CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191311 (2533614)

Formula C₁₆H₁₇N₃O₄

MW 315.33

InChIKey MLZQOUDPYIEQAC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.9777

PSA 94.84

MR 84.2443

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.70261

PM7_Total_Energy_ev -3932.82432

PM7_Electronic_Energy_ev -27922.79941

PM7_Dipole_Debye 4.40877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.899

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 328.68

PM7_COSMO_Volue_cubic_ang 353.74

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 7.899

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -4.229

PM7_Electronigativity_ev 4.229

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 2.4365723433242508

OPENEYE_Name 6-(4-methoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide

SMILES c1cc(ccc1Nc2cc3c(cc2C(=O)NN)OCCO3)OC

Canonical_SMILES NNC(=O)c1cc2OCCOc2cc1Nc1ccc(cc1)OC

InChI 1/C16H17N3O4/c1-21-11-4-2-10(3-5-11)18-13-9-15-14(22-6-7-23-15)8-12(13)16(20)19-17/h2-5,8-9,18H,6-7,17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H17N3O4/c1-21-11-4-2-10(3-5-11)18-13-9-15-14(22-6-7-23-15)8-12(13)16(20)19-17/h2-5,8-9,18H,6-7,17H2,1H3,(H,19,20)

AuxInfo 1/1/N:16,1,2,3,4,14,15,5,6,8,12,7,9,10,11,13,17,18,19,20,23,21,22/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s5;s6d10;s3d4;s7;;s14;;;s8s9;s13s17;d13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s19;/rC:-.6447,-3.3791,0;-2.3797,-3.3816,0;-.6432,-4.3843,0;-2.3782,-4.3868,0;.8679,.5078,0;.8679,-1.5035,0;;-1.5129,-2.8829,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.51,-4.8932,0;-.8675,.4975,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6419,-6.392,0;-2.5995,.4925,0;-1.5143,-1.8829,0;-1.732,-.005,0;-.8704,1.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.5086,-5.8932,0;-.2124,-3.1279,0;-2.8127,-3.1316,0;-.2091,-4.6324,0;-2.8116,-4.6361,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.3925,-5.9586,0;-.8913,-6.8254,0;-.2085,-6.6414,0;-2.601,.9925,0;-3.0318,.2412,0;-1.9477,-1.6335,0;-1.7306,-.505,0;

Duplicates CHEMBL5191311

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191311.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191311.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191311.sdf

Formula	C₁₆H₁₇N₃O₄
MW	315.33
InChIKey	MLZQOUDPYIEQAC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.9777
PSA	94.84
MR	84.2443
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.70261
PM7_Total_Energy_ev	-3932.82432
PM7_Electronic_Energy_ev	-27922.79941
PM7_Dipole_Debye	4.40877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.899
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	328.68
PM7_COSMO_Volue_cubic_ang	353.74
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	7.899
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-4.229
PM7_Electronigativity_ev	4.229
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	2.4365723433242508
OPENEYE_Name	6-(4-methoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
SMILES	c1cc(ccc1Nc2cc3c(cc2C(=O)NN)OCCO3)OC
Canonical_SMILES	NNC(=O)c1cc2OCCOc2cc1Nc1ccc(cc1)OC
InChI	1/C16H17N3O4/c1-21-11-4-2-10(3-5-11)18-13-9-15-14(22-6-7-23-15)8-12(13)16(20)19-17/h2-5,8-9,18H,6-7,17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H17N3O4/c1-21-11-4-2-10(3-5-11)18-13-9-15-14(22-6-7-23-15)8-12(13)16(20)19-17/h2-5,8-9,18H,6-7,17H2,1H3,(H,19,20)
AuxInfo	1/1/N:16,1,2,3,4,14,15,5,6,8,12,7,9,10,11,13,17,18,19,20,23,21,22/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s5;s6d10;s3d4;s7;;s14;;;s8s9;s13s17;d13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s19;/rC:-.6447,-3.3791,0;-2.3797,-3.3816,0;-.6432,-4.3843,0;-2.3782,-4.3868,0;.8679,.5078,0;.8679,-1.5035,0;;-1.5129,-2.8829,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.51,-4.8932,0;-.8675,.4975,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6419,-6.392,0;-2.5995,.4925,0;-1.5143,-1.8829,0;-1.732,-.005,0;-.8704,1.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.5086,-5.8932,0;-.2124,-3.1279,0;-2.8127,-3.1316,0;-.2091,-4.6324,0;-2.8116,-4.6361,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.3925,-5.9586,0;-.8913,-6.8254,0;-.2085,-6.6414,0;-2.601,.9925,0;-3.0318,.2412,0;-1.9477,-1.6335,0;-1.7306,-.505,0;
Duplicates	CHEMBL5191311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191311.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191311.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191311.sdf