CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195768 (2538497)

Formula C₁₅H₁₅N₃O₃

MW 285.3

InChIKey DTDOGURMEPHSBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 2.2187

PSA 57.87

MR 77.563

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.21021

PM7_Total_Energy_ev -3485.08807

PM7_Electronic_Energy_ev -23865.46398

PM7_Dipole_Debye 4.65

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 309.89

PM7_COSMO_Volue_cubic_ang 339.26

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.921363691782492

OPENEYE_Name (~{Z})-~{N}-allyloxy-1-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethanimine

SMILES c1cc2c(cc1C(=NOCC=C)Cn3ccnc3)OCO2

Canonical_SMILES C=CCO/N=C(/c1ccc2c(c1)OCO2)Cn1cncc1

InChI 1/C15H15N3O3/c1-2-7-21-17-13(9-18-6-5-16-10-18)12-3-4-14-15(8-12)20-11-19-14/h2-6,8,10H,1,7,9,11H2

InChI_3D 1S/C15H15N3O3/c1-2-7-21-17-13(9-18-6-5-16-10-18)12-3-4-14-15(8-12)20-11-19-14/h2-6,8,10H,1,7,9,11H2/b17-13+

AuxInfo 1/0/N:10,11,1,2,4,5,14,3,15,6,13,7,12,8,9,16,17,18,19,20,21/rA:36nCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1d3;s2;s3d8;;d10;s7;;s11;s12;s4d6;w12;s5s6s15;s8s13;s9s13;s14s17;s1;s2;s3;s4;s5;s6;s10;s10;s11;s13;s13;s14;s14;s15;s15;/rC:1.3628,5.0497,0;2.2307,5.5577,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;3.0988,5.0499,0;3.0989,4.0428,0;-2.9695,5.5373,0;-2.968,4.5373,0;.4976,3.5426,0;4.6486,4.5465,0;-2.1012,4.0386,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;4.0565,5.3611,0;4.0567,3.7317,0;-1.2344,3.5399,0;.929,5.2984,0;2.2306,6.0577,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-3.4029,5.7866,0;-2.5369,5.788,0;-3.4006,4.2866,0;5.0201,4.8812,0;5.0203,4.212,0;-1.8519,4.472,0;-2.3505,3.6052,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5195768

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195768.sdf

Formula	C₁₅H₁₅N₃O₃
MW	285.3
InChIKey	DTDOGURMEPHSBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	2.2187
PSA	57.87
MR	77.563
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.21021
PM7_Total_Energy_ev	-3485.08807
PM7_Electronic_Energy_ev	-23865.46398
PM7_Dipole_Debye	4.65
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	309.89
PM7_COSMO_Volue_cubic_ang	339.26
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.921363691782492
OPENEYE_Name	(~{Z})-~{N}-allyloxy-1-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethanimine
SMILES	c1cc2c(cc1C(=NOCC=C)Cn3ccnc3)OCO2
Canonical_SMILES	C=CCO/N=C(/c1ccc2c(c1)OCO2)Cn1cncc1
InChI	1/C15H15N3O3/c1-2-7-21-17-13(9-18-6-5-16-10-18)12-3-4-14-15(8-12)20-11-19-14/h2-6,8,10H,1,7,9,11H2
InChI_3D	1S/C15H15N3O3/c1-2-7-21-17-13(9-18-6-5-16-10-18)12-3-4-14-15(8-12)20-11-19-14/h2-6,8,10H,1,7,9,11H2/b17-13+
AuxInfo	1/0/N:10,11,1,2,4,5,14,3,15,6,13,7,12,8,9,16,17,18,19,20,21/rA:36nCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1d3;s2;s3d8;;d10;s7;;s11;s12;s4d6;w12;s5s6s15;s8s13;s9s13;s14s17;s1;s2;s3;s4;s5;s6;s10;s10;s11;s13;s13;s14;s14;s15;s15;/rC:1.3628,5.0497,0;2.2307,5.5577,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;3.0988,5.0499,0;3.0989,4.0428,0;-2.9695,5.5373,0;-2.968,4.5373,0;.4976,3.5426,0;4.6486,4.5465,0;-2.1012,4.0386,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;4.0565,5.3611,0;4.0567,3.7317,0;-1.2344,3.5399,0;.929,5.2984,0;2.2306,6.0577,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-3.4029,5.7866,0;-2.5369,5.788,0;-3.4006,4.2866,0;5.0201,4.8812,0;5.0203,4.212,0;-1.8519,4.472,0;-2.3505,3.6052,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5195768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195768.sdf