CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182772_p0 (97747)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey NSEVRAZZUOXAHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 1.6077

PSA 66.48

MR 47.9344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.85183

PM7_Total_Energy_ev -2057.66637

PM7_Electronic_Energy_ev -11214.35977

PM7_Dipole_Debye 2.62249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 204.17

PM7_COSMO_Volue_cubic_ang 210.26

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 8.749

PM7_Global_Hardness_ev 4.3745

PM7_Global_Softness_ev 0.22859755400617213

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -1.093625

PM7_Electrophilicity_ev 2.2324814550234313

OPENEYE_Name 4-(2-aminoethyl)-3-methyl-benzene-1,2-diol

SMILES c1cc(c(c(c1CCN)C)O)O

Canonical_SMILES NCCc1ccc(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

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

AuxInfo 1/0/N:7,1,2,8,9,4,3,5,6,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/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;/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;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI182772_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	NSEVRAZZUOXAHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	1.6077
PSA	66.48
MR	47.9344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.85183
PM7_Total_Energy_ev	-2057.66637
PM7_Electronic_Energy_ev	-11214.35977
PM7_Dipole_Debye	2.62249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	204.17
PM7_COSMO_Volue_cubic_ang	210.26
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	8.749
PM7_Global_Hardness_ev	4.3745
PM7_Global_Softness_ev	0.22859755400617213
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-1.093625
PM7_Electrophilicity_ev	2.2324814550234313
OPENEYE_Name	4-(2-aminoethyl)-3-methyl-benzene-1,2-diol
SMILES	c1cc(c(c(c1CCN)C)O)O
Canonical_SMILES	NCCc1ccc(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
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
AuxInfo	1/0/N:7,1,2,8,9,4,3,5,6,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/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;/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;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI182772_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182772_p0.sdf