17736_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17736_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17736_p0.sdf

Formula	C₉H₁₀BrNO₂S
MW	276.15
InChIKey	JULKRQGCYVMHSB-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	2.6534
PSA	88.62
MR	59.9562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.02888
PM7_Total_Energy_ev	-2416.47812
PM7_Electronic_Energy_ev	-13050.41902
PM7_Dipole_Debye	1.92911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	246.91
PM7_COSMO_Volue_cubic_ang	263.71
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	3.0567760209163346
OPENEYE_Name	(2~{R})-2-amino-3-(4-bromophenyl)sulfanyl-propanoic acid
SMILES	c1cc(ccc1SCC(C(=O)O)N)Br
Canonical_SMILES	N[C@H](C(=O)O)CSc1ccc(cc1)Br
InChI	1/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:3,4,1,2,8,6,5,9,7,14,10,11,12,13/E:(1,2)(3,4)(12,13)/F:3,4,1,2,8,6,5,9,7,14,10,12,11,13/E:(1,2)(3,4)/rA:24cCCCCCCCCCNOOSBrHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s9;d7;s7;s5s8;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.2321,-2.866,0;.866,-1.5,0;1.7321,-2,0;2.5981,-2.5,0;.2321,-2.866,0;1.7321,-3.7321,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;1.9821,-1.567,0;3.0311,-2.25,0;2.5981,-3,0;1.4821,-4.1651,0;
Duplicates	ChEBI17736_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17736_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17736_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17736_p0.sdf