CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3249_p7 (1144)

Formula C₂₆H₄₆N₂

MW 386.66

InChIKey UVGUDMTZIJXYDY-VEBWGXOHNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 3.6552

PSA 32.08

MR 125.031

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 297.48728

PM7_Total_Energy_ev -4173.21252

PM7_Electronic_Energy_ev -44527.51654

PM7_Dipole_Debye 7.12417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.057

PM7_LUMO_Energy_ev -5.087

PM7_COSMO_Area_square_ang 410.48

PM7_COSMO_Volue_cubic_ang 544.55

PM7_Electron_Affinity_ev 5.087

PM7_Ionization_Energy_ev 13.057

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -9.072

PM7_Electronigativity_ev 9.072

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 10.326371894604767

OPENEYE_Name [(6~{S},8~{R},11~{R},12~{S},15~{S},16~{R})-15-[(1~{S})-1-azaniumylethyl]-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dienyl]-dimethyl-ammonium

SMILES C1=C2CCC(C(C2CCC3C1=CCC4(C3(CCC4C(C)[NH3+])C)C)(C)C)[NH+](C)C

Canonical_SMILES C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)[NH+](C)C)C)[NH3+]

InChI 1/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/p+2/fC26H46N2/h27-28H/q+2

InChI_3D 1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/p+2/t17-,20+,21+,22+,23-,25+,26-/m0/s1

AuxInfo 1/1/N:23,21,22,19,20,24,25,6,9,8,7,2,10,5,11,1,26,4,3,14,13,12,15,18,16,17,27,28/E:(2,3)(6,7)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s4;s6;;s8;;s10;s3s8;s4s9;s10;s7;s5s14;s11s12s16;s13s15;s16;s17;s18;s18;;;;s14s23;s26;s15s24s25;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s27;s27;s28;/rC:;-1.5791,-.4871,0;-.6235,-.7818,0;1,0,0;-2.3121,-1.1672,0;1.3653,.9309,0;2.3542,1.0799,0;.5,-2.1906,0;1.401,-1.7568,0;-2.0654,-3.76,0;-1.1191,-3.4368,0;-.401,-1.7568,0;1.6235,-.7818,0;-2.6652,-2.9599,0;2.9777,.2981,0;-2.0896,-2.1422,0;-1.134,-2.4369,0;2.6123,-.6328,0;-1.3565,-1.462,0;.4752,-3.1247,0;4.3276,-.9795,0;2.5687,-2.3822,0;-4.6811,-4.8304,0;4.8854,.9485,0;4.7973,2.36,0;-3.948,-4.1502,0;-4.6282,-3.4171,0;4.1356,1.6102,0;-.2169,.4505,0;-1.6903,.0004,0;-2.7729,-1.3615,0;-2.5834,-.7472,0;.8753,1.0299,0;1.3778,1.4307,0;2.1949,1.5539,0;2.7933,1.319,0;.8117,-2.5816,0;.1883,-2.5816,0;1.901,-1.7568,0;1.5122,-2.2442,0;-1.8552,-4.2137,0;-2.4946,-4.0165,0;-.6226,-3.3771,0;-1.0078,-3.9243,0;-.0101,-1.445,0;1.136,-.8931,0;-3.0417,-2.6309,0;3.4043,.0374,0;-1.6966,-1.0955,0;-1.0165,-1.8285,0;-.99,-1.1219,0;.6717,-2.665,0;.2786,-3.5845,0;.9349,-3.3212,0;4.2285,-1.4696,0;4.4267,-.4895,0;4.8177,-1.0786,0;3.0685,-2.3947,0;2.0688,-2.3698,0;2.5562,-2.8821,0;-5.0212,-4.4638,0;-5.0476,-5.1705,0;-4.341,-5.1969,0;4.5545,.5736,0;5.2162,1.3234,0;5.2603,.6177,0;4.4224,2.6908,0;5.1722,2.0291,0;5.1281,2.7349,0;-3.608,-4.5167,0;-4.9947,-3.7572,0;-4.2617,-3.0771,0;-4.9683,-3.0506,0;3.7607,1.9411,0;

