CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105545_s0_t0 (5748)

Formula C₉H₁₃NO

MW 151.21

InChIKey KDABFCPUPALDOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.3589

PSA 32.59

MR 46.7295

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.34048

PM7_Total_Energy_ev -1760.48705

PM7_Electronic_Energy_ev -9372.29515

PM7_Dipole_Debye 1.02777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 200.96

PM7_COSMO_Volue_cubic_ang 203.36

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 9.323

PM7_Global_Hardness_ev 4.6615

PM7_Global_Softness_ev 0.21452322213879652

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.165375

PM7_Electrophilicity_ev 2.431822616110694

OPENEYE_Name (1~{E},3~{R})-3-vinylcyclohexene-1-carbaldehyde oxime

SMILES C1=C(CCCC1C=C)C=NO

Canonical_SMILES O/N=C/C1=C[C@H](CCC1)C=C

InChI 1/C9H13NO/c1-2-8-4-3-5-9(6-8)7-10-11/h2,6-8,11H,1,3-5H2

InChI_3D 1S/C9H13NO/c1-2-8-4-3-5-9(6-8)7-10-11/h2,6-8,11H,1,3-5H2/b10-7+/t8-/m0/s1

AuxInfo 1/0/N:3,5,7,8,6,1,4,9,2,10,11/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s2;d3;s2;s6;s7;s1s5s8;w4;s10;s1;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:-1.735,0,0;-.8675,-.4975,0;-4.1021,1.4627,0;-.8675,-1.4975,0;-3.4578,.6979,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.0015,-1.9975,0;-.0015,-2.9975,0;-2.1676,-.2506,0;-4.5943,1.3749,0;-3.932,1.9329,0;-1.3005,-1.7475,0;-3.6279,.2277,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-1.9079,1.4744,0;.4315,-3.2475,0;

Duplicates CHEMBL105545_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t0.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	KDABFCPUPALDOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.3589
PSA	32.59
MR	46.7295
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.34048
PM7_Total_Energy_ev	-1760.48705
PM7_Electronic_Energy_ev	-9372.29515
PM7_Dipole_Debye	1.02777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	200.96
PM7_COSMO_Volue_cubic_ang	203.36
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	9.323
PM7_Global_Hardness_ev	4.6615
PM7_Global_Softness_ev	0.21452322213879652
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.165375
PM7_Electrophilicity_ev	2.431822616110694
OPENEYE_Name	(1~{E},3~{R})-3-vinylcyclohexene-1-carbaldehyde oxime
SMILES	C1=C(CCCC1C=C)C=NO
Canonical_SMILES	O/N=C/C1=C[C@H](CCC1)C=C
InChI	1/C9H13NO/c1-2-8-4-3-5-9(6-8)7-10-11/h2,6-8,11H,1,3-5H2
InChI_3D	1S/C9H13NO/c1-2-8-4-3-5-9(6-8)7-10-11/h2,6-8,11H,1,3-5H2/b10-7+/t8-/m0/s1
AuxInfo	1/0/N:3,5,7,8,6,1,4,9,2,10,11/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s2;d3;s2;s6;s7;s1s5s8;w4;s10;s1;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:-1.735,0,0;-.8675,-.4975,0;-4.1021,1.4627,0;-.8675,-1.4975,0;-3.4578,.6979,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.0015,-1.9975,0;-.0015,-2.9975,0;-2.1676,-.2506,0;-4.5943,1.3749,0;-3.932,1.9329,0;-1.3005,-1.7475,0;-3.6279,.2277,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-1.9079,1.4744,0;.4315,-3.2475,0;
Duplicates	CHEMBL105545_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t0.sdf