CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16913_s0_p7 (5995)

Formula C₉H₁₄NO

MW 152.22

InChIKey ZCTYHONEGJTYQV-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 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP -0.0868

PSA 36.84

MR 46.2432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.0982

PM7_Total_Energy_ev -1769.25584

PM7_Electronic_Energy_ev -9757.58927

PM7_Dipole_Debye 10.10099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.944

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 202.2

PM7_COSMO_Volue_cubic_ang 204.03

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 12.944

PM7_Energy_Gap_ev 8.983

PM7_Global_Hardness_ev 4.4915

PM7_Global_Softness_ev 0.22264276967605476

PM7_Chemical_Potential_ev -8.4525

PM7_Electronigativity_ev 8.4525

PM7_Back_Donation_Energy_ev -1.122875

PM7_Electrophilicity_ev 7.953329205165312

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

SMILES c1ccc(cc1)C(C[NH2+]C)O

Canonical_SMILES O[C@@H](c1ccccc1)C[NH2+]C

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

InChI_3D 1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1/t9-/m1/s1

AuxInfo 1/1/N:7,1,2,3,4,5,8,6,9,10,11/E:(3,4)(5,6)/F:m/E:m/rA:25cCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s8;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,3.7604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,4.2604,0;.433,5.0104,0;-2,3.2604,0;

Duplicates ChEBI16913_s0_p7;ChEBI57946_s0;ChEBI167510_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p7.sdf

Formula	C₉H₁₄NO
MW	152.22
InChIKey	ZCTYHONEGJTYQV-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	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	-0.0868
PSA	36.84
MR	46.2432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.0982
PM7_Total_Energy_ev	-1769.25584
PM7_Electronic_Energy_ev	-9757.58927
PM7_Dipole_Debye	10.10099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.944
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	202.2
PM7_COSMO_Volue_cubic_ang	204.03
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	12.944
PM7_Energy_Gap_ev	8.983
PM7_Global_Hardness_ev	4.4915
PM7_Global_Softness_ev	0.22264276967605476
PM7_Chemical_Potential_ev	-8.4525
PM7_Electronigativity_ev	8.4525
PM7_Back_Donation_Energy_ev	-1.122875
PM7_Electrophilicity_ev	7.953329205165312
OPENEYE_Name	[(2~{S})-2-hydroxy-2-phenyl-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)C(C[NH2+]C)O
Canonical_SMILES	O[C@@H](c1ccccc1)C[NH2+]C
InChI	1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1/fC9H14NO/h10H/q+1
InChI_3D	1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1/t9-/m1/s1
AuxInfo	1/1/N:7,1,2,3,4,5,8,6,9,10,11/E:(3,4)(5,6)/F:m/E:m/rA:25cCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s8;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,3.7604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,4.2604,0;.433,5.0104,0;-2,3.2604,0;
Duplicates	ChEBI16913_s0_p7;ChEBI57946_s0;ChEBI167510_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p7.sdf