CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03012 (3296)

Formula C₉H₁₂N₂O₄S

MW 244.26

InChIKey PHGMHLLGXKQIDY-FSHPWJEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP 1.6474

PSA 117.87

MR 57.2669

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.87223

PM7_Total_Energy_ev -2997.66743

PM7_Electronic_Energy_ev -17976.8917

PM7_Dipole_Debye 5.66295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 242.74

PM7_COSMO_Volue_cubic_ang 270.31

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 9.536

PM7_Global_Hardness_ev 4.768

PM7_Global_Softness_ev 0.20973154362416108

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.192

PM7_Electrophilicity_ev 2.610121749161074

OPENEYE_Name (2~{S})-3-phenyl-2-(sulfamoylamino)propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)N

Canonical_SMILES OC(=O)[C@@H](NS(=O)(=O)N)Cc1ccccc1

InChI 1/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/f/h12H,10H2

InChI_3D 1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,10,11,12,15,13,14,16/E:(2,3)(4,5)(12,13)(14,15)/F:1,2,3,4,5,8,6,9,7,10,11,15,12,13,14,16/E:(2,3)(4,5)(14,15)/CRV:16.6/rA:28cCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;;s9;d7;;;s7;s10s11d13d14;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,4.0104,0;-1.7321,6.0104,0;0,5.0104,0;1.5,3.1444,0;-.366,6.3764,0;-1.366,4.6444,0;1.5,4.8764,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;-2.1651,5.7604,0;-1.7321,6.5104,0;.433,5.2604,0;2,4.8764,0;

Duplicates DB03012

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03012.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03012.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03012.sdf

Formula	C₉H₁₂N₂O₄S
MW	244.26
InChIKey	PHGMHLLGXKQIDY-FSHPWJEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	1.6474
PSA	117.87
MR	57.2669
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.87223
PM7_Total_Energy_ev	-2997.66743
PM7_Electronic_Energy_ev	-17976.8917
PM7_Dipole_Debye	5.66295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	242.74
PM7_COSMO_Volue_cubic_ang	270.31
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	9.536
PM7_Global_Hardness_ev	4.768
PM7_Global_Softness_ev	0.20973154362416108
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.192
PM7_Electrophilicity_ev	2.610121749161074
OPENEYE_Name	(2~{S})-3-phenyl-2-(sulfamoylamino)propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)N
Canonical_SMILES	OC(=O)[C@@H](NS(=O)(=O)N)Cc1ccccc1
InChI	1/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/f/h12H,10H2
InChI_3D	1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,10,11,12,15,13,14,16/E:(2,3)(4,5)(12,13)(14,15)/F:1,2,3,4,5,8,6,9,7,10,11,15,12,13,14,16/E:(2,3)(4,5)(14,15)/CRV:16.6/rA:28cCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;;s9;d7;;;s7;s10s11d13d14;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,4.0104,0;-1.7321,6.0104,0;0,5.0104,0;1.5,3.1444,0;-.366,6.3764,0;-1.366,4.6444,0;1.5,4.8764,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;-2.1651,5.7604,0;-1.7321,6.5104,0;.433,5.2604,0;2,4.8764,0;
Duplicates	DB03012
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03012.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03012.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03012.sdf