CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193677_p0_t0 (2536197)

Formula C₁₆H₁₈N₄O₃

MW 314.34

InChIKey QGGNWMQODZFHNG-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.0677

PSA 83.98

MR 95.4631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.39452

PM7_Total_Energy_ev -3836.89146

PM7_Electronic_Energy_ev -27944.77731

PM7_Dipole_Debye 4.44191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 326.51

PM7_COSMO_Volue_cubic_ang 359.65

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.417

PM7_Global_Hardness_ev 3.7085

PM7_Global_Softness_ev 0.2696508022111366

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -0.927125

PM7_Electrophilicity_ev 3.000513179182958

OPENEYE_Name (4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-(4-piperidylamino)-1~{H}-imidazol-5-one

SMILES c1cc2c(cc1C=C3C(=O)NC(=N3)NC4CCNCC4)OCO2

Canonical_SMILES O=C1NC(=N/C/1=Cc1ccc2c(c1)OCO2)NC1CCNCC1

InChI 1/C16H18N4O3/c21-15-12(7-10-1-2-13-14(8-10)23-9-22-13)19-16(20-15)18-11-3-5-17-6-4-11/h1-2,7-8,11,17H,3-6,9H2,(H2,18,19,20,21)/f/h18,20H

InChI_3D 1S/C16H18N4O3/c21-15-12(7-10-1-2-13-14(8-10)23-9-22-13)19-16(20-15)18-11-3-5-17-6-4-11/h1-2,7-8,11,17H,3-6,9H2,(H2,18,19,20,21)/b12-7-

AuxInfo 1/1/N:1,2,11,12,13,14,10,3,15,4,16,7,5,6,8,9,19,20,17,18,21,22,23/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4w7;;;s11;s12;;s11s12;s7d9;s8s9;s13s14;s9s16;d8;s5s15;s6s15;s1;s2;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;/rC:2.2453,-6.0729,0;3.2198,-6.3215,0;2.6645,-4.3881,0;1.9677,-5.1062,0;3.9139,-5.5937,0;3.6359,-4.6257,0;.7229,-3.9018,0;-.216,-3.5576,0;.7807,-2.281,0;.9976,-4.8634,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2644,-4.6818,0;;1.3392,-3.1125,0;-.1849,-2.5579,0;0,2.0104,0;1.1236,-1.3417,0;-1.0446,-4.1175,0;4.9203,-5.6282,0;4.4705,-4.0621,0;1.8971,-6.4317,0;3.3579,-6.8021,0;2.5262,-3.9076,0;.6499,-5.2227,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7139,-4.9009,0;5.5292,-4.2577,0;-.321,-.3833,0;-.5795,-2.2508,0;0,2.5104,0;1.6161,-1.2553,0;

Duplicates CHEMBL5193677_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t0.sdf

Formula	C₁₆H₁₈N₄O₃
MW	314.34
InChIKey	QGGNWMQODZFHNG-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.0677
PSA	83.98
MR	95.4631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.39452
PM7_Total_Energy_ev	-3836.89146
PM7_Electronic_Energy_ev	-27944.77731
PM7_Dipole_Debye	4.44191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	326.51
PM7_COSMO_Volue_cubic_ang	359.65
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.417
PM7_Global_Hardness_ev	3.7085
PM7_Global_Softness_ev	0.2696508022111366
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-0.927125
PM7_Electrophilicity_ev	3.000513179182958
OPENEYE_Name	(4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-(4-piperidylamino)-1~{H}-imidazol-5-one
SMILES	c1cc2c(cc1C=C3C(=O)NC(=N3)NC4CCNCC4)OCO2
Canonical_SMILES	O=C1NC(=N/C/1=Cc1ccc2c(c1)OCO2)NC1CCNCC1
InChI	1/C16H18N4O3/c21-15-12(7-10-1-2-13-14(8-10)23-9-22-13)19-16(20-15)18-11-3-5-17-6-4-11/h1-2,7-8,11,17H,3-6,9H2,(H2,18,19,20,21)/f/h18,20H
InChI_3D	1S/C16H18N4O3/c21-15-12(7-10-1-2-13-14(8-10)23-9-22-13)19-16(20-15)18-11-3-5-17-6-4-11/h1-2,7-8,11,17H,3-6,9H2,(H2,18,19,20,21)/b12-7-
AuxInfo	1/1/N:1,2,11,12,13,14,10,3,15,4,16,7,5,6,8,9,19,20,17,18,21,22,23/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4w7;;;s11;s12;;s11s12;s7d9;s8s9;s13s14;s9s16;d8;s5s15;s6s15;s1;s2;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;/rC:2.2453,-6.0729,0;3.2198,-6.3215,0;2.6645,-4.3881,0;1.9677,-5.1062,0;3.9139,-5.5937,0;3.6359,-4.6257,0;.7229,-3.9018,0;-.216,-3.5576,0;.7807,-2.281,0;.9976,-4.8634,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2644,-4.6818,0;;1.3392,-3.1125,0;-.1849,-2.5579,0;0,2.0104,0;1.1236,-1.3417,0;-1.0446,-4.1175,0;4.9203,-5.6282,0;4.4705,-4.0621,0;1.8971,-6.4317,0;3.3579,-6.8021,0;2.5262,-3.9076,0;.6499,-5.2227,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7139,-4.9009,0;5.5292,-4.2577,0;-.321,-.3833,0;-.5795,-2.2508,0;0,2.5104,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5193677_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t0.sdf