CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36081_p7 (11734)

Formula C₂₀H₂₅N₂

MW 293.43

InChIKey JLHICAHYXYIJFE-WTNVSEQCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 7

Number_Bonds 53

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 6

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 3.09

logP 3.6768

PSA 16.47

MR 96.0834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.33503

PM7_Total_Energy_ev -3160.38218

PM7_Electronic_Energy_ev -29214.48626

PM7_Dipole_Debye 7.52821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.143

PM7_LUMO_Energy_ev -3.194

PM7_COSMO_Area_square_ang 282.41

PM7_COSMO_Volue_cubic_ang 357.25

PM7_Electron_Affinity_ev 3.194

PM7_Ionization_Energy_ev 11.143

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -7.1685

PM7_Electronigativity_ev 7.1685

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 6.464636086300164

OPENEYE_Name (1~{R},4~{R},12~{R},13~{S},14~{R},16~{R},18~{R})-5-aza-14-azoniaheptacyclo[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)C4[NH+](C5)CCC7

Canonical_SMILES c1ccc2c(c1)[C@]13[C@@H]4C[N@@H+]5[C@H]1[C@]1(CCC5)CC[C@@]3(N2)[C@H](C4)C1

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/p+1/fC20H25N2/h22H/q+1

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/p+1/t13-,14+,17+,18-,19-,20-/m1/s1

AuxInfo 1/1/N:1,2,7,3,4,8,9,10,13,11,12,14,15,16,5,6,17,19,20,18,21,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;1.4598,-.3934,0;

Duplicates ChEBI36081_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p7.sdf

Formula	C₂₀H₂₅N₂
MW	293.43
InChIKey	JLHICAHYXYIJFE-WTNVSEQCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	7
Number_Bonds	53
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	6
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	3.09
logP	3.6768
PSA	16.47
MR	96.0834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.33503
PM7_Total_Energy_ev	-3160.38218
PM7_Electronic_Energy_ev	-29214.48626
PM7_Dipole_Debye	7.52821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.143
PM7_LUMO_Energy_ev	-3.194
PM7_COSMO_Area_square_ang	282.41
PM7_COSMO_Volue_cubic_ang	357.25
PM7_Electron_Affinity_ev	3.194
PM7_Ionization_Energy_ev	11.143
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-7.1685
PM7_Electronigativity_ev	7.1685
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	6.464636086300164
OPENEYE_Name	(1~{R},4~{R},12~{R},13~{S},14~{R},16~{R},18~{R})-5-aza-14-azoniaheptacyclo[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)C4[NH+](C5)CCC7
Canonical_SMILES	c1ccc2c(c1)[C@]13[C@@H]4C[N@@H+]5[C@H]1[C@]1(CCC5)CC[C@@]3(N2)[C@H](C4)C1
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/p+1/fC20H25N2/h22H/q+1
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/p+1/t13-,14+,17+,18-,19-,20-/m1/s1
AuxInfo	1/1/N:1,2,7,3,4,8,9,10,13,11,12,14,15,16,5,6,17,19,20,18,21,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;1.4598,-.3934,0;
Duplicates	ChEBI36081_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36081_p7.sdf