CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31917 (9898)

Formula C₂₀H₁₅NO₄

MW 333.34

InChIKey JGUNQXPMULKFNY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.2871

PSA 49.81

MR 95.802

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.90498

PM7_Total_Energy_ev -4023.93709

PM7_Electronic_Energy_ev -29597.21703

PM7_Dipole_Debye 4.37548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 329.76

PM7_COSMO_Volue_cubic_ang 368.01

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 6.987

PM7_Global_Hardness_ev 3.4935

PM7_Global_Softness_ev 0.2862458852154

PM7_Chemical_Potential_ev -4.8455

PM7_Electronigativity_ev 4.8455

PM7_Back_Donation_Energy_ev -0.873375

PM7_Electrophilicity_ev 3.360364999284385

OPENEYE_Name 1,2-dimethoxy-[1,3]benzodioxolo[6,5-c]phenanthridine

SMILES c1cc2c3ccc(c(c3cnc2c4c1cc5c(c4)OCO5)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1cnc1c2ccc2c1cc1OCOc1c2

InChI 1/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3

InChI_3D 1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,18,8,9,10,11,12,16,14,15,13,17,21,24,25,22,23/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1d5;s3;s2d9;d6s8;d7s9;s10s11;s5;s6d14;s4;s12d16;;;;s7d13;s14s18;s15s18;s16s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,-3.4641,0;1,0,0;-.5,-2.5981,0;0,-1.7321,0;1.5,-.866,0;0,-3.4641,0;1,-1.7321,0;2.5,.866,0;3,0,0;-1.5,-4.3301,0;-.5,-4.3301,0;4.0827,1.2024,0;-3,-5.1962,0;-.5,-6.0622,0;1.5,-2.5981,0;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;1.25,-3.8971,0;4.2372,1.678,0;4.5718,1.0985,0;-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 ChEBI31917

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31917.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31917.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31917.sdf

Formula	C₂₀H₁₅NO₄
MW	333.34
InChIKey	JGUNQXPMULKFNY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.2871
PSA	49.81
MR	95.802
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.90498
PM7_Total_Energy_ev	-4023.93709
PM7_Electronic_Energy_ev	-29597.21703
PM7_Dipole_Debye	4.37548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	329.76
PM7_COSMO_Volue_cubic_ang	368.01
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	6.987
PM7_Global_Hardness_ev	3.4935
PM7_Global_Softness_ev	0.2862458852154
PM7_Chemical_Potential_ev	-4.8455
PM7_Electronigativity_ev	4.8455
PM7_Back_Donation_Energy_ev	-0.873375
PM7_Electrophilicity_ev	3.360364999284385
OPENEYE_Name	1,2-dimethoxy-[1,3]benzodioxolo[6,5-c]phenanthridine
SMILES	c1cc2c3ccc(c(c3cnc2c4c1cc5c(c4)OCO5)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1cnc1c2ccc2c1cc1OCOc1c2
InChI	1/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3
InChI_3D	1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,18,8,9,10,11,12,16,14,15,13,17,21,24,25,22,23/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1d5;s3;s2d9;d6s8;d7s9;s10s11;s5;s6d14;s4;s12d16;;;;s7d13;s14s18;s15s18;s16s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,-3.4641,0;1,0,0;-.5,-2.5981,0;0,-1.7321,0;1.5,-.866,0;0,-3.4641,0;1,-1.7321,0;2.5,.866,0;3,0,0;-1.5,-4.3301,0;-.5,-4.3301,0;4.0827,1.2024,0;-3,-5.1962,0;-.5,-6.0622,0;1.5,-2.5981,0;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;1.25,-3.8971,0;4.2372,1.678,0;4.5718,1.0985,0;-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	ChEBI31917
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31917.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31917.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31917.sdf