CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17735 (6589)

Formula C₈H₁₁NO

MW 137.18

InChIKey LKQUDAOAMBKKQW-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 1.8923

PSA 20.08

MR 41.4574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.71208

PM7_Total_Energy_ev -1609.94897

PM7_Electronic_Energy_ev -8374.14042

PM7_Dipole_Debye 5.2665

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 176.16

PM7_COSMO_Volue_cubic_ang 180.86

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.4021279153642703

OPENEYE_Name ~{N},~{N}-dimethylbenzeneamine oxide

SMILES c1ccc(cc1)N(=O)(C)C

Canonical_SMILES C[N+](=O)(c1ccccc1)C

InChI 1/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3

InChI_3D 1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3/q+1

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)(4,5)(6,7)/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;d9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;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;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;

Duplicates ChEBI17735

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17735.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	LKQUDAOAMBKKQW-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	1.8923
PSA	20.08
MR	41.4574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.71208
PM7_Total_Energy_ev	-1609.94897
PM7_Electronic_Energy_ev	-8374.14042
PM7_Dipole_Debye	5.2665
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	176.16
PM7_COSMO_Volue_cubic_ang	180.86
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.4021279153642703
OPENEYE_Name	~{N},~{N}-dimethylbenzeneamine oxide
SMILES	c1ccc(cc1)N(=O)(C)C
Canonical_SMILES	C[N+](=O)(c1ccccc1)C
InChI	1/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3
InChI_3D	1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3/q+1
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)(4,5)(6,7)/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;d9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;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;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;
Duplicates	ChEBI17735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17735.sdf