CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14717_t0 (11983)

Formula C₁₇H₁₃N₅O₂

MW 319.32

InChIKey OYRPNABWTHDOFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.6851

PSA 92.73

MR 92.8825

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.70677

PM7_Total_Energy_ev -3780.04964

PM7_Electronic_Energy_ev -28237.03522

PM7_Dipole_Debye 3.47847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev -2.045

PM7_COSMO_Area_square_ang 315.96

PM7_COSMO_Volue_cubic_ang 357.32

PM7_Electron_Affinity_ev 2.045

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -6.036

PM7_Electronigativity_ev 6.036

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 4.564431971936858

OPENEYE_Name 1-methyl-8-nitro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

SMILES c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)[N+](=O)[O-])C

Canonical_SMILES Cc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)[N](=O)O

InChI 1/C17H13N5O2/c1-11-19-20-16-10-18-17(12-5-3-2-4-6-12)14-9-13(22(23)24)7-8-15(14)21(11)16/h2-9H,10H2,1H3

InChI_3D 1S/C17H14N5O2/c1-11-19-20-16-10-18-17(12-5-3-2-4-6-12)14-9-13(22(23)24)7-8-15(14)21(11)16/h2-9H,10H2,1H3,(H,23,24)

AuxInfo 1/0/N:17,1,2,3,4,5,7,6,8,16,14,9,12,10,11,13,15,20,19,18,21,22,23,24/E:(3,4)(5,6)(23,24)/CRV:22.5/rA:37nCCCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;d15s16;s11s13s14;s12;s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;/rC:2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;-.5104,-1.6551,0;-1.6886,-.3855,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;4.0403,1.7722,0;4.1829,1.1658,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;

Duplicates DB14717_t0;DB14717_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14717_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14717_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14717_t0.sdf

Formula	C₁₇H₁₃N₅O₂
MW	319.32
InChIKey	OYRPNABWTHDOFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.6851
PSA	92.73
MR	92.8825
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.70677
PM7_Total_Energy_ev	-3780.04964
PM7_Electronic_Energy_ev	-28237.03522
PM7_Dipole_Debye	3.47847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	-2.045
PM7_COSMO_Area_square_ang	315.96
PM7_COSMO_Volue_cubic_ang	357.32
PM7_Electron_Affinity_ev	2.045
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-6.036
PM7_Electronigativity_ev	6.036
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	4.564431971936858
OPENEYE_Name	1-methyl-8-nitro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)[N+](=O)[O-])C
Canonical_SMILES	Cc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)[N](=O)O
InChI	1/C17H13N5O2/c1-11-19-20-16-10-18-17(12-5-3-2-4-6-12)14-9-13(22(23)24)7-8-15(14)21(11)16/h2-9H,10H2,1H3
InChI_3D	1S/C17H14N5O2/c1-11-19-20-16-10-18-17(12-5-3-2-4-6-12)14-9-13(22(23)24)7-8-15(14)21(11)16/h2-9H,10H2,1H3,(H,23,24)
AuxInfo	1/0/N:17,1,2,3,4,5,7,6,8,16,14,9,12,10,11,13,15,20,19,18,21,22,23,24/E:(3,4)(5,6)(23,24)/CRV:22.5/rA:37nCCCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;d15s16;s11s13s14;s12;s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;/rC:2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;-.5104,-1.6551,0;-1.6886,-.3855,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;4.0403,1.7722,0;4.1829,1.1658,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;
Duplicates	DB14717_t0;DB14717_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14717_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14717_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14717_t0.sdf