CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193677_p7_t0 (2536199)

Formula C₁₆H₂₀N₄O₃

MW 316.36

InChIKey QGGNWMQODZFHNG-LMRIQYJONA-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 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.0404

PSA 95.75

MR 91.2095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 326.15102

PM7_Total_Energy_ev -3848.5136

PM7_Electronic_Energy_ev -29046.76888

PM7_Dipole_Debye 24.69019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.798

PM7_LUMO_Energy_ev -7.441

PM7_COSMO_Area_square_ang 328.98

PM7_COSMO_Volue_cubic_ang 369.3

PM7_Electron_Affinity_ev 7.441

PM7_Ionization_Energy_ev 13.798

PM7_Energy_Gap_ev 6.357

PM7_Global_Hardness_ev 3.1785

PM7_Global_Softness_ev 0.3146138115463269

PM7_Chemical_Potential_ev -10.6195

PM7_Electronigativity_ev 10.6195

PM7_Back_Donation_Energy_ev -0.794625

PM7_Electrophilicity_ev 17.74009442347019

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

SMILES c1cc2c(cc1C=C3C(=O)NC(=[NH+]3)NC4CC[NH2+]CC4)OCO2

Canonical_SMILES O=c1[nH]c([nH]/c/1=Cc1ccc2c(c1)OCO2)NC1CC[NH2+]CC1

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)/p+2/fC16H20N4O3/h17-20H/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/h1-2,7-8,11,17-19H,3-6,9H2,(H,20,21)/p+1/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:43nCCCCCCCCCCCCCCCCN+NN+NOOOHHHHHHHHHHHHHHHHHHHH/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;s17;s19;/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;-.3221,2.3928,0;1.6161,-1.2553,0;1.8388,-3.1303,0;.3221,2.3928,0;

Duplicates CHEMBL5193677_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p7_t0.sdf

Formula	C₁₆H₂₀N₄O₃
MW	316.36
InChIKey	QGGNWMQODZFHNG-LMRIQYJONA-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	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.0404
PSA	95.75
MR	91.2095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	326.15102
PM7_Total_Energy_ev	-3848.5136
PM7_Electronic_Energy_ev	-29046.76888
PM7_Dipole_Debye	24.69019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.798
PM7_LUMO_Energy_ev	-7.441
PM7_COSMO_Area_square_ang	328.98
PM7_COSMO_Volue_cubic_ang	369.3
PM7_Electron_Affinity_ev	7.441
PM7_Ionization_Energy_ev	13.798
PM7_Energy_Gap_ev	6.357
PM7_Global_Hardness_ev	3.1785
PM7_Global_Softness_ev	0.3146138115463269
PM7_Chemical_Potential_ev	-10.6195
PM7_Electronigativity_ev	10.6195
PM7_Back_Donation_Energy_ev	-0.794625
PM7_Electrophilicity_ev	17.74009442347019
OPENEYE_Name	(4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-(piperidin-1-ium-4-ylamino)-1~{H}-imidazol-3-ium-5-one
SMILES	c1cc2c(cc1C=C3C(=O)NC(=[NH+]3)NC4CC[NH2+]CC4)OCO2
Canonical_SMILES	O=c1[nH]c([nH]/c/1=Cc1ccc2c(c1)OCO2)NC1CC[NH2+]CC1
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)/p+2/fC16H20N4O3/h17-20H/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/h1-2,7-8,11,17-19H,3-6,9H2,(H,20,21)/p+1/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:43nCCCCCCCCCCCCCCCCN+NN+NOOOHHHHHHHHHHHHHHHHHHHH/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;s17;s19;/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;-.3221,2.3928,0;1.6161,-1.2553,0;1.8388,-3.1303,0;.3221,2.3928,0;
Duplicates	CHEMBL5193677_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193677_p7_t0.sdf