CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49837_p0 (14272)

Formula C₈H₁₁NO

MW 137.18

InChIKey IDPURXSQCKYKIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.8542

PSA 35.25

MR 40.6074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.08353

PM7_Total_Energy_ev -1612.11532

PM7_Electronic_Energy_ev -8088.56522

PM7_Dipole_Debye 3.04195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.014

PM7_COSMO_Area_square_ang 181.6

PM7_COSMO_Volue_cubic_ang 179.81

PM7_Electron_Affinity_ev 0.014

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.4965

PM7_Electronigativity_ev 4.4965

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 2.255271862799777

OPENEYE_Name (4-methoxyphenyl)methanamine

SMILES c1cc(ccc1CN)OC

Canonical_SMILES NCc1ccc(cc1)OC

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

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

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,9,10/E:(2,3)(4,5)/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;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;.433,-2.25,0;-.433,-2.25,0;

Duplicates ChEBI49837_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p0.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	IDPURXSQCKYKIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.8542
PSA	35.25
MR	40.6074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.08353
PM7_Total_Energy_ev	-1612.11532
PM7_Electronic_Energy_ev	-8088.56522
PM7_Dipole_Debye	3.04195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.014
PM7_COSMO_Area_square_ang	181.6
PM7_COSMO_Volue_cubic_ang	179.81
PM7_Electron_Affinity_ev	0.014
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.4965
PM7_Electronigativity_ev	4.4965
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	2.255271862799777
OPENEYE_Name	(4-methoxyphenyl)methanamine
SMILES	c1cc(ccc1CN)OC
Canonical_SMILES	NCc1ccc(cc1)OC
InChI	1/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
InChI_3D	1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,9,10/E:(2,3)(4,5)/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;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;.433,-2.25,0;-.433,-2.25,0;
Duplicates	ChEBI49837_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49837_p0.sdf