CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08302_t0 (7880)

Formula C₁₆H₁₅NO₅

MW 301.3

InChIKey IRHZCQDCMUWUKV-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 4.4771

PSA 100.1

MR 82.1398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.05875

PM7_Total_Energy_ev -3826.45577

PM7_Electronic_Energy_ev -25824.16891

PM7_Dipole_Debye 4.12634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 322.13

PM7_COSMO_Volue_cubic_ang 352.79

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 3.293096672720197

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

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)/f/h18H

InChI_3D 1S/C16H16NO5/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)(H,20,21)/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:14,16,1,15,2,3,5,4,6,11,7,8,13,10,9,12,17,22,19,18,20,21/E:(20,21)/CRV:17.5/rA:37nCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;s10;s8;w11;;s13;s14s15;s13;s17;d12;d17;s9s10;s12;s1;s2;s3;s4;s5;s6;s11;s14;s14;s14;s15;s15;s16;s16;s22;/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;-3.6894,4.3316,0;

Duplicates DB08302_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t0.sdf

Formula	C₁₆H₁₅NO₅
MW	301.3
InChIKey	IRHZCQDCMUWUKV-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	4.4771
PSA	100.1
MR	82.1398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.05875
PM7_Total_Energy_ev	-3826.45577
PM7_Electronic_Energy_ev	-25824.16891
PM7_Dipole_Debye	4.12634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	322.13
PM7_COSMO_Volue_cubic_ang	352.79
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	3.293096672720197
OPENEYE_Name	3-[5-[(~{Z})-2-nitropent-1-enyl]-2-furyl]benzoic acid
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)/f/h18H
InChI_3D	1S/C16H16NO5/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)(H,20,21)/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:14,16,1,15,2,3,5,4,6,11,7,8,13,10,9,12,17,22,19,18,20,21/E:(20,21)/CRV:17.5/rA:37nCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;s10;s8;w11;;s13;s14s15;s13;s17;d12;d17;s9s10;s12;s1;s2;s3;s4;s5;s6;s11;s14;s14;s14;s15;s15;s16;s16;s22;/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;-3.6894,4.3316,0;
Duplicates	DB08302_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08302_t0.sdf