CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193824 (107146)

Formula C₁₃H₁₄N₂O₂

MW 230.27

InChIKey ZQJVLSOGSIIBCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.1505

PSA 45.33

MR 69.7917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.32981

PM7_Total_Energy_ev -2747.91145

PM7_Electronic_Energy_ev -17592.89818

PM7_Dipole_Debye 4.70307

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.105

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 256.8

PM7_COSMO_Volue_cubic_ang 271.96

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 8.105

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.121

PM7_Electronigativity_ev 4.121

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 2.131355547188755

OPENEYE_Name 1-(7-methoxy-2,4-dihydro-1~{H}-pyrrolo[2,3-b]indol-3-yl)ethanone

SMILES c1cc(cc2c1[nH]c3c2CCN3C(=O)C)OC

Canonical_SMILES COc1ccc2c(c1)c1CCN(c1[nH]2)C(=O)C

InChI 1/C13H14N2O2/c1-8(16)15-6-5-10-11-7-9(17-2)3-4-12(11)14-13(10)15/h3-4,7,14H,5-6H2,1-2H3

InChI_3D 1S/C13H14N2O2/c1-8(16)15-6-5-10-11-7-9(17-2)3-4-12(11)14-13(10)15/h3-4,7,14H,5-6H2,1-2H3

AuxInfo 1/0/N:12,13,2,1,10,11,3,9,7,5,4,6,8,14,15,16,17/rA:31nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;s5;s10;s9;;s6s8;s8s9s11;d9;s7s13;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;2.6984,1.3061,0;1.7415,-.0079,0;.0051,1.0055,0;3.2908,.4981,0;5.0537,.2275,0;3.2838,2.1191,0;4.2379,1.8138,0;4.9535,-.7675,0;-1.7269,1.0101,0;2.6967,-.3194,0;4.2422,.8118,0;5.9655,.6382,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;5.451,-.8176,0;4.456,-.7173,0;4.9034,-1.2649,0;-1.4781,.5764,0;-1.9758,1.4437,0;-2.1606,.7612,0;2.8509,-.795,0;

Duplicates ChEBI193824

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193824.sdf

Formula	C₁₃H₁₄N₂O₂
MW	230.27
InChIKey	ZQJVLSOGSIIBCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.1505
PSA	45.33
MR	69.7917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.32981
PM7_Total_Energy_ev	-2747.91145
PM7_Electronic_Energy_ev	-17592.89818
PM7_Dipole_Debye	4.70307
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.105
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	256.8
PM7_COSMO_Volue_cubic_ang	271.96
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	8.105
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.121
PM7_Electronigativity_ev	4.121
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	2.131355547188755
OPENEYE_Name	1-(7-methoxy-2,4-dihydro-1~{H}-pyrrolo[2,3-b]indol-3-yl)ethanone
SMILES	c1cc(cc2c1[nH]c3c2CCN3C(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)c1CCN(c1[nH]2)C(=O)C
InChI	1/C13H14N2O2/c1-8(16)15-6-5-10-11-7-9(17-2)3-4-12(11)14-13(10)15/h3-4,7,14H,5-6H2,1-2H3
InChI_3D	1S/C13H14N2O2/c1-8(16)15-6-5-10-11-7-9(17-2)3-4-12(11)14-13(10)15/h3-4,7,14H,5-6H2,1-2H3
AuxInfo	1/0/N:12,13,2,1,10,11,3,9,7,5,4,6,8,14,15,16,17/rA:31nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;s5;s10;s9;;s6s8;s8s9s11;d9;s7s13;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;2.6984,1.3061,0;1.7415,-.0079,0;.0051,1.0055,0;3.2908,.4981,0;5.0537,.2275,0;3.2838,2.1191,0;4.2379,1.8138,0;4.9535,-.7675,0;-1.7269,1.0101,0;2.6967,-.3194,0;4.2422,.8118,0;5.9655,.6382,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;5.451,-.8176,0;4.456,-.7173,0;4.9034,-1.2649,0;-1.4781,.5764,0;-1.9758,1.4437,0;-2.1606,.7612,0;2.8509,-.795,0;
Duplicates	ChEBI193824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193824.sdf