Duplicates ChEBI3249_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p7.sdf

Formula	C₂₆H₄₆N₂
MW	386.66
InChIKey	UVGUDMTZIJXYDY-VEBWGXOHNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	3.6552
PSA	32.08
MR	125.031
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	297.48728
PM7_Total_Energy_ev	-4173.21252
PM7_Electronic_Energy_ev	-44527.51654
PM7_Dipole_Debye	7.12417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.057
PM7_LUMO_Energy_ev	-5.087
PM7_COSMO_Area_square_ang	410.48
PM7_COSMO_Volue_cubic_ang	544.55
PM7_Electron_Affinity_ev	5.087
PM7_Ionization_Energy_ev	13.057
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-9.072
PM7_Electronigativity_ev	9.072
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	10.326371894604767
OPENEYE_Name	[(6~{S},8~{R},11~{R},12~{S},15~{S},16~{R})-15-[(1~{S})-1-azaniumylethyl]-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dienyl]-dimethyl-ammonium
SMILES	C1=C2CCC(C(C2CCC3C1=CCC4(C3(CCC4C(C)[NH3+])C)C)(C)C)[NH+](C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)[NH+](C)C)C)[NH3+]
InChI	1/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/p+2/fC26H46N2/h27-28H/q+2
InChI_3D	1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/p+2/t17-,20+,21+,22+,23-,25+,26-/m0/s1
AuxInfo	1/1/N:23,21,22,19,20,24,25,6,9,8,7,2,10,5,11,1,26,4,3,14,13,12,15,18,16,17,27,28/E:(2,3)(6,7)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s4;s6;;s8;;s10;s3s8;s4s9;s10;s7;s5s14;s11s12s16;s13s15;s16;s17;s18;s18;;;;s14s23;s26;s15s24s25;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s27;s27;s28;/rC:;-1.5791,-.4871,0;-.6235,-.7818,0;1,0,0;-2.3121,-1.1672,0;1.3653,.9309,0;2.3542,1.0799,0;.5,-2.1906,0;1.401,-1.7568,0;-2.0654,-3.76,0;-1.1191,-3.4368,0;-.401,-1.7568,0;1.6235,-.7818,0;-2.6652,-2.9599,0;2.9777,.2981,0;-2.0896,-2.1422,0;-1.134,-2.4369,0;2.6123,-.6328,0;-1.3565,-1.462,0;.4752,-3.1247,0;4.3276,-.9795,0;2.5687,-2.3822,0;-4.6811,-4.8304,0;4.8854,.9485,0;4.7973,2.36,0;-3.948,-4.1502,0;-4.6282,-3.4171,0;4.1356,1.6102,0;-.2169,.4505,0;-1.6903,.0004,0;-2.7729,-1.3615,0;-2.5834,-.7472,0;.8753,1.0299,0;1.3778,1.4307,0;2.1949,1.5539,0;2.7933,1.319,0;.8117,-2.5816,0;.1883,-2.5816,0;1.901,-1.7568,0;1.5122,-2.2442,0;-1.8552,-4.2137,0;-2.4946,-4.0165,0;-.6226,-3.3771,0;-1.0078,-3.9243,0;-.0101,-1.445,0;1.136,-.8931,0;-3.0417,-2.6309,0;3.4043,.0374,0;-1.6966,-1.0955,0;-1.0165,-1.8285,0;-.99,-1.1219,0;.6717,-2.665,0;.2786,-3.5845,0;.9349,-3.3212,0;4.2285,-1.4696,0;4.4267,-.4895,0;4.8177,-1.0786,0;3.0685,-2.3947,0;2.0688,-2.3698,0;2.5562,-2.8821,0;-5.0212,-4.4638,0;-5.0476,-5.1705,0;-4.341,-5.1969,0;4.5545,.5736,0;5.2162,1.3234,0;5.2603,.6177,0;4.4224,2.6908,0;5.1722,2.0291,0;5.1281,2.7349,0;-3.608,-4.5167,0;-4.9947,-3.7572,0;-4.2617,-3.0771,0;-4.9683,-3.0506,0;3.7607,1.9411,0;
Duplicates	ChEBI3249_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p7.sdf