CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193722_s0_p0 (107033)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey KSRGADMGIRTXAF-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 1

Chiral_Centers 1

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 0.32

logP 1.6878

PSA 66.48

MR 47.7754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.21701

PM7_Total_Energy_ev -2057.73016

PM7_Electronic_Energy_ev -11136.37875

PM7_Dipole_Debye 1.90231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 204.98

PM7_COSMO_Volue_cubic_ang 214.55

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 2.330807968496641

OPENEYE_Name 4-[(2~{S})-2-aminopropyl]benzene-1,2-diol

SMILES c1cc(c(cc1CC(C)N)O)O

Canonical_SMILES C[C@@H](Cc1ccc(c(c1)O)O)N

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

InChI_3D 1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:7,1,2,8,3,9,4,5,6,10,11,12/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3462,-1.8037,0;1.5968,-1.3696,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI193722_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	KSRGADMGIRTXAF-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	1
Chiral_Centers	1
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	0.32
logP	1.6878
PSA	66.48
MR	47.7754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.21701
PM7_Total_Energy_ev	-2057.73016
PM7_Electronic_Energy_ev	-11136.37875
PM7_Dipole_Debye	1.90231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	204.98
PM7_COSMO_Volue_cubic_ang	214.55
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	2.330807968496641
OPENEYE_Name	4-[(2~{S})-2-aminopropyl]benzene-1,2-diol
SMILES	c1cc(c(cc1CC(C)N)O)O
Canonical_SMILES	C[C@@H](Cc1ccc(c(c1)O)O)N
InChI	1/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3
InChI_3D	1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:7,1,2,8,3,9,4,5,6,10,11,12/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3462,-1.8037,0;1.5968,-1.3696,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI193722_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p0.sdf