CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08665_t0 (8289)

Formula C₁₅H₁₄N₄O₃

MW 298.3

InChIKey YCFJZPGDTZVVSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 2.7931

PSA 89.48

MR 84.8855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.54891

PM7_Total_Energy_ev -3658.39968

PM7_Electronic_Energy_ev -26473.97593

PM7_Dipole_Debye 3.4514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 296.43

PM7_COSMO_Volue_cubic_ang 334.31

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.37

PM7_Global_Hardness_ev 3.685

PM7_Global_Softness_ev 0.27137042062415195

PM7_Chemical_Potential_ev -5.16

PM7_Electronigativity_ev 5.16

PM7_Back_Donation_Energy_ev -0.92125

PM7_Electrophilicity_ev 3.6127001356852104

OPENEYE_Name 11-ethyl-6-methyl-9-nitro-pyrido[3,2-c][1,5]benzodiazepin-5-one

SMILES c1cc2c(nc1)N(c3cc(ccc3N(C2=O)C)[N+](=O)[O-])CC

Canonical_SMILES CCn1c2ncccc2c(=O)n(c2c1cc(cc2)[N](=O)O)C

InChI 1/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3

InChI_3D 1S/C15H15N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3,(H,21,22)

AuxInfo 1/0/N:13,14,15,1,2,4,3,6,5,10,7,8,9,11,12,16,18,17,19,21,20,22/E:(21,22)/CRV:19.5/rA:36nCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s5d8;s4d5;d7;s7;;;s13;d6s11;s9s11s15;s8s12s14;s10;s19;d12;d19;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;.7377,.6898,0;4.9146,.7195,0;5.6612,.0428,0;4.4941,-1.2472,0;.2313,-.9837,0;1.6999,.3997,0;3.962,.4062,0;3.7517,-.5772,0;5.451,-.9405,0;1.9312,-.584,0;2.3292,1.193,0;2.8534,-3.0154,0;3.7665,2.0957,0;2.849,-2.0154,0;1.2003,-1.2778,0;2.8446,-1.0154,0;3.3333,1.1944,0;6.1924,-1.6115,0;7.1443,-1.305,0;1.8935,2.0931,0;5.982,-2.5891,0;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;6.1371,.1963,0;4.3889,-1.736,0;-.1333,-1.3258,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;4.2172,1.8791,0;3.3159,2.3123,0;3.9831,2.5463,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates DB08665_t0;DB08665_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08665_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08665_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08665_t0.sdf

Formula	C₁₅H₁₄N₄O₃
MW	298.3
InChIKey	YCFJZPGDTZVVSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	2.7931
PSA	89.48
MR	84.8855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.54891
PM7_Total_Energy_ev	-3658.39968
PM7_Electronic_Energy_ev	-26473.97593
PM7_Dipole_Debye	3.4514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	296.43
PM7_COSMO_Volue_cubic_ang	334.31
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.37
PM7_Global_Hardness_ev	3.685
PM7_Global_Softness_ev	0.27137042062415195
PM7_Chemical_Potential_ev	-5.16
PM7_Electronigativity_ev	5.16
PM7_Back_Donation_Energy_ev	-0.92125
PM7_Electrophilicity_ev	3.6127001356852104
OPENEYE_Name	11-ethyl-6-methyl-9-nitro-pyrido[3,2-c][1,5]benzodiazepin-5-one
SMILES	c1cc2c(nc1)N(c3cc(ccc3N(C2=O)C)[N+](=O)[O-])CC
Canonical_SMILES	CCn1c2ncccc2c(=O)n(c2c1cc(cc2)[N](=O)O)C
InChI	1/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3
InChI_3D	1S/C15H15N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3,(H,21,22)
AuxInfo	1/0/N:13,14,15,1,2,4,3,6,5,10,7,8,9,11,12,16,18,17,19,21,20,22/E:(21,22)/CRV:19.5/rA:36nCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s5d8;s4d5;d7;s7;;;s13;d6s11;s9s11s15;s8s12s14;s10;s19;d12;d19;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;.7377,.6898,0;4.9146,.7195,0;5.6612,.0428,0;4.4941,-1.2472,0;.2313,-.9837,0;1.6999,.3997,0;3.962,.4062,0;3.7517,-.5772,0;5.451,-.9405,0;1.9312,-.584,0;2.3292,1.193,0;2.8534,-3.0154,0;3.7665,2.0957,0;2.849,-2.0154,0;1.2003,-1.2778,0;2.8446,-1.0154,0;3.3333,1.1944,0;6.1924,-1.6115,0;7.1443,-1.305,0;1.8935,2.0931,0;5.982,-2.5891,0;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;6.1371,.1963,0;4.3889,-1.736,0;-.1333,-1.3258,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;4.2172,1.8791,0;3.3159,2.3123,0;3.9831,2.5463,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	DB08665_t0;DB08665_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08665_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08665_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08665_t0.sdf