CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07910_p7 (7415)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey IFTWVTAUEXLCHB-GUEXVBAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP -0.8497

PSA 68.1

MR 47.3107

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.26338

PM7_Total_Energy_ev -2064.89864

PM7_Electronic_Energy_ev -11627.31582

PM7_Dipole_Debye 8.58299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.807

PM7_LUMO_Energy_ev -3.715

PM7_COSMO_Area_square_ang 204.7

PM7_COSMO_Volue_cubic_ang 217.54

PM7_Electron_Affinity_ev 3.715

PM7_Ionization_Energy_ev 12.807

PM7_Energy_Gap_ev 9.092

PM7_Global_Hardness_ev 4.546

PM7_Global_Softness_ev 0.21997360316761988

PM7_Chemical_Potential_ev -8.261

PM7_Electronigativity_ev 8.261

PM7_Back_Donation_Energy_ev -1.1365

PM7_Electrophilicity_ev 7.505952595688518

OPENEYE_Name [(1~{S})-1-benzyl-2,2-dihydroxy-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(O)O)[NH3+]

Canonical_SMILES [NH3+][C@H](C(O)O)Cc1ccccc1

InChI 1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/p+1/fC9H14NO2/h10H/q+1

InChI_3D 1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s8;s9;s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s11;s12;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,4.0104,0;1,5.0104,0;0,6.0104,0;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;-.5,5.0104,0;-1,3.5104,0;-1,4.5104,0;1.25,5.4434,0;.433,6.2604,0;-1.5,4.0104,0;

Duplicates DB07910_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	IFTWVTAUEXLCHB-GUEXVBAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	-0.8497
PSA	68.1
MR	47.3107
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.26338
PM7_Total_Energy_ev	-2064.89864
PM7_Electronic_Energy_ev	-11627.31582
PM7_Dipole_Debye	8.58299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.807
PM7_LUMO_Energy_ev	-3.715
PM7_COSMO_Area_square_ang	204.7
PM7_COSMO_Volue_cubic_ang	217.54
PM7_Electron_Affinity_ev	3.715
PM7_Ionization_Energy_ev	12.807
PM7_Energy_Gap_ev	9.092
PM7_Global_Hardness_ev	4.546
PM7_Global_Softness_ev	0.21997360316761988
PM7_Chemical_Potential_ev	-8.261
PM7_Electronigativity_ev	8.261
PM7_Back_Donation_Energy_ev	-1.1365
PM7_Electrophilicity_ev	7.505952595688518
OPENEYE_Name	[(1~{S})-1-benzyl-2,2-dihydroxy-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(O)O)[NH3+]
Canonical_SMILES	[NH3+][C@H](C(O)O)Cc1ccccc1
InChI	1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/p+1/fC9H14NO2/h10H/q+1
InChI_3D	1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s8;s9;s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s11;s12;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,4.0104,0;1,5.0104,0;0,6.0104,0;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;-.5,5.0104,0;-1,3.5104,0;-1,4.5104,0;1.25,5.4434,0;.433,6.2604,0;-1.5,4.0104,0;
Duplicates	DB07910_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p7.sdf