CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4380_p7 (1726)

Formula C₂₆H₄₂NO₇

MW 480.62

InChIKey XTLROSDJDZHIIK-BLOYSYFCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 13

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.4428

PSA 80.05

MR 127.299

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.37148

PM7_Total_Energy_ev -6006.04033

PM7_Electronic_Energy_ev -68025.10303

PM7_Dipole_Debye 12.83613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.617

PM7_LUMO_Energy_ev -3.133

PM7_COSMO_Area_square_ang 421.2

PM7_COSMO_Volue_cubic_ang 572.93

PM7_Electron_Affinity_ev 3.133

PM7_Ionization_Energy_ev 11.617

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -7.375

PM7_Electronigativity_ev 7.375

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 6.410964757190005

OPENEYE_Name (1~{S},2~{R},3~{R},4~{S},5~{R},6~{S},8~{R},12~{S},13~{S},14~{S},16~{S},19~{S},20~{R},21~{S})-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azoniaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-ol

SMILES C1CC2(C[NH+](C3C4(C2C(C35C6(CC(C7CC4C6C7OC)OC)OCO5)O)C1OC)CC)COC

Canonical_SMILES COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](O)[C@]2([C@H]3[N@H+](C1)CC)OCO[C@@]12[C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)OC

InChI 1/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/p+1/fC26H42NO7/h27H/q+1

InChI_3D 1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/p+1/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1

AuxInfo 1/1/N:20,24,22,21,23,26,1,2,3,4,5,25,6,8,7,13,12,9,14,10,15,11,17,18,16,19,27,30,34,32,31,33,28,29/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s3;s7;;;s1;s4s8;s8s9;s10;s7s10s11s12;s2s5s10;s4s9;s11s15s18;;;;;;s17;s20;s5s11s26;s6s18;s6s19;s15;s12s21;s13s22;s14s23;s24s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s27;/rC:;-.5,-.866,0;3.1691,-1.8549,0;4.7007,-.3596,0;-.5,-2.5981,0;3.6085,1.4005,0;2.5,-2.5981,0;4.0827,-2.2617,0;5.7529,-.0776,0;5.2176,3.1877,0;1,-3.4641,0;2.4781,-2.3902,0;4.3917,-1.3106,0;5.7529,-1.0776,0;4.6299,2.3787,0;1.5,-2.5981,0;0,-1.7321,0;5.0097,.5915,0;5.2176,1.5696,0;.4775,-6.1723,0;2.5741,-5.1385,0;2.4896,-.6926,0;5.1811,-3.7675,0;1.5,.866,0;.5,-.866,0;.3039,-5.1875,0;0,-3.4641,0;4.0152,.487,0;4.3516,2.0696,0;3.8867,3.0478,0;2.5392,-4.1391,0;3.4406,-1.0016,0;5.389,-2.7894,0;1,0,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;2.7646,-1.561,0;3.4191,-1.4219,0;4.2252,-.205,0;5.1762,-.5141,0;-.883,-2.9195,0;-.883,-2.2767,0;3.1755,1.1505,0;3.3146,1.805,0;2.2966,-2.1413,0;4.5717,-2.3656,0;6.2284,.0769,0;5.6932,3.0332,0;1.5,-3.4641,0;2.9733,-2.4598,0;4.8672,-1.4651,0;5.2556,-1.0254,0;4.2583,2.0441,0;.9699,-6.0855,0;-.0149,-6.2591,0;.5644,-6.6647,0;2.0744,-5.1559,0;3.0738,-5.121,0;2.5916,-5.6382,0;2.3351,-1.1681,0;2.6441,-.217,0;2.0141,-.5381,0;5.6702,-3.8715,0;5.0772,-4.2566,0;4.692,-3.6636,0;1.067,1.116,0;1.933,.616,0;1.75,1.299,0;.067,-.616,0;.933,-1.116,0;-.1885,-5.2743,0;.7963,-5.1007,0;3.4112,2.8933,0;-.4698,-3.6351,0;

Duplicates ChEBI4380_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4380_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4380_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4380_p7.sdf

