CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48269_p7 (13920)

Formula C₁₆H₁₈N₂O₂

MW 270.33

InChIKey VZMAHZAQMKNJIG-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 3.3171

PSA 69.7

MR 83.9359

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.09782

PM7_Total_Energy_ev -3170.20284

PM7_Electronic_Energy_ev -23134.22513

PM7_Dipole_Debye 12.24143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 290.34

PM7_COSMO_Volue_cubic_ang 330.84

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 2.9396368907354584

OPENEYE_Name (9~{S},11~{S})-9-(2-methylprop-1-enyl)-3-aza-10-azoniatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraene-11-carboxylate

SMILES c1cc2c3c(c[nH]c3c1)CC([NH2+]C2C=C(C)C)C(=O)[O-]

Canonical_SMILES CC(=C[C@@H]1[NH2+][C@@H](Cc2c3c1cccc3[nH]c2)C(=O)O)C

InChI 1/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/f/h18H

InChI_3D 1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,9,12,4,10,7,6,8,13,14,5,11,17,18,19,20/E:(1,2)(19,20)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;;s7;s6s9;s11s12;s10;s10;s4s8;s13s14;d11;s11;s1;s2;s3;s4;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;/rC:;-.5,.866,0;1,0,0;2.5827,2.0685,0;1,1.7321,0;0,1.7321,0;1.6691,2.4752,0;1.5,.866,0;-1.243,1.8664,0;-2.2211,2.0743,0;-.3754,5.3797,0;1.5053,3.4617,0;-.5738,2.6096,0;.6319,3.9487,0;-2.5301,3.0254,0;-2.8902,1.3312,0;2.4781,1.0739,0;-.2934,3.5694,0;.0449,6.287,0;-1.3714,5.29,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;3.0157,2.3185,0;-1.0884,1.3909,0;1.6455,3.9416,0;2.0044,3.4318,0;-1.0105,2.8531,0;.9665,4.3202,0;-2.0546,3.1799,0;-3.0056,2.8709,0;-2.6846,3.5009,0;-3.2618,1.6658,0;-2.5187,.9966,0;-3.2248,.9596,0;2.8497,.7394,0;-.7925,3.5994,0;-.3753,4.0627,0;

Duplicates ChEBI48269_p7;ChEBI48270_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48269_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48269_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48269_p7.sdf

Formula	C₁₆H₁₈N₂O₂
MW	270.33
InChIKey	VZMAHZAQMKNJIG-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	3.3171
PSA	69.7
MR	83.9359
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.09782
PM7_Total_Energy_ev	-3170.20284
PM7_Electronic_Energy_ev	-23134.22513
PM7_Dipole_Debye	12.24143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	290.34
PM7_COSMO_Volue_cubic_ang	330.84
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	2.9396368907354584
OPENEYE_Name	(9~{S},11~{S})-9-(2-methylprop-1-enyl)-3-aza-10-azoniatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraene-11-carboxylate
SMILES	c1cc2c3c(c[nH]c3c1)CC([NH2+]C2C=C(C)C)C(=O)[O-]
Canonical_SMILES	CC(=C[C@@H]1[NH2+][C@@H](Cc2c3c1cccc3[nH]c2)C(=O)O)C
InChI	1/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/f/h18H
InChI_3D	1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,9,12,4,10,7,6,8,13,14,5,11,17,18,19,20/E:(1,2)(19,20)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;;s7;s6s9;s11s12;s10;s10;s4s8;s13s14;d11;s11;s1;s2;s3;s4;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;/rC:;-.5,.866,0;1,0,0;2.5827,2.0685,0;1,1.7321,0;0,1.7321,0;1.6691,2.4752,0;1.5,.866,0;-1.243,1.8664,0;-2.2211,2.0743,0;-.3754,5.3797,0;1.5053,3.4617,0;-.5738,2.6096,0;.6319,3.9487,0;-2.5301,3.0254,0;-2.8902,1.3312,0;2.4781,1.0739,0;-.2934,3.5694,0;.0449,6.287,0;-1.3714,5.29,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;3.0157,2.3185,0;-1.0884,1.3909,0;1.6455,3.9416,0;2.0044,3.4318,0;-1.0105,2.8531,0;.9665,4.3202,0;-2.0546,3.1799,0;-3.0056,2.8709,0;-2.6846,3.5009,0;-3.2618,1.6658,0;-2.5187,.9966,0;-3.2248,.9596,0;2.8497,.7394,0;-.7925,3.5994,0;-.3753,4.0627,0;
Duplicates	ChEBI48269_p7;ChEBI48270_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48269_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48269_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48269_p7.sdf