CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01980_p7 (2229)

Formula C₉H₁₂IN₂O₂

MW 307.11

InChIKey AJEPKWPHKPETBM-XCTHPJEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 0.3405

PSA 76.97

MR 61.4353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.46131

PM7_Total_Energy_ev -2445.65175

PM7_Electronic_Energy_ev -14051.02356

PM7_Dipole_Debye 20.58834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.222

PM7_LUMO_Energy_ev -4.291

PM7_COSMO_Area_square_ang 242.95

PM7_COSMO_Volue_cubic_ang 266.05

PM7_Electron_Affinity_ev 4.291

PM7_Ionization_Energy_ev 11.222

PM7_Energy_Gap_ev 6.931

PM7_Global_Hardness_ev 3.4655

PM7_Global_Softness_ev 0.28855864954552013

PM7_Chemical_Potential_ev -7.7565

PM7_Electronigativity_ev 7.7565

PM7_Back_Donation_Energy_ev -0.866375

PM7_Electrophilicity_ev 8.680319181936229

OPENEYE_Name [(1~{R})-2-(hydroxyamino)-1-[(4-iodophenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)NO)[NH3+])I

Canonical_SMILES ONC(=O)[C@@H](Cc1ccc(cc1)I)[NH3+]

InChI 1/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/p+1/fC9H12IN2O2/h11-12H/q+1

InChI_3D 1S/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/p+1/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,14,10,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:26cCCCCCCCCCN+NOOIHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s7;d7;s11;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s13;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;1,-2,0;-1.5,-2.866,0;-1.5,-1.134,0;-1,-3.7321,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;-2,-2.866,0;-1.25,-4.1651,0;1.5,-2,0;

Duplicates DB01980_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p7.sdf

Formula	C₉H₁₂IN₂O₂
MW	307.11
InChIKey	AJEPKWPHKPETBM-XCTHPJEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	0.3405
PSA	76.97
MR	61.4353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.46131
PM7_Total_Energy_ev	-2445.65175
PM7_Electronic_Energy_ev	-14051.02356
PM7_Dipole_Debye	20.58834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.222
PM7_LUMO_Energy_ev	-4.291
PM7_COSMO_Area_square_ang	242.95
PM7_COSMO_Volue_cubic_ang	266.05
PM7_Electron_Affinity_ev	4.291
PM7_Ionization_Energy_ev	11.222
PM7_Energy_Gap_ev	6.931
PM7_Global_Hardness_ev	3.4655
PM7_Global_Softness_ev	0.28855864954552013
PM7_Chemical_Potential_ev	-7.7565
PM7_Electronigativity_ev	7.7565
PM7_Back_Donation_Energy_ev	-0.866375
PM7_Electrophilicity_ev	8.680319181936229
OPENEYE_Name	[(1~{R})-2-(hydroxyamino)-1-[(4-iodophenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)NO)[NH3+])I
Canonical_SMILES	ONC(=O)[C@@H](Cc1ccc(cc1)I)[NH3+]
InChI	1/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/p+1/fC9H12IN2O2/h11-12H/q+1
InChI_3D	1S/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/p+1/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,14,10,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:26cCCCCCCCCCN+NOOIHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s7;d7;s11;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s13;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;1,-2,0;-1.5,-2.866,0;-1.5,-1.134,0;-1,-3.7321,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;-2,-2.866,0;-1.25,-4.1651,0;1.5,-2,0;
Duplicates	DB01980_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p7.sdf