CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5197 (2210)

Formula C₁₆H₁₁NO₃

MW 265.27

InChIKey ZFFUGPKCSIVPEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.1435

PSA 55.37

MR 78.771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.8074

PM7_Total_Energy_ev -3184.71546

PM7_Electronic_Energy_ev -21542.71675

PM7_Dipole_Debye 6.63831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 261.07

PM7_COSMO_Volue_cubic_ang 290.32

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 2.83019648055041

OPENEYE_Name 5-hydroxy-11-methyl-furo[2,3-c]acridin-6-one

SMILES c1ccc2c(c1)c(=O)c3c(n2C)c4ccoc4cc3O

Canonical_SMILES Oc1cc2occc2c2c1c(=O)c1ccccc1n2C

InChI 1/C16H11NO3/c1-17-11-5-3-2-4-9(11)16(19)14-12(18)8-13-10(15(14)17)6-7-20-13/h2-8,18H,1H3

InChI_3D 1S/C16H11NO3/c1-17-11-5-3-2-4-9(11)16(19)14-12(18)8-13-10(15(14)17)6-7-20-13/h2-8,18H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,9,8,11,14,13,10,12,15,17,20,18,19/rA:31nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s5;d3;;d4s9;d8s10;d6s8;s6d10;s9s10;;s11s12s16;d15;s7s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s20;/rC:;.0009,1.0112,0;.8689,-.502,0;.8753,1.5107,0;4.3426,2.5101,0;5.2178,-.008,0;6.0926,2.5101,0;4.3461,1.5014,0;1.7377,-.0031,0;3.4722,-.0076,0;1.7435,1.0042,0;3.4788,.9979,0;5.2177,.9946,0;4.3494,-.5121,0;2.6045,-.5048,0;2.616,2.5041,0;2.6126,1.5041,0;2.6023,-1.5048,0;6.0926,1.4998,0;4.3514,-1.5121,0;-.4332,-.2497,0;-.4314,1.2624,0;.8682,-1.002,0;.8776,2.0107,0;3.9884,2.863,0;5.6511,-.2575,0;6.4462,2.8637,0;2.116,2.5058,0;3.116,2.5024,0;2.6178,3.0041,0;4.7849,-1.7612,0;

Duplicates ChEBI5197

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5197.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5197.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5197.sdf

Formula	C₁₆H₁₁NO₃
MW	265.27
InChIKey	ZFFUGPKCSIVPEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.1435
PSA	55.37
MR	78.771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.8074
PM7_Total_Energy_ev	-3184.71546
PM7_Electronic_Energy_ev	-21542.71675
PM7_Dipole_Debye	6.63831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	261.07
PM7_COSMO_Volue_cubic_ang	290.32
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	2.83019648055041
OPENEYE_Name	5-hydroxy-11-methyl-furo[2,3-c]acridin-6-one
SMILES	c1ccc2c(c1)c(=O)c3c(n2C)c4ccoc4cc3O
Canonical_SMILES	Oc1cc2occc2c2c1c(=O)c1ccccc1n2C
InChI	1/C16H11NO3/c1-17-11-5-3-2-4-9(11)16(19)14-12(18)8-13-10(15(14)17)6-7-20-13/h2-8,18H,1H3
InChI_3D	1S/C16H11NO3/c1-17-11-5-3-2-4-9(11)16(19)14-12(18)8-13-10(15(14)17)6-7-20-13/h2-8,18H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,9,8,11,14,13,10,12,15,17,20,18,19/rA:31nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s5;d3;;d4s9;d8s10;d6s8;s6d10;s9s10;;s11s12s16;d15;s7s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s20;/rC:;.0009,1.0112,0;.8689,-.502,0;.8753,1.5107,0;4.3426,2.5101,0;5.2178,-.008,0;6.0926,2.5101,0;4.3461,1.5014,0;1.7377,-.0031,0;3.4722,-.0076,0;1.7435,1.0042,0;3.4788,.9979,0;5.2177,.9946,0;4.3494,-.5121,0;2.6045,-.5048,0;2.616,2.5041,0;2.6126,1.5041,0;2.6023,-1.5048,0;6.0926,1.4998,0;4.3514,-1.5121,0;-.4332,-.2497,0;-.4314,1.2624,0;.8682,-1.002,0;.8776,2.0107,0;3.9884,2.863,0;5.6511,-.2575,0;6.4462,2.8637,0;2.116,2.5058,0;3.116,2.5024,0;2.6178,3.0041,0;4.7849,-1.7612,0;
Duplicates	ChEBI5197
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5197.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5197.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5197.sdf