CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08302_t1 (7881)

Formula C₁₆H₁₄NO₅

MW 300.29

InChIKey IRHZCQDCMUWUKV-YXAMXDDJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.5857

PSA 96.26

MR 83.7203

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.13066

PM7_Total_Energy_ev -3814.81843

PM7_Electronic_Energy_ev -24741.95646

PM7_Dipole_Debye 19.01984

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.245

PM7_LUMO_Energy_ev 1.096

PM7_COSMO_Area_square_ang 326.55

PM7_COSMO_Volue_cubic_ang 349.97

PM7_Electron_Affinity_ev -1.096

PM7_Ionization_Energy_ev 5.245

PM7_Energy_Gap_ev 6.341

PM7_Global_Hardness_ev 3.1705

PM7_Global_Softness_ev 0.31540766440624507

PM7_Chemical_Potential_ev -2.0745

PM7_Electronigativity_ev 2.0745

PM7_Back_Donation_Energy_ev -0.792625

PM7_Electrophilicity_ev 0.6786863665037061

OPENEYE_Name 3-[5-[(~{Z})-2-nitropent-1-enyl]-2-furyl]benzoate

SMILES c1cc(cc(c1)C(=O)[O-])c2ccc(o2)C=C(CCC)N(=O)=O

Canonical_SMILES CCC/C(=C/c1ccc(o1)c1cccc(c1)C(=O)O)/N(=O)=O

InChI 1/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/p-1/fC16H14NO5/q-1

InChI_3D 1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-

AuxInfo 1/1/N:14,16,1,15,2,3,5,4,6,11,7,8,13,10,9,12,17,19,22,18,20,21/E:(18,19)(20,21)/F:m/E:m/CRV:17.5/rA:36nCCCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;s10;s8;w11;;s13;s14s15;s13;d17;d12;d17;s9s10;s12;s1;s2;s3;s4;s5;s6;s11;s14;s14;s14;s15;s15;s16;s16;/rC:-2.9541,.8965,0;-2.0015,.592,0;-3.1649,1.8794,0;;1.0015,0,0;-1.4685,2.2433,0;-1.2577,1.2604,0;-2.4232,2.5577,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-2.6329,3.5355,0;2.4741,2.2373,0;.2475,4.2479,0;1.7319,2.9075,0;.9897,3.5777,0;3.4256,2.545,0;3.6348,3.5229,0;-1.891,4.206,0;4.1678,1.8749,0;.5008,1.5426,0;-3.5846,3.8427,0;-3.3246,.5607,0;-1.8967,.1032,0;-3.6412,2.0316,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;2.6359,.9244,0;-.0876,3.8768,0;.5825,4.619,0;-.1237,4.5829,0;1.3968,2.5364,0;2.067,3.2786,0;1.3247,3.9488,0;.6546,3.2066,0;

Duplicates DB08302_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t1.sdf

Formula	C₁₆H₁₄NO₅
MW	300.29
InChIKey	IRHZCQDCMUWUKV-YXAMXDDJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.5857
PSA	96.26
MR	83.7203
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.13066
PM7_Total_Energy_ev	-3814.81843
PM7_Electronic_Energy_ev	-24741.95646
PM7_Dipole_Debye	19.01984
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.245
PM7_LUMO_Energy_ev	1.096
PM7_COSMO_Area_square_ang	326.55
PM7_COSMO_Volue_cubic_ang	349.97
PM7_Electron_Affinity_ev	-1.096
PM7_Ionization_Energy_ev	5.245
PM7_Energy_Gap_ev	6.341
PM7_Global_Hardness_ev	3.1705
PM7_Global_Softness_ev	0.31540766440624507
PM7_Chemical_Potential_ev	-2.0745
PM7_Electronigativity_ev	2.0745
PM7_Back_Donation_Energy_ev	-0.792625
PM7_Electrophilicity_ev	0.6786863665037061
OPENEYE_Name	3-[5-[(~{Z})-2-nitropent-1-enyl]-2-furyl]benzoate
SMILES	c1cc(cc(c1)C(=O)[O-])c2ccc(o2)C=C(CCC)N(=O)=O
Canonical_SMILES	CCC/C(=C/c1ccc(o1)c1cccc(c1)C(=O)O)/N(=O)=O
InChI	1/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/p-1/fC16H14NO5/q-1
InChI_3D	1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
AuxInfo	1/1/N:14,16,1,15,2,3,5,4,6,11,7,8,13,10,9,12,17,19,22,18,20,21/E:(18,19)(20,21)/F:m/E:m/CRV:17.5/rA:36nCCCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;s10;s8;w11;;s13;s14s15;s13;d17;d12;d17;s9s10;s12;s1;s2;s3;s4;s5;s6;s11;s14;s14;s14;s15;s15;s16;s16;/rC:-2.9541,.8965,0;-2.0015,.592,0;-3.1649,1.8794,0;;1.0015,0,0;-1.4685,2.2433,0;-1.2577,1.2604,0;-2.4232,2.5577,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-2.6329,3.5355,0;2.4741,2.2373,0;.2475,4.2479,0;1.7319,2.9075,0;.9897,3.5777,0;3.4256,2.545,0;3.6348,3.5229,0;-1.891,4.206,0;4.1678,1.8749,0;.5008,1.5426,0;-3.5846,3.8427,0;-3.3246,.5607,0;-1.8967,.1032,0;-3.6412,2.0316,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;2.6359,.9244,0;-.0876,3.8768,0;.5825,4.619,0;-.1237,4.5829,0;1.3968,2.5364,0;2.067,3.2786,0;1.3247,3.9488,0;.6546,3.2066,0;
Duplicates	DB08302_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t1.sdf