CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178693 (94802)

Formula C₁₆H₁₅NO₂

MW 253.3

InChIKey OZYJBMQHTNVEAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.1075

PSA 31.23

MR 76.96

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.40316

PM7_Total_Energy_ev -2944.42815

PM7_Electronic_Energy_ev -20180.43438

PM7_Dipole_Debye 2.65459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 282.51

PM7_COSMO_Volue_cubic_ang 304.91

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.577834294752512

OPENEYE_Name ethyl 3-methylcarbazole-9-carboxylate

SMILES c1ccc2c(c1)c3cc(ccc3n2C(=O)OCC)C

Canonical_SMILES CCOC(=O)n1c2ccc(cc2c2c1cccc2)C

InChI 1/C16H15NO2/c1-3-19-16(18)17-14-7-5-4-6-12(14)13-10-11(2)8-9-15(13)17/h4-10H,3H2,1-2H3

InChI_3D 1S/C16H15NO2/c1-3-19-16(18)17-14-7-5-4-6-12(14)13-10-11(2)8-9-15(13)17/h4-10H,3H2,1-2H3

AuxInfo 1/0/N:15,14,16,1,2,3,5,4,6,7,10,8,9,11,12,13,17,18,19/rA:34nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;;s10;;s15;s11s12s13;d13;s13s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;2.4652,2.122,0;5.2851,-1.7356,0;1.5958,4.6208,0;1.5971,3.6208,0;2.4666,1.122,0;3.3306,2.6232,0;1.5985,2.6208,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;4.9105,-2.0667,0;5.6598,-1.4045,0;5.6163,-2.1102,0;1.0958,4.6201,0;2.0958,4.6215,0;1.5951,5.1208,0;2.0971,3.6215,0;1.0971,3.6201,0;

Duplicates ChEBI178693

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178693.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178693.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178693.sdf

Formula	C₁₆H₁₅NO₂
MW	253.3
InChIKey	OZYJBMQHTNVEAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.1075
PSA	31.23
MR	76.96
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.40316
PM7_Total_Energy_ev	-2944.42815
PM7_Electronic_Energy_ev	-20180.43438
PM7_Dipole_Debye	2.65459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	282.51
PM7_COSMO_Volue_cubic_ang	304.91
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.577834294752512
OPENEYE_Name	ethyl 3-methylcarbazole-9-carboxylate
SMILES	c1ccc2c(c1)c3cc(ccc3n2C(=O)OCC)C
Canonical_SMILES	CCOC(=O)n1c2ccc(cc2c2c1cccc2)C
InChI	1/C16H15NO2/c1-3-19-16(18)17-14-7-5-4-6-12(14)13-10-11(2)8-9-15(13)17/h4-10H,3H2,1-2H3
InChI_3D	1S/C16H15NO2/c1-3-19-16(18)17-14-7-5-4-6-12(14)13-10-11(2)8-9-15(13)17/h4-10H,3H2,1-2H3
AuxInfo	1/0/N:15,14,16,1,2,3,5,4,6,7,10,8,9,11,12,13,17,18,19/rA:34nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;;s10;;s15;s11s12s13;d13;s13s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;2.4652,2.122,0;5.2851,-1.7356,0;1.5958,4.6208,0;1.5971,3.6208,0;2.4666,1.122,0;3.3306,2.6232,0;1.5985,2.6208,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;4.9105,-2.0667,0;5.6598,-1.4045,0;5.6163,-2.1102,0;1.0958,4.6201,0;2.0958,4.6215,0;1.5951,5.1208,0;2.0971,3.6215,0;1.0971,3.6201,0;
Duplicates	ChEBI178693
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178693.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178693.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178693.sdf