CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49837_p7 (14273)

Formula C₈H₁₂NO

MW 138.19

InChIKey IDPURXSQCKYKIJ-XQEPWGGWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 0.4371

PSA 36.87

MR 41.8651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.10996

PM7_Total_Energy_ev -1619.05515

PM7_Electronic_Energy_ev -8303.98576

PM7_Dipole_Debye 12.6809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.522

PM7_LUMO_Energy_ev -4.044

PM7_COSMO_Area_square_ang 183.59

PM7_COSMO_Volue_cubic_ang 181.4

PM7_Electron_Affinity_ev 4.044

PM7_Ionization_Energy_ev 12.522

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -8.283

PM7_Electronigativity_ev 8.283

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 8.092485138004246

OPENEYE_Name (4-methoxyphenyl)methylammonium

SMILES c1cc(ccc1C[NH3+])OC

Canonical_SMILES [NH3+]Cc1ccc(cc1)OC

InChI 1/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3/p+1/fC8H12NO/h9H/q+1

InChI_3D 1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3/p+1

AuxInfo 1/1/N:7,1,2,3,4,8,5,6,9,10/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCN+OHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;0,-2.5,0;

Duplicates ChEBI49837_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p7.sdf

Formula	C₈H₁₂NO
MW	138.19
InChIKey	IDPURXSQCKYKIJ-XQEPWGGWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	0.4371
PSA	36.87
MR	41.8651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.10996
PM7_Total_Energy_ev	-1619.05515
PM7_Electronic_Energy_ev	-8303.98576
PM7_Dipole_Debye	12.6809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.522
PM7_LUMO_Energy_ev	-4.044
PM7_COSMO_Area_square_ang	183.59
PM7_COSMO_Volue_cubic_ang	181.4
PM7_Electron_Affinity_ev	4.044
PM7_Ionization_Energy_ev	12.522
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-8.283
PM7_Electronigativity_ev	8.283
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	8.092485138004246
OPENEYE_Name	(4-methoxyphenyl)methylammonium
SMILES	c1cc(ccc1C[NH3+])OC
Canonical_SMILES	[NH3+]Cc1ccc(cc1)OC
InChI	1/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3/p+1/fC8H12NO/h9H/q+1
InChI_3D	1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,3,4,8,5,6,9,10/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCN+OHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;0,-2.5,0;
Duplicates	ChEBI49837_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p7.sdf