CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48381_t0 (13962)

Formula C₁₅H₁₇N₃O₅

MW 319.32

InChIKey MAZRYCCTAIVEQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.49898

PSA 123.22

MR 83.9765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.09845

PM7_Total_Energy_ev -4102.91258

PM7_Electronic_Energy_ev -28963.88252

PM7_Dipole_Debye 4.38804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -1.725

PM7_COSMO_Area_square_ang 334.19

PM7_COSMO_Volue_cubic_ang 375.6

PM7_Electron_Affinity_ev 1.725

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -5.6465

PM7_Electronigativity_ev 5.6465

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 4.065148826979472

OPENEYE_Name (~{E})-2-cyano-~{N},~{N}-diethyl-3-(4-hydroxy-3-methoxy-5-nitro-phenyl)prop-2-enamide

SMILES C(#N)C(=Cc1cc(c(c(c1)OC)O)[N+](=O)[O-])C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)/C(=C/c1cc(OC)c(c(c1)[N](=O)O)O)/C#N)CC

InChI 1/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3

InChI_3D 1S/C15H18N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3,(H,21,22)/b11-6+

AuxInfo 1/0/N:11,12,13,14,15,8,2,3,1,4,9,5,6,7,10,16,17,18,22,20,19,21,23/E:(1,2)(4,5)(21,22)/CRV:18.5/rA:40nCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;s4;s1w8;s9;;;;s11;s12;t1;s10s14s15;s5;s18;d10;d18;s7;s6s13;s2;s3;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s22;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-1.7321,-2,0;1,-4,0;1.7379,3.0001,0;-.866,-2.5,0;0,-4,0;2.5981,-.5,0;0,-3,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7321,-3,0;-1.7379,3.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;-1.4821,-1.567,0;-1.9821,-2.433,0;-2.1651,-1.75,0;1,-4.5,0;1,-3.5,0;1.5,-4,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,-2.933,0;-.616,-2.067,0;-.5,-4,0;0,-4.5,0;-.433,3.2604,0;

Duplicates ChEBI48381_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48381_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48381_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48381_t0.sdf

Formula	C₁₅H₁₇N₃O₅
MW	319.32
InChIKey	MAZRYCCTAIVEQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.49898
PSA	123.22
MR	83.9765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.09845
PM7_Total_Energy_ev	-4102.91258
PM7_Electronic_Energy_ev	-28963.88252
PM7_Dipole_Debye	4.38804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-1.725
PM7_COSMO_Area_square_ang	334.19
PM7_COSMO_Volue_cubic_ang	375.6
PM7_Electron_Affinity_ev	1.725
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-5.6465
PM7_Electronigativity_ev	5.6465
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	4.065148826979472
OPENEYE_Name	(~{E})-2-cyano-~{N},~{N}-diethyl-3-(4-hydroxy-3-methoxy-5-nitro-phenyl)prop-2-enamide
SMILES	C(#N)C(=Cc1cc(c(c(c1)OC)O)[N+](=O)[O-])C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)/C(=C/c1cc(OC)c(c(c1)[N](=O)O)O)/C#N)CC
InChI	1/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3
InChI_3D	1S/C15H18N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3,(H,21,22)/b11-6+
AuxInfo	1/0/N:11,12,13,14,15,8,2,3,1,4,9,5,6,7,10,16,17,18,22,20,19,21,23/E:(1,2)(4,5)(21,22)/CRV:18.5/rA:40nCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;s4;s1w8;s9;;;;s11;s12;t1;s10s14s15;s5;s18;d10;d18;s7;s6s13;s2;s3;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s22;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-1.7321,-2,0;1,-4,0;1.7379,3.0001,0;-.866,-2.5,0;0,-4,0;2.5981,-.5,0;0,-3,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7321,-3,0;-1.7379,3.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;-1.4821,-1.567,0;-1.9821,-2.433,0;-2.1651,-1.75,0;1,-4.5,0;1,-3.5,0;1.5,-4,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,-2.933,0;-.616,-2.067,0;-.5,-4,0;0,-4.5,0;-.433,3.2604,0;
Duplicates	ChEBI48381_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48381_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48381_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48381_t0.sdf