CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193677_p0_t1 (2536198)

Formula C₁₆H₂₀N₄O₃

MW 316.36

InChIKey LPCBRQODOKEHMB-URYHCPEDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.1582

PSA 100.38

MR 97.9538

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 349.30167

PM7_Total_Energy_ev -3847.53392

PM7_Electronic_Energy_ev -28785.65625

PM7_Dipole_Debye 29.28683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.246

PM7_LUMO_Energy_ev -8.868

PM7_COSMO_Area_square_ang 330.31

PM7_COSMO_Volue_cubic_ang 370.24

PM7_Electron_Affinity_ev 8.868

PM7_Ionization_Energy_ev 13.246

PM7_Energy_Gap_ev 4.378

PM7_Global_Hardness_ev 2.189

PM7_Global_Softness_ev 0.4568296025582458

PM7_Chemical_Potential_ev -11.057

PM7_Electronigativity_ev 11.057

PM7_Back_Donation_Energy_ev -0.54725

PM7_Electrophilicity_ev 27.925365235267247

OPENEYE_Name (~{Z})-[4-(1,3-benzodioxol-5-ylmethyl)-5-oxo-imidazol-2-ylidene]-piperidin-1-ium-4-yl-ammonium

SMILES c1cc2c(cc1CC3=NC(=[NH+]C4CC[NH2+]CC4)NC3=O)OCO2

Canonical_SMILES O=C1N/C(=[NH]/C2CC[NH2+]CC2)/N=C1Cc1ccc2c(c1)OCO2

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/h1-2,8,11,17H,3-7,9H2,(H,18,20,21)/p+2/fC16H20N4O3/h17-18,20H/q+2

InChI_3D 1S/C16H19N4O3/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/h1-2,8,11,17-18H,3-7,9H2,(H,20,21)/p+1/b18-16+

AuxInfo 1/1/N:1,2,10,11,12,13,16,3,14,4,15,7,5,6,8,9,20,19,17,18,21,22,23/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNN+N+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;;s10;s11;;s10s11;s4s7;d7s9;s8s9;w9s15;s12s13;d8;s5s14;s6s14;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s18;s19;s20;s20;/rC:2.2477,-6.0705,0;2.5282,-7.0363,0;.5775,-6.545,0;1.2723,-5.8249,0;1.8237,-7.754,0;.8471,-7.508,0;.7229,-3.9018,0;-.216,-3.5576,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9569,-9.1338,0;;.9976,-4.8634,0;1.3392,-3.1125,0;-.1849,-2.5579,0;1.1236,-1.3417,0;0,2.0104,0;-1.0446,-4.1175,0;1.8914,-8.7587,0;.3113,-8.3608,0;2.5948,-5.7107,0;3.0131,-7.1584,0;.0927,-6.4226,0;-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;1.1906,-9.5759,0;.5417,-9.4125,0;-.321,-.3833,0;.5169,-5.0007,0;1.4784,-4.726,0;-.5795,-2.2508,0;1.6161,-1.2553,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL5193677_p0_t1;CHEMBL5193677_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t1.sdf

Formula	C₁₆H₂₀N₄O₃
MW	316.36
InChIKey	LPCBRQODOKEHMB-URYHCPEDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.1582
PSA	100.38
MR	97.9538
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	349.30167
PM7_Total_Energy_ev	-3847.53392
PM7_Electronic_Energy_ev	-28785.65625
PM7_Dipole_Debye	29.28683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.246
PM7_LUMO_Energy_ev	-8.868
PM7_COSMO_Area_square_ang	330.31
PM7_COSMO_Volue_cubic_ang	370.24
PM7_Electron_Affinity_ev	8.868
PM7_Ionization_Energy_ev	13.246
PM7_Energy_Gap_ev	4.378
PM7_Global_Hardness_ev	2.189
PM7_Global_Softness_ev	0.4568296025582458
PM7_Chemical_Potential_ev	-11.057
PM7_Electronigativity_ev	11.057
PM7_Back_Donation_Energy_ev	-0.54725
PM7_Electrophilicity_ev	27.925365235267247
OPENEYE_Name	(~{Z})-[4-(1,3-benzodioxol-5-ylmethyl)-5-oxo-imidazol-2-ylidene]-piperidin-1-ium-4-yl-ammonium
SMILES	c1cc2c(cc1CC3=NC(=[NH+]C4CC[NH2+]CC4)NC3=O)OCO2
Canonical_SMILES	O=C1N/C(=[NH]/C2CC[NH2+]CC2)/N=C1Cc1ccc2c(c1)OCO2
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/h1-2,8,11,17H,3-7,9H2,(H,18,20,21)/p+2/fC16H20N4O3/h17-18,20H/q+2
InChI_3D	1S/C16H19N4O3/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/h1-2,8,11,17-18H,3-7,9H2,(H,20,21)/p+1/b18-16+
AuxInfo	1/1/N:1,2,10,11,12,13,16,3,14,4,15,7,5,6,8,9,20,19,17,18,21,22,23/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNN+N+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;;s10;s11;;s10s11;s4s7;d7s9;s8s9;w9s15;s12s13;d8;s5s14;s6s14;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s18;s19;s20;s20;/rC:2.2477,-6.0705,0;2.5282,-7.0363,0;.5775,-6.545,0;1.2723,-5.8249,0;1.8237,-7.754,0;.8471,-7.508,0;.7229,-3.9018,0;-.216,-3.5576,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9569,-9.1338,0;;.9976,-4.8634,0;1.3392,-3.1125,0;-.1849,-2.5579,0;1.1236,-1.3417,0;0,2.0104,0;-1.0446,-4.1175,0;1.8914,-8.7587,0;.3113,-8.3608,0;2.5948,-5.7107,0;3.0131,-7.1584,0;.0927,-6.4226,0;-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;1.1906,-9.5759,0;.5417,-9.4125,0;-.321,-.3833,0;.5169,-5.0007,0;1.4784,-4.726,0;-.5795,-2.2508,0;1.6161,-1.2553,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL5193677_p0_t1;CHEMBL5193677_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p0_t1.sdf