CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17458_p7 (6397)

Formula C₉H₁₄NO

MW 152.22

InChIKey AXVZFRBSCNEKPQ-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 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 0.1279

PSA 36.84

MR 47.1044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.84409

PM7_Total_Energy_ev -1769.24616

PM7_Electronic_Energy_ev -9487.60816

PM7_Dipole_Debye 15.41838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.003

PM7_LUMO_Energy_ev -4.1

PM7_COSMO_Area_square_ang 205.96

PM7_COSMO_Volue_cubic_ang 205.99

PM7_Electron_Affinity_ev 4.1

PM7_Ionization_Energy_ev 12.003

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -8.0515

PM7_Electronigativity_ev 8.0515

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 8.202790364418576

OPENEYE_Name 2-(4-hydroxyphenyl)ethyl-methyl-ammonium

SMILES c1cc(ccc1CC[NH2+]C)O

Canonical_SMILES Oc1ccc(cc1)CC[NH2+]C

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

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

AuxInfo 1/1/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s7s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3,-1.75,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-1.25,0;-.433,3.2604,0;-2,-2.25,0;

Duplicates ChEBI17458_p7;ChEBI58155

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p7.sdf

Formula	C₉H₁₄NO
MW	152.22
InChIKey	AXVZFRBSCNEKPQ-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	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	0.1279
PSA	36.84
MR	47.1044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.84409
PM7_Total_Energy_ev	-1769.24616
PM7_Electronic_Energy_ev	-9487.60816
PM7_Dipole_Debye	15.41838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.003
PM7_LUMO_Energy_ev	-4.1
PM7_COSMO_Area_square_ang	205.96
PM7_COSMO_Volue_cubic_ang	205.99
PM7_Electron_Affinity_ev	4.1
PM7_Ionization_Energy_ev	12.003
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-8.0515
PM7_Electronigativity_ev	8.0515
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	8.202790364418576
OPENEYE_Name	2-(4-hydroxyphenyl)ethyl-methyl-ammonium
SMILES	c1cc(ccc1CC[NH2+]C)O
Canonical_SMILES	Oc1ccc(cc1)CC[NH2+]C
InChI	1/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1/fC9H14NO/h10H/q+1
InChI_3D	1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s7s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3,-1.75,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-1.25,0;-.433,3.2604,0;-2,-2.25,0;
Duplicates	ChEBI17458_p7;ChEBI58155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p7.sdf