CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36_p7 (68)

Formula C₉H₁₄NO

MW 152.22

InChIKey DLNKOYKMWOXYQA-BHUATXAZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 0.3504

PSA 47.87

MR 46.1489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.61254

PM7_Total_Energy_ev -1769.4752

PM7_Electronic_Energy_ev -9975.33435

PM7_Dipole_Debye 10.64234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.979

PM7_LUMO_Energy_ev -3.676

PM7_COSMO_Area_square_ang 193.48

PM7_COSMO_Volue_cubic_ang 205.31

PM7_Electron_Affinity_ev 3.676

PM7_Ionization_Energy_ev 12.979

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -8.3275

PM7_Electronigativity_ev 8.3275

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 7.454289610878211

OPENEYE_Name [(1~{R},2~{S})-2-hydroxy-1-methyl-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C(C)[NH3+])O

Canonical_SMILES O[C@H]([C@H]([NH3+])C)c1ccccc1

InChI 1/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/fC9H14NO/h10H/q+1

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

AuxInfo 1/1/N:7,1,2,3,4,5,9,6,8,10,11/E:(3,4)(5,6)/F:m/E:m/rA:25cCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.7604,0;0,3.7604,0;0,4.7604,0;-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;.5,5.7604,0;-.5,5.7604,0;0,6.2604,0;.5,3.7604,0;.5,4.7604,0;-1,5.2604,0;-1,4.2604,0;-1.25,3.3274,0;-1.5,4.7604,0;

Duplicates ChEBI36_p7;ChEBI4109_p7;ChEBI8104_p7;ChEBI31996_m2_p7;ChEBI80680_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p7.sdf

Formula	C₉H₁₄NO
MW	152.22
InChIKey	DLNKOYKMWOXYQA-BHUATXAZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	0.3504
PSA	47.87
MR	46.1489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.61254
PM7_Total_Energy_ev	-1769.4752
PM7_Electronic_Energy_ev	-9975.33435
PM7_Dipole_Debye	10.64234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.979
PM7_LUMO_Energy_ev	-3.676
PM7_COSMO_Area_square_ang	193.48
PM7_COSMO_Volue_cubic_ang	205.31
PM7_Electron_Affinity_ev	3.676
PM7_Ionization_Energy_ev	12.979
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-8.3275
PM7_Electronigativity_ev	8.3275
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	7.454289610878211
OPENEYE_Name	[(1~{R},2~{S})-2-hydroxy-1-methyl-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C(C)[NH3+])O
Canonical_SMILES	O[C@H]([C@H]([NH3+])C)c1ccccc1
InChI	1/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/fC9H14NO/h10H/q+1
InChI_3D	1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1
AuxInfo	1/1/N:7,1,2,3,4,5,9,6,8,10,11/E:(3,4)(5,6)/F:m/E:m/rA:25cCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.7604,0;0,3.7604,0;0,4.7604,0;-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;.5,5.7604,0;-.5,5.7604,0;0,6.2604,0;.5,3.7604,0;.5,4.7604,0;-1,5.2604,0;-1,4.2604,0;-1.25,3.3274,0;-1.5,4.7604,0;
Duplicates	ChEBI36_p7;ChEBI4109_p7;ChEBI8104_p7;ChEBI31996_m2_p7;ChEBI80680_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI36_p7.sdf