CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4029_p7 (1630)

Formula C₂₇H₅₀N₂

MW 402.71

InChIKey PLKVWYPBRRRIQG-QATRRPBSNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 79

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.55

logP 3.5203

PSA 21.05

MR 128.246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.73171

PM7_Total_Energy_ev -4350.38863

PM7_Electronic_Energy_ev -48733.63277

PM7_Dipole_Debye 3.84373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.41

PM7_LUMO_Energy_ev -5.106

PM7_COSMO_Area_square_ang 423.76

PM7_COSMO_Volue_cubic_ang 571.35

PM7_Electron_Affinity_ev 5.106

PM7_Ionization_Energy_ev 14.41

PM7_Energy_Gap_ev 9.304

PM7_Global_Hardness_ev 4.652

PM7_Global_Softness_ev 0.21496130696474636

PM7_Chemical_Potential_ev -9.758

PM7_Electronigativity_ev 9.758

PM7_Back_Donation_Energy_ev -1.163

PM7_Electrophilicity_ev 10.234153482373173

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

SMILES C1CC2C3(CCC(C2(C)C)[NH2+]C)CC34C1C5(CCC(C5(CC4)C)C(C)[NH+](C)C)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)CC[C@@H]2[C@@H]([NH+](C)C)C)C

InChI 1/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/p+2/fC27H50N2/h28-29H/q+2

InChI_3D 1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/p+2/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1

AuxInfo 1/1/N:23,21,22,20,19,24,25,26,2,1,3,4,7,5,8,6,9,27,12,11,10,13,18,17,16,15,14,28,29/E:(2,3)(7,8)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;;s3;s6;;s1;s2;s3;s4;s6s9s10;s5s9s11s14;s7s10;s8s12s16;s11s13;s16;s17;s18;s18;;;;;s12s23;s13s24;s25s26s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;s28;s29;/rC:3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;3.4883,2.001,0;5.162,1.9145,0;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;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.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;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;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;3.7395,2.4334,0;3.2372,1.5687,0;3.056,2.2522,0;4.8681,1.51,0;5.4559,2.319,0;5.5665,1.6205,0;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;-1.6326,.8044,0;5.7127,4.3609,0;

Duplicates ChEBI4029_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p7.sdf

Formula	C₂₇H₅₀N₂
MW	402.71
InChIKey	PLKVWYPBRRRIQG-QATRRPBSNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	79
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.55
logP	3.5203
PSA	21.05
MR	128.246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.73171
PM7_Total_Energy_ev	-4350.38863
PM7_Electronic_Energy_ev	-48733.63277
PM7_Dipole_Debye	3.84373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.41
PM7_LUMO_Energy_ev	-5.106
PM7_COSMO_Area_square_ang	423.76
PM7_COSMO_Volue_cubic_ang	571.35
PM7_Electron_Affinity_ev	5.106
PM7_Ionization_Energy_ev	14.41
PM7_Energy_Gap_ev	9.304
PM7_Global_Hardness_ev	4.652
PM7_Global_Softness_ev	0.21496130696474636
PM7_Chemical_Potential_ev	-9.758
PM7_Electronigativity_ev	9.758
PM7_Back_Donation_Energy_ev	-1.163
PM7_Electrophilicity_ev	10.234153482373173
OPENEYE_Name	dimethyl-[(1~{S})-1-[(1~{S},3~{R},6~{S},8~{R},11~{S},12~{S},15~{S},16~{R})-7,7,12,16-tetramethyl-6-(methylammonio)-15-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]ethyl]ammonium
SMILES	C1CC2C3(CCC(C2(C)C)[NH2+]C)CC34C1C5(CCC(C5(CC4)C)C(C)[NH+](C)C)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)CC[C@@H]2[C@@H]([NH+](C)C)C)C
InChI	1/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/p+2/fC27H50N2/h28-29H/q+2
InChI_3D	1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/p+2/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1
AuxInfo	1/1/N:23,21,22,20,19,24,25,26,2,1,3,4,7,5,8,6,9,27,12,11,10,13,18,17,16,15,14,28,29/E:(2,3)(7,8)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;;s3;s6;;s1;s2;s3;s4;s6s9s10;s5s9s11s14;s7s10;s8s12s16;s11s13;s16;s17;s18;s18;;;;;s12s23;s13s24;s25s26s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;s28;s29;/rC:3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;3.4883,2.001,0;5.162,1.9145,0;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;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.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;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;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;3.7395,2.4334,0;3.2372,1.5687,0;3.056,2.2522,0;4.8681,1.51,0;5.4559,2.319,0;5.5665,1.6205,0;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;-1.6326,.8044,0;5.7127,4.3609,0;
Duplicates	ChEBI4029_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p7.sdf