CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5541 (2339)

Formula C₁₇H₁₃NO₃

MW 279.29

InChIKey COBBNRKBTCBWQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 2.9342

PSA 40.46

MR 80.969

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.21797

PM7_Total_Energy_ev -3333.95598

PM7_Electronic_Energy_ev -22744.87352

PM7_Dipole_Debye 6.84127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 286.02

PM7_COSMO_Volue_cubic_ang 317.16

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 2.5934541007104572

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-1-methyl-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)cc(n2C)c3ccc4c(c3)OCO4

Canonical_SMILES Cn1c(cc(=O)c2c1cccc2)c1ccc2c(c1)OCO2

InChI 1/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3

InChI_3D 1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3

AuxInfo 1/0/N:17,1,2,3,5,4,6,7,13,16,8,9,10,14,15,11,12,18,19,20,21/rA:34nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;s8d13;s9s13;;;s10s14s17;d15;s11s16;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s17;/rC:;0,1.0089,0;.8707,-.4993,0;5.0118,2.8741,0;.8707,1.5185,0;5.8832,3.3761,0;5.8696,1.3646,0;5.005,1.8683,0;1.7371,0,0;1.7414,1.0089,0;6.7477,2.8624,0;6.7409,1.8553,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;8.2941,2.3484,0;2.6154,2.5125,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.7076,3.1669,0;7.6966,1.5376,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.5797,3.1257,0;.8707,2.0185,0;5.8865,3.8761,0;5.866,.8646,0;3.9121,-.2597,0;8.6679,2.6804,0;8.6634,2.0113,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;

Duplicates ChEBI5541

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5541.sdf

Formula	C₁₇H₁₃NO₃
MW	279.29
InChIKey	COBBNRKBTCBWQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	2.9342
PSA	40.46
MR	80.969
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.21797
PM7_Total_Energy_ev	-3333.95598
PM7_Electronic_Energy_ev	-22744.87352
PM7_Dipole_Debye	6.84127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	286.02
PM7_COSMO_Volue_cubic_ang	317.16
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	2.5934541007104572
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-1-methyl-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)cc(n2C)c3ccc4c(c3)OCO4
Canonical_SMILES	Cn1c(cc(=O)c2c1cccc2)c1ccc2c(c1)OCO2
InChI	1/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3
InChI_3D	1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3
AuxInfo	1/0/N:17,1,2,3,5,4,6,7,13,16,8,9,10,14,15,11,12,18,19,20,21/rA:34nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;s8d13;s9s13;;;s10s14s17;d15;s11s16;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s17;/rC:;0,1.0089,0;.8707,-.4993,0;5.0118,2.8741,0;.8707,1.5185,0;5.8832,3.3761,0;5.8696,1.3646,0;5.005,1.8683,0;1.7371,0,0;1.7414,1.0089,0;6.7477,2.8624,0;6.7409,1.8553,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;8.2941,2.3484,0;2.6154,2.5125,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.7076,3.1669,0;7.6966,1.5376,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.5797,3.1257,0;.8707,2.0185,0;5.8865,3.8761,0;5.866,.8646,0;3.9121,-.2597,0;8.6679,2.6804,0;8.6634,2.0113,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;
Duplicates	ChEBI5541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5541.sdf