CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194689_p0_t1 (2537324)

Formula C₁₈H₁₆N₃O₃

MW 322.34

InChIKey OAGGGHKDFRAKLW-MLTHDPMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.2374

PSA 83.77

MR 98.2054

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.5712

PM7_Total_Energy_ev -3862.163

PM7_Electronic_Energy_ev -27984.36666

PM7_Dipole_Debye 10.03632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.284

PM7_LUMO_Energy_ev -6.283

PM7_COSMO_Area_square_ang 335.25

PM7_COSMO_Volue_cubic_ang 367.27

PM7_Electron_Affinity_ev 6.283

PM7_Ionization_Energy_ev 11.284

PM7_Energy_Gap_ev 5.001

PM7_Global_Hardness_ev 2.5005

PM7_Global_Softness_ev 0.39992001599680066

PM7_Chemical_Potential_ev -8.7835

PM7_Electronigativity_ev 8.7835

PM7_Back_Donation_Energy_ev -0.625125

PM7_Electrophilicity_ev 15.426889072185563

OPENEYE_Name (~{Z})-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-imidazol-2-ylidene]-phenyl-ammonium

SMILES c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3ccc4c(c3)OCCO4

Canonical_SMILES O=C1N/C(=[NH]/c2ccccc2)/N=C1Cc1ccc2c(c1)OCCO2

InChI 1/C18H15N3O3/c22-17-14(20-18(21-17)19-13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)24-9-8-23-15/h1-7,11H,8-10H2,(H,19,21,22)/p+1/fC18H16N3O3/h19,21H/q+1

InChI_3D 1S/C18H16N3O3/c22-17-14(20-18(21-17)19-13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)24-9-8-23-15/h1-7,11,19H,8-10H2,(H,21,22)/b19-18+

AuxInfo 1/1/N:1,2,3,5,6,4,7,16,17,18,8,9,10,13,11,12,14,15,21,19,20,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;;s16;s9s13;d13s15;s14s15;s10w15;d14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s20;s21;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7712,-2.5363,0;2.8023,-.3946,0;3.965,.8932,0;-1.3598,-3.3516,0;-2.1728,-1.512,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.3589,-3.238,0;-2.7666,-2.3187,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9474,-3.9424,0;-4.3551,-3.0231,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.9456,-4.0513,0;-3.761,-2.2127,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2739,-2.5885,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1576,-3.809,0;-2.3747,-1.0546,0;-3.9139,-4.4413,0;-4.4328,-4.0624,0;-4.7703,-3.3017,0;-4.7012,-2.6623,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates CHEMBL5194689_p0_t1;CHEMBL5194689_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p0_t1.sdf

Formula	C₁₈H₁₆N₃O₃
MW	322.34
InChIKey	OAGGGHKDFRAKLW-MLTHDPMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.2374
PSA	83.77
MR	98.2054
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.5712
PM7_Total_Energy_ev	-3862.163
PM7_Electronic_Energy_ev	-27984.36666
PM7_Dipole_Debye	10.03632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.284
PM7_LUMO_Energy_ev	-6.283
PM7_COSMO_Area_square_ang	335.25
PM7_COSMO_Volue_cubic_ang	367.27
PM7_Electron_Affinity_ev	6.283
PM7_Ionization_Energy_ev	11.284
PM7_Energy_Gap_ev	5.001
PM7_Global_Hardness_ev	2.5005
PM7_Global_Softness_ev	0.39992001599680066
PM7_Chemical_Potential_ev	-8.7835
PM7_Electronigativity_ev	8.7835
PM7_Back_Donation_Energy_ev	-0.625125
PM7_Electrophilicity_ev	15.426889072185563
OPENEYE_Name	(~{Z})-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-imidazol-2-ylidene]-phenyl-ammonium
SMILES	c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3ccc4c(c3)OCCO4
Canonical_SMILES	O=C1N/C(=[NH]/c2ccccc2)/N=C1Cc1ccc2c(c1)OCCO2
InChI	1/C18H15N3O3/c22-17-14(20-18(21-17)19-13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)24-9-8-23-15/h1-7,11H,8-10H2,(H,19,21,22)/p+1/fC18H16N3O3/h19,21H/q+1
InChI_3D	1S/C18H16N3O3/c22-17-14(20-18(21-17)19-13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)24-9-8-23-15/h1-7,11,19H,8-10H2,(H,21,22)/b19-18+
AuxInfo	1/1/N:1,2,3,5,6,4,7,16,17,18,8,9,10,13,11,12,14,15,21,19,20,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;;s16;s9s13;d13s15;s14s15;s10w15;d14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s20;s21;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7712,-2.5363,0;2.8023,-.3946,0;3.965,.8932,0;-1.3598,-3.3516,0;-2.1728,-1.512,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.3589,-3.238,0;-2.7666,-2.3187,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9474,-3.9424,0;-4.3551,-3.0231,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.9456,-4.0513,0;-3.761,-2.2127,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2739,-2.5885,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1576,-3.809,0;-2.3747,-1.0546,0;-3.9139,-4.4413,0;-4.4328,-4.0624,0;-4.7703,-3.3017,0;-4.7012,-2.6623,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	CHEMBL5194689_p0_t1;CHEMBL5194689_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p0_t1.sdf