CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13313_p7 (11047)

Formula C₁₀H₁₄NO₄

MW 212.22

InChIKey XBBDACCLCFWBSI-BRTXCSNWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP -0.5762

PSA 94.4

MR 55.1251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.7845

PM7_Total_Energy_ev -2777.94091

PM7_Electronic_Energy_ev -15995.01123

PM7_Dipole_Debye 8.5165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.191

PM7_LUMO_Energy_ev -4.175

PM7_COSMO_Area_square_ang 238.61

PM7_COSMO_Volue_cubic_ang 251.97

PM7_Electron_Affinity_ev 4.175

PM7_Ionization_Energy_ev 12.191

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -8.183

PM7_Electronigativity_ev 8.183

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 8.353479166666666

OPENEYE_Name [(1~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]ammonium

SMILES c1cc(c(cc1CC(C(=O)OC)[NH3+])O)O

Canonical_SMILES COC(=O)[C@H](Cc1ccc(c(c1)O)O)[NH3+]

InChI 1/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/p+1/fC10H14NO4/h11H/q+1

InChI_3D 1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:8,1,2,9,3,4,10,5,6,7,11,13,14,12,15/F:m/rA:29cCCCCCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s10;d7;s5;s6;s7s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;s11;s13;s14;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.0994,.3603,0;3.1019,2.0923,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;4.0994,.3588,0;-1.735,2.0001,0;0,3.0104,0;2.6006,1.227,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.5345,1.8417,0;2.6692,2.343,0;3.3525,2.525,0;1.9834,.4289,0;1.4822,-.4364,0;3.0307,-.7556,0;2.5295,-1.6209,0;1.6642,-1.1197,0;-2.1673,1.7489,0;-.433,3.2604,0;1.8462,-1.803,0;

Duplicates DB13313_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p7.sdf

Formula	C₁₀H₁₄NO₄
MW	212.22
InChIKey	XBBDACCLCFWBSI-BRTXCSNWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	-0.5762
PSA	94.4
MR	55.1251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.7845
PM7_Total_Energy_ev	-2777.94091
PM7_Electronic_Energy_ev	-15995.01123
PM7_Dipole_Debye	8.5165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.191
PM7_LUMO_Energy_ev	-4.175
PM7_COSMO_Area_square_ang	238.61
PM7_COSMO_Volue_cubic_ang	251.97
PM7_Electron_Affinity_ev	4.175
PM7_Ionization_Energy_ev	12.191
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-8.183
PM7_Electronigativity_ev	8.183
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	8.353479166666666
OPENEYE_Name	[(1~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]ammonium
SMILES	c1cc(c(cc1CC(C(=O)OC)[NH3+])O)O
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(c(c1)O)O)[NH3+]
InChI	1/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/p+1/fC10H14NO4/h11H/q+1
InChI_3D	1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:8,1,2,9,3,4,10,5,6,7,11,13,14,12,15/F:m/rA:29cCCCCCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s10;d7;s5;s6;s7s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;s11;s13;s14;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.0994,.3603,0;3.1019,2.0923,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;4.0994,.3588,0;-1.735,2.0001,0;0,3.0104,0;2.6006,1.227,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.5345,1.8417,0;2.6692,2.343,0;3.3525,2.525,0;1.9834,.4289,0;1.4822,-.4364,0;3.0307,-.7556,0;2.5295,-1.6209,0;1.6642,-1.1197,0;-2.1673,1.7489,0;-.433,3.2604,0;1.8462,-1.803,0;
Duplicates	DB13313_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p7.sdf