CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107173_t0 (7631)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey WZXUHKIZBJGNSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.7394

PSA 41.82

MR 47.8145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.46775

PM7_Total_Energy_ev -2055.50161

PM7_Electronic_Energy_ev -10873.85289

PM7_Dipole_Debye 2.08756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 214.84

PM7_COSMO_Volue_cubic_ang 213.57

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 2.314417124491814

OPENEYE_Name (1~{E})-5-(methoxymethyl)cyclohexa-1,4-diene-1-carbaldehyde oxime

SMILES C1=C(CC(=CC1)COC)C=NO

Canonical_SMILES COCC1=CCC=C(C1)/C=N/O

InChI 1/C9H13NO2/c1-12-7-9-4-2-3-8(5-9)6-10-11/h3-4,6,11H,2,5,7H2,1H3

InChI_3D 1S/C9H13NO2/c1-12-7-9-4-2-3-8(5-9)6-10-11/h3-4,6,11H,2,5,7H2,1H3/b10-6+

AuxInfo 1/0/N:8,6,1,2,7,5,9,3,4,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;d2;s3;s1s2;s3s4;;s4;w5;s10;s8s9;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s11;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;2.6003,-.5013,0;;1.735,1.0052,0;2.8675,2.5129,0;.8675,2.5129,0;3.467,-.0025,0;4.3323,-.5038,0;1.8675,2.5129,0;.8675,-.9975,0;-.4337,1.2539,0;2.5996,-1.0013,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;2.8675,3.0129,0;2.8675,2.0129,0;3.3675,2.5129,0;.8675,3.0129,0;.3675,2.5129,0;4.7657,-.2544,0;

Duplicates CHEMBL107173_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	WZXUHKIZBJGNSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.7394
PSA	41.82
MR	47.8145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.46775
PM7_Total_Energy_ev	-2055.50161
PM7_Electronic_Energy_ev	-10873.85289
PM7_Dipole_Debye	2.08756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	214.84
PM7_COSMO_Volue_cubic_ang	213.57
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	2.314417124491814
OPENEYE_Name	(1~{E})-5-(methoxymethyl)cyclohexa-1,4-diene-1-carbaldehyde oxime
SMILES	C1=C(CC(=CC1)COC)C=NO
Canonical_SMILES	COCC1=CCC=C(C1)/C=N/O
InChI	1/C9H13NO2/c1-12-7-9-4-2-3-8(5-9)6-10-11/h3-4,6,11H,2,5,7H2,1H3
InChI_3D	1S/C9H13NO2/c1-12-7-9-4-2-3-8(5-9)6-10-11/h3-4,6,11H,2,5,7H2,1H3/b10-6+
AuxInfo	1/0/N:8,6,1,2,7,5,9,3,4,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;d2;s3;s1s2;s3s4;;s4;w5;s10;s8s9;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s11;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;2.6003,-.5013,0;;1.735,1.0052,0;2.8675,2.5129,0;.8675,2.5129,0;3.467,-.0025,0;4.3323,-.5038,0;1.8675,2.5129,0;.8675,-.9975,0;-.4337,1.2539,0;2.5996,-1.0013,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;2.8675,3.0129,0;2.8675,2.0129,0;3.3675,2.5129,0;.8675,3.0129,0;.3675,2.5129,0;4.7657,-.2544,0;
Duplicates	CHEMBL107173_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t0.sdf