CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32290 (10211)

Formula C₁₇H₁₆NO₂

MW 266.32

InChIKey DYLVVAHQPYKZRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.8538

PSA 22.34

MR 80.881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.18773

PM7_Total_Energy_ev -3073.07689

PM7_Electronic_Energy_ev -21974.71742

PM7_Dipole_Debye 5.85265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.339

PM7_LUMO_Energy_ev -5.366

PM7_COSMO_Area_square_ang 284.14

PM7_COSMO_Volue_cubic_ang 314.74

PM7_Electron_Affinity_ev 5.366

PM7_Ionization_Energy_ev 12.339

PM7_Energy_Gap_ev 6.973

PM7_Global_Hardness_ev 3.4865

PM7_Global_Softness_ev 0.286820593718629

PM7_Chemical_Potential_ev -8.8525

PM7_Electronigativity_ev 8.8525

PM7_Back_Donation_Energy_ev -0.871625

PM7_Electrophilicity_ev 11.23859977771404

OPENEYE_Name 4,5-dimethoxy-9-azoniatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,4,6,8,12,14-heptaene

SMILES c1cc2c3cc(c(cc3c[n+]4c2c(c1)CC4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)c[n+]1c3c2cccc3CC1

InChI 1/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1

InChI_3D 1S/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1

AuxInfo 1/0/N:16,17,1,3,2,14,15,4,5,6,10,8,7,9,12,13,11,18,19,20/CRV:18+1/rA:36nCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s6;d5s7s8;d3;d7s10;s4;s5d12;s10;s14;;;d6s11s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;.8866,-.5084,0;.8866,1.5462,0;2.66,-.5097,0;2.6635,1.5469,0;1.7746,0,0;1.7733,1.0273,0;4.4381,1.5218,0;3.5469,1.022,0;;0,1.0273,0;5.3118,1.0353,0;5.3194,.0131,0;-.8638,-1.5013,0;-1.732,1.0222,0;3.5546,-.0001,0;-.8653,-.5013,0;-.8675,1.5247,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;.8864,-1.0084,0;.8866,2.0462,0;2.6589,-1.0097,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5899,0;-2.1643,.7709,0;-1.9833,1.4544,0;

Duplicates ChEBI32290

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32290.sdf

Formula	C₁₇H₁₆NO₂
MW	266.32
InChIKey	DYLVVAHQPYKZRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.8538
PSA	22.34
MR	80.881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.18773
PM7_Total_Energy_ev	-3073.07689
PM7_Electronic_Energy_ev	-21974.71742
PM7_Dipole_Debye	5.85265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.339
PM7_LUMO_Energy_ev	-5.366
PM7_COSMO_Area_square_ang	284.14
PM7_COSMO_Volue_cubic_ang	314.74
PM7_Electron_Affinity_ev	5.366
PM7_Ionization_Energy_ev	12.339
PM7_Energy_Gap_ev	6.973
PM7_Global_Hardness_ev	3.4865
PM7_Global_Softness_ev	0.286820593718629
PM7_Chemical_Potential_ev	-8.8525
PM7_Electronigativity_ev	8.8525
PM7_Back_Donation_Energy_ev	-0.871625
PM7_Electrophilicity_ev	11.23859977771404
OPENEYE_Name	4,5-dimethoxy-9-azoniatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,4,6,8,12,14-heptaene
SMILES	c1cc2c3cc(c(cc3c[n+]4c2c(c1)CC4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)c[n+]1c3c2cccc3CC1
InChI	1/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1
InChI_3D	1S/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1
AuxInfo	1/0/N:16,17,1,3,2,14,15,4,5,6,10,8,7,9,12,13,11,18,19,20/CRV:18+1/rA:36nCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s6;d5s7s8;d3;d7s10;s4;s5d12;s10;s14;;;d6s11s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;.8866,-.5084,0;.8866,1.5462,0;2.66,-.5097,0;2.6635,1.5469,0;1.7746,0,0;1.7733,1.0273,0;4.4381,1.5218,0;3.5469,1.022,0;;0,1.0273,0;5.3118,1.0353,0;5.3194,.0131,0;-.8638,-1.5013,0;-1.732,1.0222,0;3.5546,-.0001,0;-.8653,-.5013,0;-.8675,1.5247,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;.8864,-1.0084,0;.8866,2.0462,0;2.6589,-1.0097,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5899,0;-2.1643,.7709,0;-1.9833,1.4544,0;
Duplicates	ChEBI32290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32290.sdf