CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3249_p0 (1143)

Formula C₂₆H₄₄N₂

MW 384.65

InChIKey UVGUDMTZIJXYDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 6.4894

PSA 29.26

MR 122.515

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.87291

PM7_Total_Energy_ev -4160.07181

PM7_Electronic_Energy_ev -43768.82215

PM7_Dipole_Debye 2.93151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev 0.601

PM7_COSMO_Area_square_ang 405.95

PM7_COSMO_Volue_cubic_ang 538.92

PM7_Electron_Affinity_ev -0.601

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -3.854

PM7_Electronigativity_ev 3.854

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 1.6670388327721661

OPENEYE_Name (6~{S},8~{R},11~{R},12~{S},15~{S},16~{R})-15-[(1~{S})-1-aminoethyl]-~{N},~{N},7,7,12,16-hexamethyl-tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-6-amine

SMILES C1=C2CCC(C(C2CCC3C1=CCC4(C3(CCC4C(C)N)C)C)(C)C)N(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)N(C)C)C)N

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

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/t17-,20+,21+,22+,23-,25+,26-/m0/s1

AuxInfo 1/0/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)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.8171,2.5581,0;5.1158,1.4121,0;-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;3.3432,2.3989,0;4.2911,2.7174,0;3.6579,3.0321,0;5.2149,1.9021,0;5.0167,.922,0;5.6059,1.313,0;-3.608,-4.5167,0;-4.4808,-2.9394,0;-5.1157,-3.5284,0;

Duplicates ChEBI3249_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p0.sdf

Formula	C₂₆H₄₄N₂
MW	384.65
InChIKey	UVGUDMTZIJXYDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	6.4894
PSA	29.26
MR	122.515
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.87291
PM7_Total_Energy_ev	-4160.07181
PM7_Electronic_Energy_ev	-43768.82215
PM7_Dipole_Debye	2.93151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	0.601
PM7_COSMO_Area_square_ang	405.95
PM7_COSMO_Volue_cubic_ang	538.92
PM7_Electron_Affinity_ev	-0.601
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-3.854
PM7_Electronigativity_ev	3.854
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	1.6670388327721661
OPENEYE_Name	(6~{S},8~{R},11~{R},12~{S},15~{S},16~{R})-15-[(1~{S})-1-aminoethyl]-~{N},~{N},7,7,12,16-hexamethyl-tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-6-amine
SMILES	C1=C2CCC(C(C2CCC3C1=CCC4(C3(CCC4C(C)N)C)C)(C)C)N(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)N(C)C)C)N
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
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/t17-,20+,21+,22+,23-,25+,26-/m0/s1
AuxInfo	1/0/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)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.8171,2.5581,0;5.1158,1.4121,0;-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;3.3432,2.3989,0;4.2911,2.7174,0;3.6579,3.0321,0;5.2149,1.9021,0;5.0167,.922,0;5.6059,1.313,0;-3.608,-4.5167,0;-4.4808,-2.9394,0;-5.1157,-3.5284,0;
Duplicates	ChEBI3249_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3249_p0.sdf