CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31141 (9147)

Formula C₂₁H₁₇NO₅

MW 363.37

InChIKey IHTXRYTWDARUKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

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 3.47

logP 3.5908

PSA 58.92

MR 103.529

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.71797

PM7_Total_Energy_ev -4469.15646

PM7_Electronic_Energy_ev -34853.80794

PM7_Dipole_Debye 3.77177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.167

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 349.32

PM7_COSMO_Volue_cubic_ang 399.23

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 8.167

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 3.003423897732075

OPENEYE_Name 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[6,5-c]phenanthridin-13-one

SMILES c1cc2c3ccc(c(c3c(=O)n(c2c4c1cc5c(c4)OCO5)C)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2

InChI 1/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3

InChI_3D 1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,18,7,9,10,8,15,13,14,11,12,16,17,22,23,26,27,24,25/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s5;s6d13;s4;s11d15;s11;;;;;s12s17s19;d17;s13s18;s14s18;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;2.5,.866,0;3,0,0;-1.5,-4.3301,0;-.5,-4.3301,0;1,-3.4641,0;4.0827,1.2024,0;3.25,-2.5981,0;-3,-5.1962,0;-.5,-6.0622,0;1.5,-2.5981,0;1.5,-4.3301,0;3.1691,1.6092,0;3.9781,.2079,0;-2,-5.1962,0;0,-5.1962,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;4.2372,1.678,0;4.5718,1.0985,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-.933,-5.8122,0;-.067,-6.3122,0;-.75,-6.4952,0;

Duplicates ChEBI31141

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31141.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31141.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31141.sdf

Formula	C₂₁H₁₇NO₅
MW	363.37
InChIKey	IHTXRYTWDARUKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
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	3.47
logP	3.5908
PSA	58.92
MR	103.529
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.71797
PM7_Total_Energy_ev	-4469.15646
PM7_Electronic_Energy_ev	-34853.80794
PM7_Dipole_Debye	3.77177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.167
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	349.32
PM7_COSMO_Volue_cubic_ang	399.23
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	8.167
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	3.003423897732075
OPENEYE_Name	1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[6,5-c]phenanthridin-13-one
SMILES	c1cc2c3ccc(c(c3c(=O)n(c2c4c1cc5c(c4)OCO5)C)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2
InChI	1/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3
InChI_3D	1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,18,7,9,10,8,15,13,14,11,12,16,17,22,23,26,27,24,25/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s5;s6d13;s4;s11d15;s11;;;;;s12s17s19;d17;s13s18;s14s18;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;2.5,.866,0;3,0,0;-1.5,-4.3301,0;-.5,-4.3301,0;1,-3.4641,0;4.0827,1.2024,0;3.25,-2.5981,0;-3,-5.1962,0;-.5,-6.0622,0;1.5,-2.5981,0;1.5,-4.3301,0;3.1691,1.6092,0;3.9781,.2079,0;-2,-5.1962,0;0,-5.1962,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;4.2372,1.678,0;4.5718,1.0985,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-.933,-5.8122,0;-.067,-6.3122,0;-.75,-6.4952,0;
Duplicates	ChEBI31141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31141.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31141.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31141.sdf