CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8594_p7 (3846)

Formula C₄₁H₆₄NO₁₄

MW 794.95

InChIKey HYTGGNIMZXFORS-RCJFIWJZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 120

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.41

logP 1.7593

PSA 220.02

MR 204.141

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -539.04922

PM7_Total_Energy_ev -10217.35524

PM7_Electronic_Energy_ev -141573.41636

PM7_Dipole_Debye 24.56534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.677

PM7_LUMO_Energy_ev -3.237

PM7_COSMO_Area_square_ang 641.09

PM7_COSMO_Volue_cubic_ang 959.57

PM7_Electron_Affinity_ev 3.237

PM7_Ionization_Energy_ev 11.677

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -7.457

PM7_Electronigativity_ev 7.457

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 6.588489218009479

OPENEYE_Name [(1~{S},2~{S},4~{S},6~{S},9~{S},10~{S},11~{R},12~{R},13~{S},14~{S},15~{S},16~{S},17~{R},18~{R},19~{S},22~{S},23~{S},25~{R})-16,17-diacetoxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2~{R})-2-methylbutanoyl]oxy-24-oxa-4-azoniaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl] (2~{S})-2-hydroxy-2-methyl-butanoate

SMILES C(=O)(C)OC1C2C3(CCC(C2(OC34CC5C6C[NH+]7CC(CCC7C(C6C(C(C5(C4C1OC(=O)C)O)OC(=O)C(C)CC)O)(C)O)C)O)OC(=O)C(C)(CC)O)C

Canonical_SMILES CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)C[N@H+]1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C

InChI 1/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/p+1/fC41H64NO14/h42H/q+1

InChI_3D 1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/p+1/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1

AuxInfo 1/1/N:34,35,31,36,29,30,32,37,33,38,39,5,6,7,8,9,11,10,17,40,1,2,13,12,18,19,14,20,21,22,15,16,23,3,4,24,41,27,25,26,28,42,43,44,48,45,46,52,50,49,51,53,54,56,55,47/F:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;;s9;s10s12;s13;;;s5s11;s6;s7;s14;s15;s16s21;s20;s8s15;s9s16s24;s12s16s23;s14s18;s15s19;s1;s2;s17;s24;s27;;;;;s34;s35;s3s36s38;s4s37s39;s10s11s18;d1;d2;d3;d4;s25s28;s20;s26;s27;s28;s41;s1s21;s2s22;s3s23;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s48;s49;s50;s51;s52;s42;/rC:;-1.5551,5.2522,0;-2.8008,4.8894,0;.0434,6.7107,0;-6.7332,-.7186,0;-6.5596,.2662,0;.5209,4.6865,0;1.287,4.0437,0;-1.9179,1.1648,0;-3.9142,.3074,0;-5.0275,-1.0194,0;-2.8008,1.6342,0;-3.7405,1.2922,0;-4.5065,1.935,0;.1736,2.7169,0;-1.6369,2.7582,0;-5.9672,-1.3614,0;-5.6199,.6082,0;-.4187,4.3445,0;-4.3329,2.9198,0;0,1.7321,0;-1.0777,3.5873,0;-3.3932,3.2618,0;1.1133,3.0589,0;-1.1985,1.8594,0;-2.6272,2.6191,0;-5.4462,1.593,0;-.5924,3.3596,0;-.5,-.866,0;-1.3132,6.2225,0;-7.3078,-2.4863,0;2.8114,3.4822,0;-5.6199,2.5778,0;-5.6199,5.9155,0;-.4775,9.6651,0;-3.3985,6.1711,0;.8546,7.8691,0;-4.6802,5.5735,0;-.3039,8.6803,0;-3.7405,5.2315,0;-.1302,7.6955,0;-4.8538,-.0346,0;1,0,0;-2.5164,4.9766,0;-2.0348,5.5322,0;.9831,6.3686,0;-1.4404,2.8297,0;-4.5065,3.9046,0;-3.5669,2.277,0;-7.1962,1.593,0;-2.0432,4.3382,0;-1.115,7.5218,0;-.5,.866,0;-.8358,4.5576,0;-2.6272,3.9046,0;-.7226,6.0679,0;-7.2031,-.5476,0;-6.9832,-1.1517,0;-6.6464,.7586,0;-7.0596,.2662,0;.904,5.0079,0;.2709,5.1195,0;1.7568,3.8727,0;1.537,4.4767,0;-2.1975,.7503,0;-1.5348,.8434,0;-3.8273,-.185,0;-3.4142,.3074,0;-4.9407,-1.5118,0;-4.5275,-1.0194,0;-2.8357,1.1355,0;-4.2103,1.1212,0;-4.5934,1.4426,0;.5882,2.4373,0;-1.8716,2.3168,0;-5.7172,-1.7944,0;-5.7067,.1158,0;-.9187,4.3445,0;-4.8329,2.9198,0;-.4698,1.9031,0;-1.5345,3.7906,0;-3.6432,3.6949,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.828,6.1016,0;-1.7983,6.3435,0;-1.1922,6.7077,0;-7.6292,-2.1033,0;-7.6908,-2.8077,0;-6.9864,-2.8693,0;2.9323,2.9971,0;2.6904,3.9674,0;3.2965,3.6032,0;-5.1275,2.6646,0;-6.1123,2.491,0;-5.7067,3.0702,0;-5.7909,5.4457,0;-5.4489,6.3853,0;-6.0897,6.0865,0;-.9699,9.5783,0;.0149,9.7519,0;-.5644,10.1575,0;-2.9286,6.0001,0;-3.8683,6.3422,0;-3.2275,6.641,0;.7677,8.3615,0;.9414,7.3767,0;1.347,7.9559,0;-4.5092,6.0433,0;-4.8512,5.1036,0;-.7963,8.5934,0;.1885,8.7671,0;-3.9115,4.7616,0;-4.9764,4.0756,0;-3.6537,1.7846,0;-7.4462,2.026,0;-2.4926,4.119,0;-1.4364,7.9048,0;-4.767,.4578,0;

