CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3452 (1269)

Formula C₁₂H₁₁NO₄

MW 233.22

InChIKey DPXXJCMMMXZVSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.2758

PSA 49.69

MR 62.025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.18258

PM7_Total_Energy_ev -2988.47606

PM7_Electronic_Energy_ev -18425.8414

PM7_Dipole_Debye 3.40627

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 237.44

PM7_COSMO_Volue_cubic_ang 253.46

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.859085087284883

OPENEYE_Name 6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one

SMILES c1cc2c(c3c1c(cc(=O)n3C)OC)OCO2

Canonical_SMILES COc1cc(=O)n(c2c1ccc1c2OCO1)C

InChI 1/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3

InChI_3D 1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,7,10,3,5,8,9,4,6,13,14,17,15,16/rA:28nCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3d7;s7;;;;s4s9s11;d9;s5s10;s6s10;s8s12;s1;s2;s7;s10;s10;s11;s11;s11;s12;s12;s12;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0056,0;3.4726,1.0054,0;2.6012,1.5124,0;;.8679,-.4978,0;0,1.0056,0;3.817,2.5999,0;.8679,2.5134,0;.0014,-1.9975,0;.8679,1.5134,0;-.8675,1.5031,0;4.224,1.6775,0;2.814,2.4976,0;.8676,-1.4978,0;2.6037,-.9989,0;3.9079,-.2477,0;-.4327,-.2506,0;3.7146,3.0893,0;4.293,2.7529,0;1.3679,2.5134,0;.3679,2.5134,0;.8679,3.0134,0;-.2485,-1.5644,0;.2513,-2.4306,0;-.4317,-2.2474,0;

Duplicates ChEBI3452

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3452.sdf

Formula	C₁₂H₁₁NO₄
MW	233.22
InChIKey	DPXXJCMMMXZVSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.2758
PSA	49.69
MR	62.025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.18258
PM7_Total_Energy_ev	-2988.47606
PM7_Electronic_Energy_ev	-18425.8414
PM7_Dipole_Debye	3.40627
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	237.44
PM7_COSMO_Volue_cubic_ang	253.46
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.859085087284883
OPENEYE_Name	6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one
SMILES	c1cc2c(c3c1c(cc(=O)n3C)OC)OCO2
Canonical_SMILES	COc1cc(=O)n(c2c1ccc1c2OCO1)C
InChI	1/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
InChI_3D	1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,7,10,3,5,8,9,4,6,13,14,17,15,16/rA:28nCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3d7;s7;;;;s4s9s11;d9;s5s10;s6s10;s8s12;s1;s2;s7;s10;s10;s11;s11;s11;s12;s12;s12;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0056,0;3.4726,1.0054,0;2.6012,1.5124,0;;.8679,-.4978,0;0,1.0056,0;3.817,2.5999,0;.8679,2.5134,0;.0014,-1.9975,0;.8679,1.5134,0;-.8675,1.5031,0;4.224,1.6775,0;2.814,2.4976,0;.8676,-1.4978,0;2.6037,-.9989,0;3.9079,-.2477,0;-.4327,-.2506,0;3.7146,3.0893,0;4.293,2.7529,0;1.3679,2.5134,0;.3679,2.5134,0;.8679,3.0134,0;-.2485,-1.5644,0;.2513,-2.4306,0;-.4317,-2.2474,0;
Duplicates	ChEBI3452
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3452.sdf