CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192634_t1 (106198)

Formula C₁₂H₁₂N₂O

MW 200.24

InChIKey JTIZONVOXFLCGE-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 0

Unbranched_Chain 2

Chiral_Centers 1

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 2.67

logP 3.3117

PSA 45.22

MR 60.4687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.19657

PM7_Total_Energy_ev -2301.2319

PM7_Electronic_Energy_ev -14223.28832

PM7_Dipole_Debye 4.68079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 223.49

PM7_COSMO_Volue_cubic_ang 237.89

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.4225

PM7_Electronigativity_ev 4.4225

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.4810993593809463

OPENEYE_Name (4~{S})-4-nitroso-2,3,4,9-tetrahydro-1~{H}-carbazole

SMILES c1ccc2c(c1)c3c([nH]2)CCCC3N=O

Canonical_SMILES O=N[C@H]1CCCc2c1c1ccccc1[nH]2

InChI 1/C12H12N2O/c15-14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,11,13H,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/h1-2,4-5,11,13H,3,6-7H2/t11-/m0/s1

AuxInfo 1/0/N:1,2,12,3,4,10,11,5,7,8,9,6,14,13,15/rA:27cCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;s10s11;s9;s7s8;d13;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s12;s14;/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;4.2708,-2.815,0;2.4666,1.122,0;3.6476,-3.5971,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.2047,-1.4474,0;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;

Duplicates ChEBI192634_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t1.sdf

Formula	C₁₂H₁₂N₂O
MW	200.24
InChIKey	JTIZONVOXFLCGE-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	0
Unbranched_Chain	2
Chiral_Centers	1
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	2.67
logP	3.3117
PSA	45.22
MR	60.4687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.19657
PM7_Total_Energy_ev	-2301.2319
PM7_Electronic_Energy_ev	-14223.28832
PM7_Dipole_Debye	4.68079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	223.49
PM7_COSMO_Volue_cubic_ang	237.89
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.4225
PM7_Electronigativity_ev	4.4225
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.4810993593809463
OPENEYE_Name	(4~{S})-4-nitroso-2,3,4,9-tetrahydro-1~{H}-carbazole
SMILES	c1ccc2c(c1)c3c([nH]2)CCCC3N=O
Canonical_SMILES	O=N[C@H]1CCCc2c1c1ccccc1[nH]2
InChI	1/C12H12N2O/c15-14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,11,13H,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/h1-2,4-5,11,13H,3,6-7H2/t11-/m0/s1
AuxInfo	1/0/N:1,2,12,3,4,10,11,5,7,8,9,6,14,13,15/rA:27cCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;s10s11;s9;s7s8;d13;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s12;s14;/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;4.2708,-2.815,0;2.4666,1.122,0;3.6476,-3.5971,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.2047,-1.4474,0;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;
Duplicates	ChEBI192634_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192634_t1.sdf