CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04608 (4918)

Formula C₂₀H₁₂N₂O₃

MW 328.33

InChIKey IAUZTOZLTFSMIE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.3332

PSA 85.95

MR 98.8464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.12239

PM7_Total_Energy_ev -3876.01302

PM7_Electronic_Energy_ev -28507.43122

PM7_Dipole_Debye 3.85199

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -1.599

PM7_COSMO_Area_square_ang 320.09

PM7_COSMO_Volue_cubic_ang 362.11

PM7_Electron_Affinity_ev 1.599

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 3.7303290848750175

OPENEYE_Name 9-hydroxy-4-phenyl-6~{H}-pyrrolo[3,4-c]carbazole-1,3-dione

SMILES c1ccc(cc1)c2cc3c(c4cc(ccc4[nH]3)O)c5c2C(=O)NC5=O

Canonical_SMILES Oc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1

InChI 1/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)/f/h22H

InChI_3D 1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,12,18,13,10,16,17,11,15,14,20,19,21,22,25,24,23/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;s10;d4s5;d9s12;s11;s13d14;s6d10;s9d11;s7d8;s14;s15;s16s17;s19s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.6092,7.7566,0;1.0214,8.5656,0;-.3799,7.5476,0;.866,4.2604,0;.2079,6.7385,0;0,5.7604,0;0,2.0104,0;0,3.7604,0;-.866,5.2604,0;-.866,4.2604,0;1.2024,6.8431,0;.866,5.2604,0;.0269,8.4611,0;-1.8171,5.5694,0;-1.8171,3.9514,0;1.6092,5.9295,0;-2.4049,4.7604,0;-2.1261,6.5205,0;-2.1261,3.0003,0;-.5609,9.2701,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1064,7.8089,0;1.2248,9.0224,0;-.8771,7.4953,0;1.299,4.0104,0;2.0982,5.8256,0;-2.9049,4.7604,0;-1.0582,9.2179,0;

Duplicates DB04608

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04608.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04608.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04608.sdf

Formula	C₂₀H₁₂N₂O₃
MW	328.33
InChIKey	IAUZTOZLTFSMIE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.3332
PSA	85.95
MR	98.8464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.12239
PM7_Total_Energy_ev	-3876.01302
PM7_Electronic_Energy_ev	-28507.43122
PM7_Dipole_Debye	3.85199
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-1.599
PM7_COSMO_Area_square_ang	320.09
PM7_COSMO_Volue_cubic_ang	362.11
PM7_Electron_Affinity_ev	1.599
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	3.7303290848750175
OPENEYE_Name	9-hydroxy-4-phenyl-6~{H}-pyrrolo[3,4-c]carbazole-1,3-dione
SMILES	c1ccc(cc1)c2cc3c(c4cc(ccc4[nH]3)O)c5c2C(=O)NC5=O
Canonical_SMILES	Oc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1
InChI	1/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)/f/h22H
InChI_3D	1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,12,18,13,10,16,17,11,15,14,20,19,21,22,25,24,23/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;s10;d4s5;d9s12;s11;s13d14;s6d10;s9d11;s7d8;s14;s15;s16s17;s19s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.6092,7.7566,0;1.0214,8.5656,0;-.3799,7.5476,0;.866,4.2604,0;.2079,6.7385,0;0,5.7604,0;0,2.0104,0;0,3.7604,0;-.866,5.2604,0;-.866,4.2604,0;1.2024,6.8431,0;.866,5.2604,0;.0269,8.4611,0;-1.8171,5.5694,0;-1.8171,3.9514,0;1.6092,5.9295,0;-2.4049,4.7604,0;-2.1261,6.5205,0;-2.1261,3.0003,0;-.5609,9.2701,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1064,7.8089,0;1.2248,9.0224,0;-.8771,7.4953,0;1.299,4.0104,0;2.0982,5.8256,0;-2.9049,4.7604,0;-1.0582,9.2179,0;
Duplicates	DB04608
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04608.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04608.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04608.sdf