CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4032_p7 (1632)

Formula C₂₇H₅₀N₂O

MW 418.7

InChIKey IDOHCEDWHOEHNL-NQENUSODNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.19

logP 2.4911

PSA 41.28

MR 129.408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.49196

PM7_Total_Energy_ev -4645.90558

PM7_Electronic_Energy_ev -51937.1162

PM7_Dipole_Debye 5.66085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.526

PM7_LUMO_Energy_ev -4.994

PM7_COSMO_Area_square_ang 426.86

PM7_COSMO_Volue_cubic_ang 579.17

PM7_Electron_Affinity_ev 4.994

PM7_Ionization_Energy_ev 14.526

PM7_Energy_Gap_ev 9.532

PM7_Global_Hardness_ev 4.766

PM7_Global_Softness_ev 0.209819555182543

PM7_Chemical_Potential_ev -9.76

PM7_Electronigativity_ev 9.76

PM7_Back_Donation_Energy_ev -1.1915

PM7_Electrophilicity_ev 9.993453629878305

OPENEYE_Name [(1~{S})-1-[(1~{S},3~{R},6~{S},8~{R},11~{S},12~{S},14~{R},15~{S},16~{R})-14-hydroxy-7,7,12,16-tetramethyl-6-(methylammonio)-15-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]ethyl]-dimethyl-ammonium

SMILES C1CC2C3(CCC(C2(C)C)[NH2+]C)CC34C1C5(CC(C(C5(CC4)C)C(C)[NH+](C)C)O)C

Canonical_SMILES C[NH2+][C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@@H]([NH+](C)C)C)O)C

InChI 1/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/p+2/fC27H50N2O/h28-29H/q+2

InChI_3D 1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/p+2/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1

AuxInfo 1/1/N:23,21,22,19,20,24,25,26,2,1,3,4,6,5,7,8,27,13,10,9,12,11,18,16,17,15,14,28,29,30/E:(2,3)(7,8)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;s1;s2;;s3;s7s11;s5s8s9;s4s8s10s14;s6s11;s7s9s16;s10s12;s16;s17;s18;s18;;;;;s11s23;s12s24;s25s26s27;s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s30;s28;s29;/rC:3.4871,-.0053,0;2.6153,-.505,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;3.4855,3.0054,0;5.3074,1.1885,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;5.8974,2.0004,0;2.6161,1.5062,0;1.7464,1,0;4.353,2.5023,0;4.353,1.4987,0;.867,-.5064,0;3.4865,2.0031,0;4.5311,-.2422,0;1.9837,-1.8538,0;-.2653,-1.8407,0;4.1892,5.3246,0;-2.7058,.491,0;5.1028,5.7313,0;6.423,5.2244,0;4.5958,4.4111,0;-1.7219,.3125,0;5.5094,4.8177,0;7.1979,3.1714,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;3.1654,3.3895,0;3.8079,3.3876,0;5.7404,.9385,0;5.104,.7317,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;-.1734,-.469,0;6.269,1.6658,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;4.0337,-.2931,0;5.0285,-.1913,0;4.582,-.7396,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.1159,-2.1642,0;-.6466,-1.5172,0;-.5889,-2.2219,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;-2.7951,-.001,0;-2.6165,.983,0;-3.1978,.5803,0;4.646,5.528,0;5.5595,5.9346,0;4.8994,6.1881,0;6.2197,5.6812,0;6.6263,4.7676,0;6.8798,5.4277,0;4.139,4.2077,0;-1.8112,-.1795,0;7.6735,3.0168,0;-1.6326,.8044,0;5.7127,4.3609,0;

Duplicates ChEBI4032_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4032_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4032_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4032_p7.sdf

Formula	C₂₇H₅₀N₂O
MW	418.7
InChIKey	IDOHCEDWHOEHNL-NQENUSODNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.19
logP	2.4911
PSA	41.28
MR	129.408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.49196
PM7_Total_Energy_ev	-4645.90558
PM7_Electronic_Energy_ev	-51937.1162
PM7_Dipole_Debye	5.66085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.526
PM7_LUMO_Energy_ev	-4.994
PM7_COSMO_Area_square_ang	426.86
PM7_COSMO_Volue_cubic_ang	579.17
PM7_Electron_Affinity_ev	4.994
PM7_Ionization_Energy_ev	14.526
PM7_Energy_Gap_ev	9.532
PM7_Global_Hardness_ev	4.766
PM7_Global_Softness_ev	0.209819555182543
PM7_Chemical_Potential_ev	-9.76
PM7_Electronigativity_ev	9.76
PM7_Back_Donation_Energy_ev	-1.1915
PM7_Electrophilicity_ev	9.993453629878305
OPENEYE_Name	[(1~{S})-1-[(1~{S},3~{R},6~{S},8~{R},11~{S},12~{S},14~{R},15~{S},16~{R})-14-hydroxy-7,7,12,16-tetramethyl-6-(methylammonio)-15-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]ethyl]-dimethyl-ammonium
SMILES	C1CC2C3(CCC(C2(C)C)[NH2+]C)CC34C1C5(CC(C(C5(CC4)C)C(C)[NH+](C)C)O)C
Canonical_SMILES	C[NH2+][C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@@H]([NH+](C)C)C)O)C
InChI	1/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/p+2/fC27H50N2O/h28-29H/q+2
InChI_3D	1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/p+2/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1
AuxInfo	1/1/N:23,21,22,19,20,24,25,26,2,1,3,4,6,5,7,8,27,13,10,9,12,11,18,16,17,15,14,28,29,30/E:(2,3)(7,8)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;s1;s2;;s3;s7s11;s5s8s9;s4s8s10s14;s6s11;s7s9s16;s10s12;s16;s17;s18;s18;;;;;s11s23;s12s24;s25s26s27;s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s30;s28;s29;/rC:3.4871,-.0053,0;2.6153,-.505,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;3.4855,3.0054,0;5.3074,1.1885,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;5.8974,2.0004,0;2.6161,1.5062,0;1.7464,1,0;4.353,2.5023,0;4.353,1.4987,0;.867,-.5064,0;3.4865,2.0031,0;4.5311,-.2422,0;1.9837,-1.8538,0;-.2653,-1.8407,0;4.1892,5.3246,0;-2.7058,.491,0;5.1028,5.7313,0;6.423,5.2244,0;4.5958,4.4111,0;-1.7219,.3125,0;5.5094,4.8177,0;7.1979,3.1714,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;3.1654,3.3895,0;3.8079,3.3876,0;5.7404,.9385,0;5.104,.7317,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;-.1734,-.469,0;6.269,1.6658,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;4.0337,-.2931,0;5.0285,-.1913,0;4.582,-.7396,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.1159,-2.1642,0;-.6466,-1.5172,0;-.5889,-2.2219,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;-2.7951,-.001,0;-2.6165,.983,0;-3.1978,.5803,0;4.646,5.528,0;5.5595,5.9346,0;4.8994,6.1881,0;6.2197,5.6812,0;6.6263,4.7676,0;6.8798,5.4277,0;4.139,4.2077,0;-1.8112,-.1795,0;7.6735,3.0168,0;-1.6326,.8044,0;5.7127,4.3609,0;
Duplicates	ChEBI4032_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4032_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4032_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4032_p7.sdf