CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI78_p7 (96)

Formula C₁₈H₂₁N₂

MW 265.38

InChIKey LCVACABZTLIWCE-PVTLDAIWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.115

PSA 20.23

MR 90.0764

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.63255

PM7_Total_Energy_ev -2859.11692

PM7_Electronic_Energy_ev -23151.60083

PM7_Dipole_Debye 8.04232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.34

PM7_LUMO_Energy_ev -3.392

PM7_COSMO_Area_square_ang 285.43

PM7_COSMO_Volue_cubic_ang 340.46

PM7_Electron_Affinity_ev 3.392

PM7_Ionization_Energy_ev 11.34

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -7.366

PM7_Electronigativity_ev 7.366

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 6.82661751383996

OPENEYE_Name (1~{R},13~{S},14~{E})-14-ethylidene-12-methylene-10-aza-1-azoniatetracyclo[11.2.2.0^{3,11}.0^{4,9}]heptadeca-3(11),4,6,8-tetraene

SMILES c1ccc2c(c1)c3c([nH]2)C(=C)C4C(=CC)C[NH+](C3)CC4

Canonical_SMILES C/C=C1/C[N@H+]2CC[C@@H]1C(=C)c1c(C2)c2c([nH]1)cccc2

InChI 1/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/p+1/fC18H21N2/h20H/q+1

InChI_3D 1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/p+1/b13-3-/t14-/m1/s1

AuxInfo 1/1/N:18,11,12,1,2,3,4,15,16,14,13,9,10,17,5,6,7,8,19,20/F:m/rA:41cCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;;d9;w10;s6;s10;;s15;s9s10s15;s12;s7s8;s13s14s16;s1;s2;s3;s4;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;3.3598,2.6978,0;4.9837,1.8161,0;3.0758,3.6566,0;5.9425,2.1001,0;3.1075,.2968,0;4.8791,.8216,0;4.6268,-1.5794,0;4.7313,-.5849,0;4.3543,2.5932,0;6.1759,3.0725,0;1.6691,2.4752,0;4.102,.1923,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.5896,3.7733,0;3.42,4.0193,0;6.3052,1.7559,0;3.1857,-.1971,0;2.6507,.0934,0;5.373,.8998,0;5.0825,.3648,0;5.1206,-1.5012,0;4.8301,-2.0362,0;5.0252,-.1804,0;5.1981,-.7641,0;4.1158,2.1538,0;5.6897,3.1892,0;6.6621,2.9558,0;6.2927,3.5587,0;1.5652,2.9643,0;3.96,.6717,0;

Duplicates ChEBI78_p7;ChEBI182901_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p7.sdf

Formula	C₁₈H₂₁N₂
MW	265.38
InChIKey	LCVACABZTLIWCE-PVTLDAIWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.115
PSA	20.23
MR	90.0764
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.63255
PM7_Total_Energy_ev	-2859.11692
PM7_Electronic_Energy_ev	-23151.60083
PM7_Dipole_Debye	8.04232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.34
PM7_LUMO_Energy_ev	-3.392
PM7_COSMO_Area_square_ang	285.43
PM7_COSMO_Volue_cubic_ang	340.46
PM7_Electron_Affinity_ev	3.392
PM7_Ionization_Energy_ev	11.34
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-7.366
PM7_Electronigativity_ev	7.366
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	6.82661751383996
OPENEYE_Name	(1~{R},13~{S},14~{E})-14-ethylidene-12-methylene-10-aza-1-azoniatetracyclo[11.2.2.0^{3,11}.0^{4,9}]heptadeca-3(11),4,6,8-tetraene
SMILES	c1ccc2c(c1)c3c([nH]2)C(=C)C4C(=CC)C[NH+](C3)CC4
Canonical_SMILES	C/C=C1/C[N@H+]2CC[C@@H]1C(=C)c1c(C2)c2c([nH]1)cccc2
InChI	1/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/p+1/fC18H21N2/h20H/q+1
InChI_3D	1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/p+1/b13-3-/t14-/m1/s1
AuxInfo	1/1/N:18,11,12,1,2,3,4,15,16,14,13,9,10,17,5,6,7,8,19,20/F:m/rA:41cCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;;d9;w10;s6;s10;;s15;s9s10s15;s12;s7s8;s13s14s16;s1;s2;s3;s4;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;3.3598,2.6978,0;4.9837,1.8161,0;3.0758,3.6566,0;5.9425,2.1001,0;3.1075,.2968,0;4.8791,.8216,0;4.6268,-1.5794,0;4.7313,-.5849,0;4.3543,2.5932,0;6.1759,3.0725,0;1.6691,2.4752,0;4.102,.1923,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.5896,3.7733,0;3.42,4.0193,0;6.3052,1.7559,0;3.1857,-.1971,0;2.6507,.0934,0;5.373,.8998,0;5.0825,.3648,0;5.1206,-1.5012,0;4.8301,-2.0362,0;5.0252,-.1804,0;5.1981,-.7641,0;4.1158,2.1538,0;5.6897,3.1892,0;6.6621,2.9558,0;6.2927,3.5587,0;1.5652,2.9643,0;3.96,.6717,0;
Duplicates	ChEBI78_p7;ChEBI182901_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p7.sdf