CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194584 (107756)

Formula C₁₀H₁₁NO

MW 161.2

InChIKey BEVVUJBVEXJGKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.369

PSA 43.09

MR 48.6999

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.82815

PM7_Total_Energy_ev -1858.74593

PM7_Electronic_Energy_ev -10259.08371

PM7_Dipole_Debye 5.09886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 192.6

PM7_COSMO_Volue_cubic_ang 196.99

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.234652248631015

OPENEYE_Name 6-aminotetralin-1-one

SMILES c1cc(cc2c1C(=O)CCC2)N

Canonical_SMILES Nc1ccc2c(c1)CCCC2=O

InChI 1/C10H11NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3,11H2

InChI_3D 1S/C10H11NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3,11H2

AuxInfo 1/0/N:10,8,9,2,1,3,5,6,4,7,11,12/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s6;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.8675,1.5032,0;2.6037,-1.4989,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.8689,2.0032,0;-1.2998,1.2519,0;

Duplicates ChEBI194584

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194584.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194584.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194584.sdf

Formula	C₁₀H₁₁NO
MW	161.2
InChIKey	BEVVUJBVEXJGKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.369
PSA	43.09
MR	48.6999
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.82815
PM7_Total_Energy_ev	-1858.74593
PM7_Electronic_Energy_ev	-10259.08371
PM7_Dipole_Debye	5.09886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	192.6
PM7_COSMO_Volue_cubic_ang	196.99
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.234652248631015
OPENEYE_Name	6-aminotetralin-1-one
SMILES	c1cc(cc2c1C(=O)CCC2)N
Canonical_SMILES	Nc1ccc2c(c1)CCCC2=O
InChI	1/C10H11NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3,11H2
InChI_3D	1S/C10H11NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3,11H2
AuxInfo	1/0/N:10,8,9,2,1,3,5,6,4,7,11,12/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s6;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.8675,1.5032,0;2.6037,-1.4989,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.8689,2.0032,0;-1.2998,1.2519,0;
Duplicates	ChEBI194584
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194584.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194584.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194584.sdf