CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13917_p7 (11693)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey NGKZFDYBISXGGS-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 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP -0.1665

PSA 57.07

MR 49.1274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.01475

PM7_Total_Energy_ev -2064.33947

PM7_Electronic_Energy_ev -11164.08686

PM7_Dipole_Debye 17.74288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.562

PM7_LUMO_Energy_ev -4.152

PM7_COSMO_Area_square_ang 215.4

PM7_COSMO_Volue_cubic_ang 216.2

PM7_Electron_Affinity_ev 4.152

PM7_Ionization_Energy_ev 11.562

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -7.857

PM7_Electronigativity_ev 7.857

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 8.330964777327935

OPENEYE_Name 2-(3,4-dihydroxyphenyl)ethyl-methyl-ammonium

SMILES c1cc(c(cc1CC[NH2+]C)O)O

Canonical_SMILES C[NH2+]CCc1ccc(c(c1)O)O

InChI 1/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3/p+1/fC9H14NO2/h10H/q+1

InChI_3D 1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3/p+1

AuxInfo 1/1/N:7,1,2,8,9,3,4,5,6,10,11,12/F:m/rA:26nCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s7s9;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;4.1124,-1.3822,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;2.6324,.053,0;2.1311,-.8123,0;3.4977,-.4483,0;2.9964,-1.3136,0;3.8617,-1.8149,0;-2.1673,1.7489,0;-.433,3.2604,0;4.363,-.9496,0;

Duplicates DB13917_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	NGKZFDYBISXGGS-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	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	-0.1665
PSA	57.07
MR	49.1274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.01475
PM7_Total_Energy_ev	-2064.33947
PM7_Electronic_Energy_ev	-11164.08686
PM7_Dipole_Debye	17.74288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.562
PM7_LUMO_Energy_ev	-4.152
PM7_COSMO_Area_square_ang	215.4
PM7_COSMO_Volue_cubic_ang	216.2
PM7_Electron_Affinity_ev	4.152
PM7_Ionization_Energy_ev	11.562
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-7.857
PM7_Electronigativity_ev	7.857
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	8.330964777327935
OPENEYE_Name	2-(3,4-dihydroxyphenyl)ethyl-methyl-ammonium
SMILES	c1cc(c(cc1CC[NH2+]C)O)O
Canonical_SMILES	C[NH2+]CCc1ccc(c(c1)O)O
InChI	1/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3/p+1/fC9H14NO2/h10H/q+1
InChI_3D	1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,8,9,3,4,5,6,10,11,12/F:m/rA:26nCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s7s9;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;4.1124,-1.3822,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;2.6324,.053,0;2.1311,-.8123,0;3.4977,-.4483,0;2.9964,-1.3136,0;3.8617,-1.8149,0;-2.1673,1.7489,0;-.433,3.2604,0;4.363,-.9496,0;
Duplicates	DB13917_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p7.sdf