CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195521_p0_t1 (108581)

Formula C₁₇H₁₄N₃O₃

MW 308.32

InChIKey ZDINVWCJHPMIKS-RIGMAJJLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

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 2.77

logP 2.1949

PSA 83.77

MR 93.3984

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.32103

PM7_Total_Energy_ev -3711.67837

PM7_Electronic_Energy_ev -26381.48124

PM7_Dipole_Debye 10.57384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.377

PM7_LUMO_Energy_ev -6.406

PM7_COSMO_Area_square_ang 313.71

PM7_COSMO_Volue_cubic_ang 348.78

PM7_Electron_Affinity_ev 6.406

PM7_Ionization_Energy_ev 11.377

PM7_Energy_Gap_ev 4.971

PM7_Global_Hardness_ev 2.4855

PM7_Global_Softness_ev 0.40233353450010056

PM7_Chemical_Potential_ev -8.8915

PM7_Electronigativity_ev 8.8915

PM7_Back_Donation_Energy_ev -0.621375

PM7_Electrophilicity_ev 15.903997636290486

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

SMILES c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3ccc4c(c3)OCO4

Canonical_SMILES O=C1N/C(=[NH]/c2ccccc2)/N=C1Cc1ccc2c(c1)OCO2

InChI 1/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H,18,20,21)/p+1/fC17H14N3O3/h18,20H/q+1

InChI_3D 1S/C17H14N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9,18H,8,10H2,(H,20,21)/b18-17+

AuxInfo 1/1/N:1,2,3,5,6,4,7,17,8,16,9,10,13,11,12,14,15,20,18,19,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;;s9s13;d13s15;s14s15;s10w15;d14;s11s16;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s19;s20;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7711,-2.5364,0;2.8023,-.3946,0;3.965,.8932,0;-1.3597,-3.3519,0;-2.1729,-1.5119,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.359,-3.2382,0;-2.7661,-2.317,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9801,-3.4041,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-3.1093,-3.9098,0;-3.768,-2.4195,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2739,-2.5886,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1576,-3.8092,0;-2.3748,-1.0545,0;-4.1846,-3.8603,0;-4.4552,-3.2483,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates ChEBI195521_p0_t1;ChEBI195521_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t1.sdf

Formula	C₁₇H₁₄N₃O₃
MW	308.32
InChIKey	ZDINVWCJHPMIKS-RIGMAJJLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
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	2.77
logP	2.1949
PSA	83.77
MR	93.3984
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.32103
PM7_Total_Energy_ev	-3711.67837
PM7_Electronic_Energy_ev	-26381.48124
PM7_Dipole_Debye	10.57384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.377
PM7_LUMO_Energy_ev	-6.406
PM7_COSMO_Area_square_ang	313.71
PM7_COSMO_Volue_cubic_ang	348.78
PM7_Electron_Affinity_ev	6.406
PM7_Ionization_Energy_ev	11.377
PM7_Energy_Gap_ev	4.971
PM7_Global_Hardness_ev	2.4855
PM7_Global_Softness_ev	0.40233353450010056
PM7_Chemical_Potential_ev	-8.8915
PM7_Electronigativity_ev	8.8915
PM7_Back_Donation_Energy_ev	-0.621375
PM7_Electrophilicity_ev	15.903997636290486
OPENEYE_Name	(~{Z})-[4-(1,3-benzodioxol-5-ylmethyl)-5-oxo-imidazol-2-ylidene]-phenyl-ammonium
SMILES	c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3ccc4c(c3)OCO4
Canonical_SMILES	O=C1N/C(=[NH]/c2ccccc2)/N=C1Cc1ccc2c(c1)OCO2
InChI	1/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H,18,20,21)/p+1/fC17H14N3O3/h18,20H/q+1
InChI_3D	1S/C17H14N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9,18H,8,10H2,(H,20,21)/b18-17+
AuxInfo	1/1/N:1,2,3,5,6,4,7,17,8,16,9,10,13,11,12,14,15,20,18,19,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;;s9s13;d13s15;s14s15;s10w15;d14;s11s16;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s19;s20;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7711,-2.5364,0;2.8023,-.3946,0;3.965,.8932,0;-1.3597,-3.3519,0;-2.1729,-1.5119,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.359,-3.2382,0;-2.7661,-2.317,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9801,-3.4041,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-3.1093,-3.9098,0;-3.768,-2.4195,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2739,-2.5886,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1576,-3.8092,0;-2.3748,-1.0545,0;-4.1846,-3.8603,0;-4.4552,-3.2483,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	ChEBI195521_p0_t1;ChEBI195521_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t1.sdf