CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182772_p7 (97748)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey NSEVRAZZUOXAHQ-GUEXVBAUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 0.1906

PSA 68.1

MR 49.1921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.09779

PM7_Total_Energy_ev -2064.63979

PM7_Electronic_Energy_ev -11486.98596

PM7_Dipole_Debye 17.77741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.634

PM7_LUMO_Energy_ev -4.001

PM7_COSMO_Area_square_ang 205.92

PM7_COSMO_Volue_cubic_ang 212.28

PM7_Electron_Affinity_ev 4.001

PM7_Ionization_Energy_ev 11.634

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -7.8175

PM7_Electronigativity_ev 7.8175

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 8.006459616140443

OPENEYE_Name 2-(3,4-dihydroxy-2-methyl-phenyl)ethylammonium

SMILES c1cc(c(c(c1CC[NH3+])C)O)O

Canonical_SMILES [NH3+]CCc1ccc(c(c1C)O)O

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

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

AuxInfo 1/1/N:7,1,2,8,9,4,3,5,6,10,11,12/F:m/rA:26nCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s3;s8;s9;s5;s6;s1;s2;s7;s7;s7;s8;s8;s9;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;2.3856,2.3732,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;3.896,-1.2569,0;

Duplicates ChEBI182772_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	NSEVRAZZUOXAHQ-GUEXVBAUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	0.1906
PSA	68.1
MR	49.1921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.09779
PM7_Total_Energy_ev	-2064.63979
PM7_Electronic_Energy_ev	-11486.98596
PM7_Dipole_Debye	17.77741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.634
PM7_LUMO_Energy_ev	-4.001
PM7_COSMO_Area_square_ang	205.92
PM7_COSMO_Volue_cubic_ang	212.28
PM7_Electron_Affinity_ev	4.001
PM7_Ionization_Energy_ev	11.634
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-7.8175
PM7_Electronigativity_ev	7.8175
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	8.006459616140443
OPENEYE_Name	2-(3,4-dihydroxy-2-methyl-phenyl)ethylammonium
SMILES	c1cc(c(c(c1CC[NH3+])C)O)O
Canonical_SMILES	[NH3+]CCc1ccc(c(c1C)O)O
InChI	1/C9H13NO2/c1-6-7(4-5-10)2-3-8(11)9(6)12/h2-3,11-12H,4-5,10H2,1H3/p+1/fC9H14NO2/h10H/q+1
InChI_3D	1S/C9H13NO2/c1-6-7(4-5-10)2-3-8(11)9(6)12/h2-3,11-12H,4-5,10H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,8,9,4,3,5,6,10,11,12/F:m/rA:26nCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s3;s8;s9;s5;s6;s1;s2;s7;s7;s7;s8;s8;s9;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;2.3856,2.3732,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;3.896,-1.2569,0;
Duplicates	ChEBI182772_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p7.sdf