CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6735 (3016)

Formula C₁₇H₁₅NO₅

MW 313.31

InChIKey PEWWLIQAXYMMAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.4376

PSA 58.92

MR 86.023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.64365

PM7_Total_Energy_ev -3950.73481

PM7_Electronic_Energy_ev -29306.05086

PM7_Dipole_Debye 4.90095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 301.62

PM7_COSMO_Volue_cubic_ang 342.57

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 2.6493059825096066

OPENEYE_Name 4,5-dimethoxy-11-methyl-[1,3]dioxolo[4,5-c]acridin-6-one

SMILES c1ccc2c(c1)c(=O)c3c(n2C)c4c(c(c3OC)OC)OCO4

Canonical_SMILES COc1c(OC)c2OCOc2c2c1c(=O)c1c(n2C)cccc1

InChI 1/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3

InChI_3D 1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,3,4,14,5,7,6,8,13,11,9,12,10,18,19,22,23,20,21/rA:38nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;d9;s6;s10d11;s5s6;;;;;s7s8s15;d13;s9s14;s10s14;s11s16;s12s17;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;.0009,1.0112,0;.8689,-.502,0;.8753,1.5107,0;1.7377,-.0031,0;3.4722,-.0076,0;1.7435,1.0042,0;3.4788,.9979,0;4.3461,1.5014,0;5.2177,.9946,0;4.3494,-.5121,0;5.2178,-.008,0;2.6045,-.5048,0;6.0926,2.5101,0;2.616,2.5041,0;5.2184,-2.0104,0;6.9499,-.0059,0;2.6126,1.5041,0;2.6023,-1.5048,0;4.3426,2.5101,0;6.0926,1.4998,0;4.3514,-1.5121,0;6.0844,-.5069,0;-.4332,-.2497,0;-.4314,1.2624,0;.8682,-1.002,0;.8776,2.0107,0;6.0926,3.0101,0;6.5926,2.5101,0;2.116,2.5058,0;3.116,2.5024,0;2.6178,3.0041,0;5.4676,-1.5768,0;4.9693,-2.4439,0;5.652,-2.2595,0;6.6993,.4268,0;7.2004,-.4386,0;7.3826,.2447,0;

Duplicates ChEBI6735

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6735.sdf

Formula	C₁₇H₁₅NO₅
MW	313.31
InChIKey	PEWWLIQAXYMMAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.4376
PSA	58.92
MR	86.023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.64365
PM7_Total_Energy_ev	-3950.73481
PM7_Electronic_Energy_ev	-29306.05086
PM7_Dipole_Debye	4.90095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	301.62
PM7_COSMO_Volue_cubic_ang	342.57
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	2.6493059825096066
OPENEYE_Name	4,5-dimethoxy-11-methyl-[1,3]dioxolo[4,5-c]acridin-6-one
SMILES	c1ccc2c(c1)c(=O)c3c(n2C)c4c(c(c3OC)OC)OCO4
Canonical_SMILES	COc1c(OC)c2OCOc2c2c1c(=O)c1c(n2C)cccc1
InChI	1/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3
InChI_3D	1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,3,4,14,5,7,6,8,13,11,9,12,10,18,19,22,23,20,21/rA:38nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;d9;s6;s10d11;s5s6;;;;;s7s8s15;d13;s9s14;s10s14;s11s16;s12s17;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;.0009,1.0112,0;.8689,-.502,0;.8753,1.5107,0;1.7377,-.0031,0;3.4722,-.0076,0;1.7435,1.0042,0;3.4788,.9979,0;4.3461,1.5014,0;5.2177,.9946,0;4.3494,-.5121,0;5.2178,-.008,0;2.6045,-.5048,0;6.0926,2.5101,0;2.616,2.5041,0;5.2184,-2.0104,0;6.9499,-.0059,0;2.6126,1.5041,0;2.6023,-1.5048,0;4.3426,2.5101,0;6.0926,1.4998,0;4.3514,-1.5121,0;6.0844,-.5069,0;-.4332,-.2497,0;-.4314,1.2624,0;.8682,-1.002,0;.8776,2.0107,0;6.0926,3.0101,0;6.5926,2.5101,0;2.116,2.5058,0;3.116,2.5024,0;2.6178,3.0041,0;5.4676,-1.5768,0;4.9693,-2.4439,0;5.652,-2.2595,0;6.6993,.4268,0;7.2004,-.4386,0;7.3826,.2447,0;
Duplicates	ChEBI6735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6735.sdf