CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27421_p0 (7592)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey ODOPEICAGBYCFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 1.7874

PSA 89.34

MR 50.5783

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.29481

PM7_Total_Energy_ev -2230.36032

PM7_Electronic_Energy_ev -12240.08434

PM7_Dipole_Debye 1.82643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 212.88

PM7_COSMO_Volue_cubic_ang 216.3

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.61337876852325

OPENEYE_Name 3-amino-1-(2-amino-3-hydroxy-phenyl)propan-1-one

SMILES c1cc(c(c(c1)O)N)C(=O)CCN

Canonical_SMILES Nc1c(cccc1O)C(=O)CCN

InChI 1/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2

InChI_3D 1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2

AuxInfo 1/0/N:1,2,3,8,9,4,7,6,5,11,10,12,13/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;s8;s5;s9;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.735,2.0001,0;1.7284,-3.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.2299,-2.003,0;2.2299,-2.0045,0;1.7365,2.5001,0;2.1673,1.7489,0;1.2951,-3.2531,0;2.1611,-3.2544,0;-.433,3.2604,0;

Duplicates ChEBI27421_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p0.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	ODOPEICAGBYCFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	1.7874
PSA	89.34
MR	50.5783
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.29481
PM7_Total_Energy_ev	-2230.36032
PM7_Electronic_Energy_ev	-12240.08434
PM7_Dipole_Debye	1.82643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	212.88
PM7_COSMO_Volue_cubic_ang	216.3
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.61337876852325
OPENEYE_Name	3-amino-1-(2-amino-3-hydroxy-phenyl)propan-1-one
SMILES	c1cc(c(c(c1)O)N)C(=O)CCN
Canonical_SMILES	Nc1c(cccc1O)C(=O)CCN
InChI	1/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2
InChI_3D	1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2
AuxInfo	1/0/N:1,2,3,8,9,4,7,6,5,11,10,12,13/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;s8;s5;s9;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.735,2.0001,0;1.7284,-3.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.2299,-2.003,0;2.2299,-2.0045,0;1.7365,2.5001,0;2.1673,1.7489,0;1.2951,-3.2531,0;2.1611,-3.2544,0;-.433,3.2604,0;
Duplicates	ChEBI27421_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p0.sdf