CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194998_p7 (108202)

Formula C₉H₁₄NO

MW 152.22

InChIKey XNIOWJUQPMKCIJ-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 5

Unbranched_Chain 5

Chiral_Centers 0

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 0.75

logP -0.2577

PSA 36.84

MR 46.2432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.65958

PM7_Total_Energy_ev -1768.95092

PM7_Electronic_Energy_ev -9432.61057

PM7_Dipole_Debye 3.88111

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.455

PM7_LUMO_Energy_ev -4.328

PM7_COSMO_Area_square_ang 207.83

PM7_COSMO_Volue_cubic_ang 205.36

PM7_Electron_Affinity_ev 4.328

PM7_Ionization_Energy_ev 13.455

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -8.8915

PM7_Electronigativity_ev 8.8915

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 8.662076503779993

OPENEYE_Name benzyl(2-hydroxyethyl)ammonium

SMILES c1ccc(cc1)C[NH2+]CCO

Canonical_SMILES OCC[NH2+]Cc1ccccc1

InChI 1/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/p+1/fC9H14NO/h10H/q+1

InChI_3D 1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,8,9,7,6,10,11/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s8;s9;s1;s2;s3;s4;s5;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;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,4.0104,0;-.433,7.2604,0;.5,4.0104,0;

Duplicates ChEBI194998_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p7.sdf

Formula	C₉H₁₄NO
MW	152.22
InChIKey	XNIOWJUQPMKCIJ-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	5
Unbranched_Chain	5
Chiral_Centers	0
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	0.75
logP	-0.2577
PSA	36.84
MR	46.2432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.65958
PM7_Total_Energy_ev	-1768.95092
PM7_Electronic_Energy_ev	-9432.61057
PM7_Dipole_Debye	3.88111
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.455
PM7_LUMO_Energy_ev	-4.328
PM7_COSMO_Area_square_ang	207.83
PM7_COSMO_Volue_cubic_ang	205.36
PM7_Electron_Affinity_ev	4.328
PM7_Ionization_Energy_ev	13.455
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-8.8915
PM7_Electronigativity_ev	8.8915
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	8.662076503779993
OPENEYE_Name	benzyl(2-hydroxyethyl)ammonium
SMILES	c1ccc(cc1)C[NH2+]CCO
Canonical_SMILES	OCC[NH2+]Cc1ccccc1
InChI	1/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/p+1/fC9H14NO/h10H/q+1
InChI_3D	1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,8,9,7,6,10,11/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s8;s9;s1;s2;s3;s4;s5;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;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,4.0104,0;-.433,7.2604,0;.5,4.0104,0;
Duplicates	ChEBI194998_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p7.sdf