CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34307_t0 (10847)

Formula C₁₇H₁₈N₄O₅

MW 358.35

InChIKey LYFZEFDZKPJBJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.3868

PSA 126.91

MR 96.3042

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.53419

PM7_Total_Energy_ev -4546.44946

PM7_Electronic_Energy_ev -37009.50918

PM7_Dipole_Debye 6.79932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -1.602

PM7_COSMO_Area_square_ang 330.76

PM7_COSMO_Volue_cubic_ang 415.93

PM7_Electron_Affinity_ev 1.602

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 3.7917094704684318

OPENEYE_Name isopropyl (4~{S})-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

SMILES c1cc(c2c(c1)non2)C3C(=C(NC(=C3[N+](=O)[O-])C)C)C(=O)OC(C)C

Canonical_SMILES CC(OC(=O)C1=C(C)NC(=C([C@H]1c1cccc2c1non2)[N](=O)O)C)C

InChI 1/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3

InChI_3D 1S/C17H19N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3,(H,23,24)/t14-/m0/s1

AuxInfo 1/0/N:15,16,13,14,1,2,3,17,9,10,4,5,7,12,6,8,11,20,18,19,21,23,22,24,26,25/E:(1,2)(23,24)/CRV:21.5/rA:44cCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;d7;d8;s7;s4s7s8;s9;s10;;;s15s16;d5;d6;s9s10;s8;s21;d11;d21;s18s19;s11s17;s1;s2;s3;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;1.2121,-4.1923,0;-.1174,-3.0776,0;.5663,-4.9626,0;-.7632,-3.8479,0;2.1973,-4.3641,0;.867,-3.2537,0;.9115,-5.9011,0;-1.7476,-3.6717,0;3.6519,-4.7538,0;3.9956,-2.7836,0;3.8238,-3.7687,0;2.6938,.311,0;2.6938,-1.3184,0;-.4246,-4.7943,0;-.4584,-2.1375,0;-1.4431,-1.9629,0;2.541,-5.3032,0;.1852,-1.3722,0;3.2858,-.5036,0;2.8386,-3.5969,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;1.3593,-3.1662,0;1.3808,-5.7285,0;.4422,-6.0737,0;1.0841,-6.3704,0;-1.8356,-4.1639,0;-1.6595,-3.1795,0;-2.2398,-3.5836,0;4.1445,-4.8397,0;3.1594,-4.6679,0;3.566,-5.2464,0;3.503,-2.6977,0;4.4882,-2.8695,0;4.0815,-2.291,0;4.3163,-3.8546,0;-.7459,-5.1774,0;

Duplicates ChEBI34307_t0;ChEBI34307_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34307_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34307_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34307_t0.sdf

Formula	C₁₇H₁₈N₄O₅
MW	358.35
InChIKey	LYFZEFDZKPJBJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.3868
PSA	126.91
MR	96.3042
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.53419
PM7_Total_Energy_ev	-4546.44946
PM7_Electronic_Energy_ev	-37009.50918
PM7_Dipole_Debye	6.79932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-1.602
PM7_COSMO_Area_square_ang	330.76
PM7_COSMO_Volue_cubic_ang	415.93
PM7_Electron_Affinity_ev	1.602
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	3.7917094704684318
OPENEYE_Name	isopropyl (4~{S})-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILES	c1cc(c2c(c1)non2)C3C(=C(NC(=C3[N+](=O)[O-])C)C)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)C1=C(C)NC(=C([C@H]1c1cccc2c1non2)[N](=O)O)C)C
InChI	1/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3
InChI_3D	1S/C17H19N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3,(H,23,24)/t14-/m0/s1
AuxInfo	1/0/N:15,16,13,14,1,2,3,17,9,10,4,5,7,12,6,8,11,20,18,19,21,23,22,24,26,25/E:(1,2)(23,24)/CRV:21.5/rA:44cCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;d7;d8;s7;s4s7s8;s9;s10;;;s15s16;d5;d6;s9s10;s8;s21;d11;d21;s18s19;s11s17;s1;s2;s3;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;1.2121,-4.1923,0;-.1174,-3.0776,0;.5663,-4.9626,0;-.7632,-3.8479,0;2.1973,-4.3641,0;.867,-3.2537,0;.9115,-5.9011,0;-1.7476,-3.6717,0;3.6519,-4.7538,0;3.9956,-2.7836,0;3.8238,-3.7687,0;2.6938,.311,0;2.6938,-1.3184,0;-.4246,-4.7943,0;-.4584,-2.1375,0;-1.4431,-1.9629,0;2.541,-5.3032,0;.1852,-1.3722,0;3.2858,-.5036,0;2.8386,-3.5969,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;1.3593,-3.1662,0;1.3808,-5.7285,0;.4422,-6.0737,0;1.0841,-6.3704,0;-1.8356,-4.1639,0;-1.6595,-3.1795,0;-2.2398,-3.5836,0;4.1445,-4.8397,0;3.1594,-4.6679,0;3.566,-5.2464,0;3.503,-2.6977,0;4.4882,-2.8695,0;4.0815,-2.291,0;4.3163,-3.8546,0;-.7459,-5.1774,0;
Duplicates	ChEBI34307_t0;ChEBI34307_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34307_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34307_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34307_t0.sdf