Formula	C₂₆H₄₂NO₇
MW	480.62
InChIKey	XTLROSDJDZHIIK-BLOYSYFCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	13
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.4428
PSA	80.05
MR	127.299
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.37148
PM7_Total_Energy_ev	-6006.04033
PM7_Electronic_Energy_ev	-68025.10303
PM7_Dipole_Debye	12.83613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.617
PM7_LUMO_Energy_ev	-3.133
PM7_COSMO_Area_square_ang	421.2
PM7_COSMO_Volue_cubic_ang	572.93
PM7_Electron_Affinity_ev	3.133
PM7_Ionization_Energy_ev	11.617
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-7.375
PM7_Electronigativity_ev	7.375
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	6.410964757190005
OPENEYE_Name	(1~{S},2~{R},3~{R},4~{S},5~{R},6~{S},8~{R},12~{S},13~{S},14~{S},16~{S},19~{S},20~{R},21~{S})-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azoniaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-ol
SMILES	C1CC2(C[NH+](C3C4(C2C(C35C6(CC(C7CC4C6C7OC)OC)OCO5)O)C1OC)CC)COC
Canonical_SMILES	COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](O)[C@]2([C@H]3[N@H+](C1)CC)OCO[C@@]12[C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)OC
InChI	1/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/p+1/fC26H42NO7/h27H/q+1
InChI_3D	1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/p+1/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1
AuxInfo	1/1/N:20,24,22,21,23,26,1,2,3,4,5,25,6,8,7,13,12,9,14,10,15,11,17,18,16,19,27,30,34,32,31,33,28,29/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s3;s7;;;s1;s4s8;s8s9;s10;s7s10s11s12;s2s5s10;s4s9;s11s15s18;;;;;;s17;s20;s5s11s26;s6s18;s6s19;s15;s12s21;s13s22;s14s23;s24s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s27;/rC:;-.5,-.866,0;3.1691,-1.8549,0;4.7007,-.3596,0;-.5,-2.5981,0;3.6085,1.4005,0;2.5,-2.5981,0;4.0827,-2.2617,0;5.7529,-.0776,0;5.2176,3.1877,0;1,-3.4641,0;2.4781,-2.3902,0;4.3917,-1.3106,0;5.7529,-1.0776,0;4.6299,2.3787,0;1.5,-2.5981,0;0,-1.7321,0;5.0097,.5915,0;5.2176,1.5696,0;.4775,-6.1723,0;2.5741,-5.1385,0;2.4896,-.6926,0;5.1811,-3.7675,0;1.5,.866,0;.5,-.866,0;.3039,-5.1875,0;0,-3.4641,0;4.0152,.487,0;4.3516,2.0696,0;3.8867,3.0478,0;2.5392,-4.1391,0;3.4406,-1.0016,0;5.389,-2.7894,0;1,0,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;2.7646,-1.561,0;3.4191,-1.4219,0;4.2252,-.205,0;5.1762,-.5141,0;-.883,-2.9195,0;-.883,-2.2767,0;3.1755,1.1505,0;3.3146,1.805,0;2.2966,-2.1413,0;4.5717,-2.3656,0;6.2284,.0769,0;5.6932,3.0332,0;1.5,-3.4641,0;2.9733,-2.4598,0;4.8672,-1.4651,0;5.2556,-1.0254,0;4.2583,2.0441,0;.9699,-6.0855,0;-.0149,-6.2591,0;.5644,-6.6647,0;2.0744,-5.1559,0;3.0738,-5.121,0;2.5916,-5.6382,0;2.3351,-1.1681,0;2.6441,-.217,0;2.0141,-.5381,0;5.6702,-3.8715,0;5.0772,-4.2566,0;4.692,-3.6636,0;1.067,1.116,0;1.933,.616,0;1.75,1.299,0;.067,-.616,0;.933,-1.116,0;-.1885,-5.2743,0;.7963,-5.1007,0;3.4112,2.8933,0;-.4698,-3.6351,0;
Duplicates	ChEBI4380_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4380_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4380_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4380_p7.sdf