CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04014_t0 (4311)

Formula C₁₆H₁₁N₃O₃

MW 293.28

InChIKey OLUKILHGKRVDCT-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 3.7903

PSA 94.55

MR 86.2689

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.22994

PM7_Total_Energy_ev -3555.06896

PM7_Electronic_Energy_ev -24223.1821

PM7_Dipole_Debye 10.12278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 290.92

PM7_COSMO_Volue_cubic_ang 319.85

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 3.4997330024652915

OPENEYE_Name 9-nitro-7,12-dihydro-5~{H}-indolo[3,2-d][1]benzazepin-6-one

SMILES c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)[N+](=O)[O-])CC(=O)N2

Canonical_SMILES O=C1Nc2ccccc2c2c(C1)c1cc(ccc1[nH]2)[N](=O)O

InChI 1/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)/f/h17H

InChI_3D 1S/C16H12N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)(H,21,22)

AuxInfo 1/1/N:1,2,3,5,6,4,7,16,13,9,8,10,12,11,15,14,18,17,19,21,20,22/E:(21,22)/F:m/E:m/CRV:19.5/rA:33nCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s8;s4d8;d5s9;s6d7;s9d10;;s10s15;s11s14;s12s15;s13;s19;d15;d19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;/rC:;-.5,.866,0;1,0,0;4.6551,-.7289,0;0,1.7321,0;5.6014,-.4057,0;5.0416,1.2334,0;4.0953,.9102,0;1.5,.866,0;3.2219,1.3972,0;3.902,-.071,0;1,1.7321,0;5.7947,.5754,0;2.4888,.717,0;2.3209,2.9577,0;3.1472,2.3944,0;2.9092,-.1904,0;1.3653,2.6629,0;6.741,.8986,0;6.9343,1.8798,0;2.47,3.9465,0;7.4941,.2407,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;4.5585,-1.2195,0;-.25,2.1651,0;5.978,-.7347,0;5.1382,1.7239,0;3.3298,2.8598,0;3.6416,2.3198,0;2.6657,-.6271,0;1.0253,3.0294,0;

Duplicates DB04014_t0;DB04014_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04014_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04014_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04014_t0.sdf

Formula	C₁₆H₁₁N₃O₃
MW	293.28
InChIKey	OLUKILHGKRVDCT-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	3.7903
PSA	94.55
MR	86.2689
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.22994
PM7_Total_Energy_ev	-3555.06896
PM7_Electronic_Energy_ev	-24223.1821
PM7_Dipole_Debye	10.12278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	290.92
PM7_COSMO_Volue_cubic_ang	319.85
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	3.4997330024652915
OPENEYE_Name	9-nitro-7,12-dihydro-5~{H}-indolo[3,2-d][1]benzazepin-6-one
SMILES	c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)[N+](=O)[O-])CC(=O)N2
Canonical_SMILES	O=C1Nc2ccccc2c2c(C1)c1cc(ccc1[nH]2)[N](=O)O
InChI	1/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)/f/h17H
InChI_3D	1S/C16H12N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)(H,21,22)
AuxInfo	1/1/N:1,2,3,5,6,4,7,16,13,9,8,10,12,11,15,14,18,17,19,21,20,22/E:(21,22)/F:m/E:m/CRV:19.5/rA:33nCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s8;s4d8;d5s9;s6d7;s9d10;;s10s15;s11s14;s12s15;s13;s19;d15;d19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;/rC:;-.5,.866,0;1,0,0;4.6551,-.7289,0;0,1.7321,0;5.6014,-.4057,0;5.0416,1.2334,0;4.0953,.9102,0;1.5,.866,0;3.2219,1.3972,0;3.902,-.071,0;1,1.7321,0;5.7947,.5754,0;2.4888,.717,0;2.3209,2.9577,0;3.1472,2.3944,0;2.9092,-.1904,0;1.3653,2.6629,0;6.741,.8986,0;6.9343,1.8798,0;2.47,3.9465,0;7.4941,.2407,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;4.5585,-1.2195,0;-.25,2.1651,0;5.978,-.7347,0;5.1382,1.7239,0;3.3298,2.8598,0;3.6416,2.3198,0;2.6657,-.6271,0;1.0253,3.0294,0;
Duplicates	DB04014_t0;DB04014_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04014_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04014_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04014_t0.sdf