CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36_p0 (67)

Formula C₉H₁₃NO

MW 151.21

InChIKey DLNKOYKMWOXYQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.7675

PSA 46.25

MR 44.8912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.53024

PM7_Total_Energy_ev -1762.32682

PM7_Electronic_Energy_ev -9686.13183

PM7_Dipole_Debye 2.13231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 192.9

PM7_COSMO_Volue_cubic_ang 202.61

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 9.525

PM7_Global_Hardness_ev 4.7625

PM7_Global_Softness_ev 0.2099737532808399

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -1.190625

PM7_Electrophilicity_ev 2.442640656167979

OPENEYE_Name (1~{S},2~{R})-2-amino-1-phenyl-propan-1-ol

SMILES c1ccc(cc1)C(C(C)N)O

Canonical_SMILES O[C@@H](c1ccccc1)[C@H](N)C

InChI 1/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3

InChI_3D 1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1

AuxInfo 1/0/N:7,1,2,3,4,5,9,6,8,10,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.7604,0;0,3.7604,0;-1,3.7604,0;-1,4.7604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;0,4.2604,0;-1,3.2604,0;-1.433,5.0104,0;-.567,5.0104,0;1.25,4.1934,0;

Duplicates ChEBI36_p0;ChEBI4109_p0;ChEBI8104_p0;ChEBI31996_m2_p0;ChEBI80680_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p0.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	DLNKOYKMWOXYQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.7675
PSA	46.25
MR	44.8912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.53024
PM7_Total_Energy_ev	-1762.32682
PM7_Electronic_Energy_ev	-9686.13183
PM7_Dipole_Debye	2.13231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	192.9
PM7_COSMO_Volue_cubic_ang	202.61
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	9.525
PM7_Global_Hardness_ev	4.7625
PM7_Global_Softness_ev	0.2099737532808399
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-1.190625
PM7_Electrophilicity_ev	2.442640656167979
OPENEYE_Name	(1~{S},2~{R})-2-amino-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)C(C(C)N)O
Canonical_SMILES	O[C@@H](c1ccccc1)[C@H](N)C
InChI	1/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
InChI_3D	1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1
AuxInfo	1/0/N:7,1,2,3,4,5,9,6,8,10,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.7604,0;0,3.7604,0;-1,3.7604,0;-1,4.7604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;0,4.2604,0;-1,3.2604,0;-1.433,5.0104,0;-.567,5.0104,0;1.25,4.1934,0;
Duplicates	ChEBI36_p0;ChEBI4109_p0;ChEBI8104_p0;ChEBI31996_m2_p0;ChEBI80680_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p0.sdf