CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI78_p0 (95)

Formula C₁₈H₂₀N₂

MW 264.37

InChIKey LCVACABZTLIWCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.9008

PSA 19.03

MR 89.1137

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.55915

PM7_Total_Energy_ev -2851.96253

PM7_Electronic_Energy_ev -22767.99452

PM7_Dipole_Debye 2.74721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 283.59

PM7_COSMO_Volue_cubic_ang 336.8

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.1855

PM7_Electronigativity_ev 4.1855

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 2.208852635228849

OPENEYE_Name (1~{R},13~{S},14~{E})-14-ethylidene-12-methylene-1,10-diazatetracyclo[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)CN(C3)CC4

Canonical_SMILES C/C=C1/CN2CC[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

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/b13-3-/t14-/m1/s1

AuxInfo 1/0/N:18,11,12,1,2,3,4,15,16,14,13,9,10,17,5,6,7,8,19,20/rA:40cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI78_p0;ChEBI182901_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p0.sdf

Formula	C₁₈H₂₀N₂
MW	264.37
InChIKey	LCVACABZTLIWCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.9008
PSA	19.03
MR	89.1137
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.55915
PM7_Total_Energy_ev	-2851.96253
PM7_Electronic_Energy_ev	-22767.99452
PM7_Dipole_Debye	2.74721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	283.59
PM7_COSMO_Volue_cubic_ang	336.8
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.1855
PM7_Electronigativity_ev	4.1855
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	2.208852635228849
OPENEYE_Name	(1~{R},13~{S},14~{E})-14-ethylidene-12-methylene-1,10-diazatetracyclo[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)CN(C3)CC4
Canonical_SMILES	C/C=C1/CN2CC[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
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/b13-3-/t14-/m1/s1
AuxInfo	1/0/N:18,11,12,1,2,3,4,15,16,14,13,9,10,17,5,6,7,8,19,20/rA:40cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI78_p0;ChEBI182901_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI78_p0.sdf