CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194864 (2537514)

Formula C₂₀H₁₅NO₄

MW 333.34

InChIKey CTDGQNSCNVWLDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -38.51633

PM7_Total_Energy_ev -4023.84116

PM7_Electronic_Energy_ev -29431.71928

PM7_Dipole_Debye 2.26451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -1.462

PM7_COSMO_Area_square_ang 329.5

PM7_COSMO_Volue_cubic_ang 368.65

PM7_Electron_Affinity_ev 1.462

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.127

PM7_Global_Hardness_ev 3.5635

PM7_Global_Softness_ev 0.28062298302230954

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -0.890875

PM7_Electrophilicity_ev 3.5436579556615686

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

SMILES c1cc2c3cc(c(cc3ncc2c4c1cc5c(c4)OCO5)OC)OC

Canonical_SMILES COc1cc2ncc3c(c2cc1OC)ccc1c3cc2OCOc2c1

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

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

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,18,8,9,10,11,12,13,16,17,14,15,21,24,25,22,23/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;s2;d4s8;d5s9;s7d9s10;d6s11;s3;s4d14;s5;s6d16;;;;d7s13;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,.866,0;2.5,-.866,0;-1.5,-2.5981,0;-.5,-4.3301,0;1.5,-2.5981,0;1,0,0;0,-1.7321,0;1.5,-.866,0;-.5,-2.5981,0;1,-1.7321,0;0,-3.4641,0;2.5,.866,0;3,0,0;-2,-3.4641,0;-1.5,-4.3301,0;4.0827,1.2024,0;-3.5,-2.5981,0;-3,-5.1962,0;1,-3.4641,0;3.1691,1.6092,0;3.9781,.2079,0;-3,-3.4641,0;-2,-5.1962,0;-.25,.433,0;-1,-.866,0;1.25,1.299,0;2.75,-1.299,0;-1.75,-2.1651,0;-.25,-4.7631,0;2,-2.5981,0;4.2372,1.678,0;4.5717,1.0985,0;-3.067,-2.3481,0;-3.933,-2.8481,0;-3.75,-2.1651,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;

Duplicates CHEMBL5194864

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194864.sdf

Formula	C₂₀H₁₅NO₄
MW	333.34
InChIKey	CTDGQNSCNVWLDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-38.51633
PM7_Total_Energy_ev	-4023.84116
PM7_Electronic_Energy_ev	-29431.71928
PM7_Dipole_Debye	2.26451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-1.462
PM7_COSMO_Area_square_ang	329.5
PM7_COSMO_Volue_cubic_ang	368.65
PM7_Electron_Affinity_ev	1.462
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.127
PM7_Global_Hardness_ev	3.5635
PM7_Global_Softness_ev	0.28062298302230954
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-0.890875
PM7_Electrophilicity_ev	3.5436579556615686
OPENEYE_Name	2,3-dimethoxy-[1,3]benzodioxolo[5,6-i]phenanthridine
SMILES	c1cc2c3cc(c(cc3ncc2c4c1cc5c(c4)OCO5)OC)OC
Canonical_SMILES	COc1cc2ncc3c(c2cc1OC)ccc1c3cc2OCOc2c1
InChI	1/C20H15NO4/c1-22-17-7-14-12-4-3-11-5-19-20(25-10-24-19)6-13(11)15(12)9-21-16(14)8-18(17)23-2/h3-9H,10H2,1-2H3
InChI_3D	1S/C20H15NO4/c1-22-17-7-14-12-4-3-11-5-19-20(25-10-24-19)6-13(11)15(12)9-21-16(14)8-18(17)23-2/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,18,8,9,10,11,12,13,16,17,14,15,21,24,25,22,23/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;s2;d4s8;d5s9;s7d9s10;d6s11;s3;s4d14;s5;s6d16;;;;d7s13;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,.866,0;2.5,-.866,0;-1.5,-2.5981,0;-.5,-4.3301,0;1.5,-2.5981,0;1,0,0;0,-1.7321,0;1.5,-.866,0;-.5,-2.5981,0;1,-1.7321,0;0,-3.4641,0;2.5,.866,0;3,0,0;-2,-3.4641,0;-1.5,-4.3301,0;4.0827,1.2024,0;-3.5,-2.5981,0;-3,-5.1962,0;1,-3.4641,0;3.1691,1.6092,0;3.9781,.2079,0;-3,-3.4641,0;-2,-5.1962,0;-.25,.433,0;-1,-.866,0;1.25,1.299,0;2.75,-1.299,0;-1.75,-2.1651,0;-.25,-4.7631,0;2,-2.5981,0;4.2372,1.678,0;4.5717,1.0985,0;-3.067,-2.3481,0;-3.933,-2.8481,0;-3.75,-2.1651,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;
Duplicates	CHEMBL5194864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194864.sdf