CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192634_t0 (106197)

Formula C₁₂H₁₂N₂O

MW 200.24

InChIKey MYJLWCZBXSLDMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.6825

PSA 48.38

MR 60.1452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.97247

PM7_Total_Energy_ev -2302.23733

PM7_Electronic_Energy_ev -14163.90963

PM7_Dipole_Debye 4.07805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 223.78

PM7_COSMO_Volue_cubic_ang 233.81

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.2425

PM7_Electronigativity_ev 4.2425

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.222349209778985

OPENEYE_Name 1,2,3,9-tetrahydrocarbazol-4-one oxime

SMILES c1ccc2c(c1)c3c([nH]2)CCCC3=NO

Canonical_SMILES O/N=C/1CCCc2c1c1ccccc1[nH]2

InChI 1/C12H12N2O/c15-14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13,15H,3,6-7H2

InChI_3D 1S/C12H12N2O/c15-14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13,15H,3,6-7H2/b14-11+

AuxInfo 1/0/N:1,2,12,3,4,10,11,5,7,8,9,6,14,13,15/rA:27nCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;s10s11;w9;s7s8;s13;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;3.3132,-2.1344,0;2.4666,1.122,0;3.9755,-2.8836,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;2.4659,1.622,0;3.8166,-3.3577,0;

Duplicates ChEBI192634_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t0.sdf

Formula	C₁₂H₁₂N₂O
MW	200.24
InChIKey	MYJLWCZBXSLDMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.6825
PSA	48.38
MR	60.1452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.97247
PM7_Total_Energy_ev	-2302.23733
PM7_Electronic_Energy_ev	-14163.90963
PM7_Dipole_Debye	4.07805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	223.78
PM7_COSMO_Volue_cubic_ang	233.81
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.2425
PM7_Electronigativity_ev	4.2425
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.222349209778985
OPENEYE_Name	1,2,3,9-tetrahydrocarbazol-4-one oxime
SMILES	c1ccc2c(c1)c3c([nH]2)CCCC3=NO
Canonical_SMILES	O/N=C/1CCCc2c1c1ccccc1[nH]2
InChI	1/C12H12N2O/c15-14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13,15H,3,6-7H2
InChI_3D	1S/C12H12N2O/c15-14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13,15H,3,6-7H2/b14-11+
AuxInfo	1/0/N:1,2,12,3,4,10,11,5,7,8,9,6,14,13,15/rA:27nCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;s10s11;w9;s7s8;s13;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;3.3132,-2.1344,0;2.4666,1.122,0;3.9755,-2.8836,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;2.4659,1.622,0;3.8166,-3.3577,0;
Duplicates	ChEBI192634_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t0.sdf