CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177733_s0_p7 (93992)

Formula C₂₆H₄₀NO₄

MW 430.61

InChIKey IPGLIOFIFLXLKR-ZNCBYKJVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 3.0903

PSA 72.37

MR 124.33

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.67641

PM7_Total_Energy_ev -5096.06915

PM7_Electronic_Energy_ev -48244.26469

PM7_Dipole_Debye 16.37063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.849

PM7_LUMO_Energy_ev -3.472

PM7_COSMO_Area_square_ang 446.17

PM7_COSMO_Volue_cubic_ang 566.43

PM7_Electron_Affinity_ev 3.472

PM7_Ionization_Energy_ev 11.849

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -7.6605

PM7_Electronigativity_ev 7.6605

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 7.005283544228244

OPENEYE_Name [(2~{S})-3-[4-[2-[2-(1-adamantyl)ethoxy]-2-oxo-ethyl]phenoxy]-2-hydroxy-propyl]-isopropyl-ammonium

SMILES c1cc(ccc1CC(=O)OCCC23CC4CC(C2)CC(C4)C3)OCC(C[NH2+]C(C)C)O

Canonical_SMILES O[C@H](COc1ccc(cc1)CC(=O)OCC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C[NH2+]C(C)C

InChI 1/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3/p+1/fC26H40NO4/h27H/q+1

InChI_3D 1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3/p+1/t20-,21+,22-,23-,26+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,21,23,8,9,10,20,11,12,13,22,24,25,5,14,15,16,26,6,7,17,27,29,28,31,30/E:(1,2)(3,4)(5,6)(9,10,11)(13,14,15)(20,21,22)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;;;s5s7;s17;;s21;;s18s19;s22s24;s22s25;d7;s26;s6s24;s7s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s27;/rC:1.952,8.2882,0;.2176,8.3334,0;1.9782,9.2931,0;.2438,9.3382,0;1.0719,7.8135,0;1.1242,9.8232,0;1.0199,5.8141,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;5.0665,14.0881,0;6.0212,12.3307,0;1.0459,6.8138,0;1.8206,3.2925,0;3.7864,12.2548,0;1.8466,4.2921,0;2.0289,11.3002,0;5.5438,13.2094,0;2.9076,11.7775,0;4.6651,12.7321,0;.1411,5.3368,0;2.4303,12.6562,0;1.1502,10.8228,0;1.8726,5.2918,0;2.378,8.0264,0;-.2214,8.0941,0;2.4182,9.5305,0;-.1834,9.5981,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;5.5059,14.3268,0;4.6272,13.8495,0;4.8279,14.5275,0;5.5818,12.092,0;6.4605,12.5693,0;6.2598,11.8913,0;1.5457,6.8008,0;.5461,6.8268,0;1.3208,3.3055,0;2.3204,3.2795,0;4.025,11.8154,0;3.5477,12.6941,0;1.3468,4.3051,0;2.3464,4.2791,0;1.7903,11.7395,0;2.2676,10.8608,0;5.9832,13.4481,0;3.1463,11.3381,0;4.9038,12.2927,0;2.6915,13.0826,0;4.4265,13.1715,0;

Duplicates ChEBI177733_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p7.sdf

Formula	C₂₆H₄₀NO₄
MW	430.61
InChIKey	IPGLIOFIFLXLKR-ZNCBYKJVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	3.0903
PSA	72.37
MR	124.33
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.67641
PM7_Total_Energy_ev	-5096.06915
PM7_Electronic_Energy_ev	-48244.26469
PM7_Dipole_Debye	16.37063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.849
PM7_LUMO_Energy_ev	-3.472
PM7_COSMO_Area_square_ang	446.17
PM7_COSMO_Volue_cubic_ang	566.43
PM7_Electron_Affinity_ev	3.472
PM7_Ionization_Energy_ev	11.849
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-7.6605
PM7_Electronigativity_ev	7.6605
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	7.005283544228244
OPENEYE_Name	[(2~{S})-3-[4-[2-[2-(1-adamantyl)ethoxy]-2-oxo-ethyl]phenoxy]-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1CC(=O)OCCC23CC4CC(C2)CC(C4)C3)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)CC(=O)OCC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C[NH2+]C(C)C
InChI	1/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3/p+1/fC26H40NO4/h27H/q+1
InChI_3D	1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3/p+1/t20-,21+,22-,23-,26+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,21,23,8,9,10,20,11,12,13,22,24,25,5,14,15,16,26,6,7,17,27,29,28,31,30/E:(1,2)(3,4)(5,6)(9,10,11)(13,14,15)(20,21,22)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;;;s5s7;s17;;s21;;s18s19;s22s24;s22s25;d7;s26;s6s24;s7s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s27;/rC:1.952,8.2882,0;.2176,8.3334,0;1.9782,9.2931,0;.2438,9.3382,0;1.0719,7.8135,0;1.1242,9.8232,0;1.0199,5.8141,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;5.0665,14.0881,0;6.0212,12.3307,0;1.0459,6.8138,0;1.8206,3.2925,0;3.7864,12.2548,0;1.8466,4.2921,0;2.0289,11.3002,0;5.5438,13.2094,0;2.9076,11.7775,0;4.6651,12.7321,0;.1411,5.3368,0;2.4303,12.6562,0;1.1502,10.8228,0;1.8726,5.2918,0;2.378,8.0264,0;-.2214,8.0941,0;2.4182,9.5305,0;-.1834,9.5981,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;5.5059,14.3268,0;4.6272,13.8495,0;4.8279,14.5275,0;5.5818,12.092,0;6.4605,12.5693,0;6.2598,11.8913,0;1.5457,6.8008,0;.5461,6.8268,0;1.3208,3.3055,0;2.3204,3.2795,0;4.025,11.8154,0;3.5477,12.6941,0;1.3468,4.3051,0;2.3464,4.2791,0;1.7903,11.7395,0;2.2676,10.8608,0;5.9832,13.4481,0;3.1463,11.3381,0;4.9038,12.2927,0;2.6915,13.0826,0;4.4265,13.1715,0;
Duplicates	ChEBI177733_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p7.sdf