CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36081_p0 (11733)

Formula C₂₀H₂₄N₂

MW 292.42

InChIKey JLHICAHYXYIJFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 7

Number_Bonds 52

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 6

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 3.09

logP 3.4626

PSA 15.27

MR 95.1207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.71179

PM7_Total_Energy_ev -3153.03852

PM7_Electronic_Energy_ev -28777.53455

PM7_Dipole_Debye 3.28305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.073

PM7_LUMO_Energy_ev 0.521

PM7_COSMO_Area_square_ang 280.5

PM7_COSMO_Volue_cubic_ang 353.35

PM7_Electron_Affinity_ev -0.521

PM7_Ionization_Energy_ev 8.073

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -3.776

PM7_Electronigativity_ev 3.776

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 1.6590849429834769

OPENEYE_Name (1~{R},4~{R},12~{R},13~{S},14~{R},16~{R},18~{R})-5,14-diazaheptacyclo[12.5.3.0^{1,13}.0^{4,12}.0^{4,18}.0^{6,11}.0^{12,16}]docosa-6,8,10-triene

SMILES c1ccc2c(c1)C34C5CC6C3(N2)CCC7(C6)C4N(C5)CCC7

Canonical_SMILES C1CN2C[C@H]3[C@]45[C@@H]2[C@]2(C1)CC[C@]5([C@@H](C2)C3)Nc1c4cccc1

InChI 1/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2

InChI_3D 1S/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2/t13-,14+,17+,18-,19-,20-/m1/s1

AuxInfo 1/0/N:1,2,7,3,4,8,9,10,13,11,12,14,15,16,5,6,17,19,20,18,21,22/rA:46cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;;;s7;;s11s12;s11s14;;s5s16s17;s8s9s12s17;s10s15s18;s6s20;s13s14s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;3.2361,-1.6564,0;3.9052,-.9132,0;3.9052,-.9132,0;3.2361,-1.6564,0;4.0608,.7375,0;4.2653,.781,0;2.2579,-1.4484,0;2.4489,-1.3634,0;3.9563,1.732,0;3.1473,.3308,0;2.618,.2458,0;2.4781,1.0739,0;3.5962,.0378,0;2.2579,-1.4484,0;3.2579,-1.4484,0;1.9489,-.4974,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.6601,-1.9213,0;3.0488,-2.1199,0;4.3467,-.6785,0;4.213,-1.3072,0;4.3467,-.6785,0;4.213,-1.3072,0;3.6601,-1.9213,0;3.0488,-2.1199,0;4.5499,.8415,0;4.2153,.262,0;4.7068,1.0157,0;4.5731,.387,0;2.2405,-1.9481,0;1.7628,-1.518,0;2.6034,-1.8389,0;1.9921,-1.5668,0;4.2909,2.1036,0;3.4818,-.0408,0;2.1425,.4003,0;3.5518,-1.853,0;

Duplicates ChEBI36081_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p0.sdf

Formula	C₂₀H₂₄N₂
MW	292.42
InChIKey	JLHICAHYXYIJFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	7
Number_Bonds	52
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	6
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	3.09
logP	3.4626
PSA	15.27
MR	95.1207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.71179
PM7_Total_Energy_ev	-3153.03852
PM7_Electronic_Energy_ev	-28777.53455
PM7_Dipole_Debye	3.28305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.073
PM7_LUMO_Energy_ev	0.521
PM7_COSMO_Area_square_ang	280.5
PM7_COSMO_Volue_cubic_ang	353.35
PM7_Electron_Affinity_ev	-0.521
PM7_Ionization_Energy_ev	8.073
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-3.776
PM7_Electronigativity_ev	3.776
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	1.6590849429834769
OPENEYE_Name	(1~{R},4~{R},12~{R},13~{S},14~{R},16~{R},18~{R})-5,14-diazaheptacyclo[12.5.3.0^{1,13}.0^{4,12}.0^{4,18}.0^{6,11}.0^{12,16}]docosa-6,8,10-triene
SMILES	c1ccc2c(c1)C34C5CC6C3(N2)CCC7(C6)C4N(C5)CCC7
Canonical_SMILES	C1CN2C[C@H]3[C@]45[C@@H]2[C@]2(C1)CC[C@]5([C@@H](C2)C3)Nc1c4cccc1
InChI	1/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2
InChI_3D	1S/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2/t13-,14+,17+,18-,19-,20-/m1/s1
AuxInfo	1/0/N:1,2,7,3,4,8,9,10,13,11,12,14,15,16,5,6,17,19,20,18,21,22/rA:46cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;;;s7;;s11s12;s11s14;;s5s16s17;s8s9s12s17;s10s15s18;s6s20;s13s14s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;3.2361,-1.6564,0;3.9052,-.9132,0;3.9052,-.9132,0;3.2361,-1.6564,0;4.0608,.7375,0;4.2653,.781,0;2.2579,-1.4484,0;2.4489,-1.3634,0;3.9563,1.732,0;3.1473,.3308,0;2.618,.2458,0;2.4781,1.0739,0;3.5962,.0378,0;2.2579,-1.4484,0;3.2579,-1.4484,0;1.9489,-.4974,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.6601,-1.9213,0;3.0488,-2.1199,0;4.3467,-.6785,0;4.213,-1.3072,0;4.3467,-.6785,0;4.213,-1.3072,0;3.6601,-1.9213,0;3.0488,-2.1199,0;4.5499,.8415,0;4.2153,.262,0;4.7068,1.0157,0;4.5731,.387,0;2.2405,-1.9481,0;1.7628,-1.518,0;2.6034,-1.8389,0;1.9921,-1.5668,0;4.2909,2.1036,0;3.4818,-.0408,0;2.1425,.4003,0;3.5518,-1.853,0;
Duplicates	ChEBI36081_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p0.sdf