CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2804 (835)

Formula C₁₆H₁₅NO₄

MW 285.3

InChIKey ATBZZQPALSPNMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.4145

PSA 60.69

MR 81.983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.91657

PM7_Total_Energy_ev -3534.11161

PM7_Electronic_Energy_ev -24943.80438

PM7_Dipole_Debye 4.99036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 288.31

PM7_COSMO_Volue_cubic_ang 321.54

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 2.751178821470245

OPENEYE_Name 1-hydroxy-2,3-dimethoxy-10-methyl-acridin-9-one

SMILES c1ccc2c(c1)c(=O)c3c(n2C)cc(c(c3O)OC)OC

Canonical_SMILES COc1cc2c(c(c1OC)O)c(=O)c1c(n2C)cccc1

InChI 1/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3

InChI_3D 1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,6,8,9,10,7,13,11,12,17,18,19,20,21/rA:36nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d4s6;d5s7;s5;d7;d10s11;s6s7;;;;s8s9s14;d13;s11;s10s15;s12s16;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;4.3415,.5094,0;5.2154,.0028,0;2.6012,.5067,0;2.6029,-2.5046,0;6.9479,-1.0071,0;6.0824,1.5022,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3398,1.5094,0;6.0813,-1.5062,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;3.9063,1.7586,0;

Duplicates ChEBI2804

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2804.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2804.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2804.sdf

Formula	C₁₆H₁₅NO₄
MW	285.3
InChIKey	ATBZZQPALSPNMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.4145
PSA	60.69
MR	81.983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.91657
PM7_Total_Energy_ev	-3534.11161
PM7_Electronic_Energy_ev	-24943.80438
PM7_Dipole_Debye	4.99036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	288.31
PM7_COSMO_Volue_cubic_ang	321.54
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	2.751178821470245
OPENEYE_Name	1-hydroxy-2,3-dimethoxy-10-methyl-acridin-9-one
SMILES	c1ccc2c(c1)c(=O)c3c(n2C)cc(c(c3O)OC)OC
Canonical_SMILES	COc1cc2c(c(c1OC)O)c(=O)c1c(n2C)cccc1
InChI	1/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3
InChI_3D	1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,6,8,9,10,7,13,11,12,17,18,19,20,21/rA:36nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d4s6;d5s7;s5;d7;d10s11;s6s7;;;;s8s9s14;d13;s11;s10s15;s12s16;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;4.3415,.5094,0;5.2154,.0028,0;2.6012,.5067,0;2.6029,-2.5046,0;6.9479,-1.0071,0;6.0824,1.5022,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3398,1.5094,0;6.0813,-1.5062,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;3.9063,1.7586,0;
Duplicates	ChEBI2804
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2804.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2804.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2804.sdf