CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184245 (98976)

Formula C₁₆H₁₅NO₅

MW 301.3

InChIKey UTEAJHNFBCLZHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.1201

PSA 80.92

MR 84.006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.71581

PM7_Total_Energy_ev -3829.30395

PM7_Electronic_Energy_ev -27685.71568

PM7_Dipole_Debye 6.28868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 290.56

PM7_COSMO_Volue_cubic_ang 333.57

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 2.885704058815558

OPENEYE_Name 1,5-dihydroxy-3,4-dimethoxy-10-methyl-acridin-9-one

SMILES c1cc2c(c(c1)O)n(c3c(c2=O)c(cc(c3OC)OC)O)C

Canonical_SMILES COc1c(OC)cc(c2c1n(C)c1c(c2=O)cccc1O)O

InChI 1/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3

InChI_3D 1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,9,10,11,6,7,8,13,12,17,19,20,18,21,22/rA:37nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d5;d6;d3s7;d4s6;s4;s8d11;s5s6;;;;s7s8s14;d13;s9;s10;s11s15;s12s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:;.8679,.5079,0;0,-1.0057,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,-1.5033,0;4.3415,.5094,0;5.2158,-1.0053,0;4.3422,-1.5068,0;2.6012,.5067,0;2.6029,-2.5046,0;6.9478,-1.0071,0;5.2067,-3.0077,0;2.6038,-1.5046,0;2.5985,1.5067,0;.8676,-2.5033,0;4.3398,1.5094,0;6.0813,-1.5062,0;4.3412,-2.5068,0;-.4337,.2487,0;.8679,1.0079,0;-.4326,-1.2564,0;5.6486,.2525,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;7.1974,-1.4404,0;6.6983,-.5738,0;7.3811,-.7575,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;.4345,-2.7532,0;3.9063,1.7586,0;

Duplicates ChEBI184245

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184245.sdf

Formula	C₁₆H₁₅NO₅
MW	301.3
InChIKey	UTEAJHNFBCLZHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.1201
PSA	80.92
MR	84.006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.71581
PM7_Total_Energy_ev	-3829.30395
PM7_Electronic_Energy_ev	-27685.71568
PM7_Dipole_Debye	6.28868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	290.56
PM7_COSMO_Volue_cubic_ang	333.57
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	2.885704058815558
OPENEYE_Name	1,5-dihydroxy-3,4-dimethoxy-10-methyl-acridin-9-one
SMILES	c1cc2c(c(c1)O)n(c3c(c2=O)c(cc(c3OC)OC)O)C
Canonical_SMILES	COc1c(OC)cc(c2c1n(C)c1c(c2=O)cccc1O)O
InChI	1/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3
InChI_3D	1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,9,10,11,6,7,8,13,12,17,19,20,18,21,22/rA:37nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d5;d6;d3s7;d4s6;s4;s8d11;s5s6;;;;s7s8s14;d13;s9;s10;s11s15;s12s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:;.8679,.5079,0;0,-1.0057,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,-1.5033,0;4.3415,.5094,0;5.2158,-1.0053,0;4.3422,-1.5068,0;2.6012,.5067,0;2.6029,-2.5046,0;6.9478,-1.0071,0;5.2067,-3.0077,0;2.6038,-1.5046,0;2.5985,1.5067,0;.8676,-2.5033,0;4.3398,1.5094,0;6.0813,-1.5062,0;4.3412,-2.5068,0;-.4337,.2487,0;.8679,1.0079,0;-.4326,-1.2564,0;5.6486,.2525,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;7.1974,-1.4404,0;6.6983,-.5738,0;7.3811,-.7575,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;.4345,-2.7532,0;3.9063,1.7586,0;
Duplicates	ChEBI184245
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184245.sdf