Duplicates ChEBI8594_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8594_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8594_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8594_p7.sdf

Formula	C₄₁H₆₄NO₁₄
MW	794.95
InChIKey	HYTGGNIMZXFORS-RCJFIWJZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	120
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.41
logP	1.7593
PSA	220.02
MR	204.141
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-539.04922
PM7_Total_Energy_ev	-10217.35524
PM7_Electronic_Energy_ev	-141573.41636
PM7_Dipole_Debye	24.56534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.677
PM7_LUMO_Energy_ev	-3.237
PM7_COSMO_Area_square_ang	641.09
PM7_COSMO_Volue_cubic_ang	959.57
PM7_Electron_Affinity_ev	3.237
PM7_Ionization_Energy_ev	11.677
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-7.457
PM7_Electronigativity_ev	7.457
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	6.588489218009479
OPENEYE_Name	[(1~{S},2~{S},4~{S},6~{S},9~{S},10~{S},11~{R},12~{R},13~{S},14~{S},15~{S},16~{S},17~{R},18~{R},19~{S},22~{S},23~{S},25~{R})-16,17-diacetoxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2~{R})-2-methylbutanoyl]oxy-24-oxa-4-azoniaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl] (2~{S})-2-hydroxy-2-methyl-butanoate
SMILES	C(=O)(C)OC1C2C3(CCC(C2(OC34CC5C6C[NH+]7CC(CCC7C(C6C(C(C5(C4C1OC(=O)C)O)OC(=O)C(C)CC)O)(C)O)C)O)OC(=O)C(C)(CC)O)C
Canonical_SMILES	CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)C[N@H+]1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C
InChI	1/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/p+1/fC41H64NO14/h42H/q+1
InChI_3D	1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/p+1/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1
AuxInfo	1/1/N:34,35,31,36,29,30,32,37,33,38,39,5,6,7,8,9,11,10,17,40,1,2,13,12,18,19,14,20,21,22,15,16,23,3,4,24,41,27,25,26,28,42,43,44,48,45,46,52,50,49,51,53,54,56,55,47/F:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;;s9;s10s12;s13;;;s5s11;s6;s7;s14;s15;s16s21;s20;s8s15;s9s16s24;s12s16s23;s14s18;s15s19;s1;s2;s17;s24;s27;;;;;s34;s35;s3s36s38;s4s37s39;s10s11s18;d1;d2;d3;d4;s25s28;s20;s26;s27;s28;s41;s1s21;s2s22;s3s23;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s48;s49;s50;s51;s52;s42;/rC:;-1.5551,5.2522,0;-2.8008,4.8894,0;.0434,6.7107,0;-6.7332,-.7186,0;-6.5596,.2662,0;.5209,4.6865,0;1.287,4.0437,0;-1.9179,1.1648,0;-3.9142,.3074,0;-5.0275,-1.0194,0;-2.8008,1.6342,0;-3.7405,1.2922,0;-4.5065,1.935,0;.1736,2.7169,0;-1.6369,2.7582,0;-5.9672,-1.3614,0;-5.6199,.6082,0;-.4187,4.3445,0;-4.3329,2.9198,0;0,1.7321,0;-1.0777,3.5873,0;-3.3932,3.2618,0;1.1133,3.0589,0;-1.1985,1.8594,0;-2.6272,2.6191,0;-5.4462,1.593,0;-.5924,3.3596,0;-.5,-.866,0;-1.3132,6.2225,0;-7.3078,-2.4863,0;2.8114,3.4822,0;-5.6199,2.5778,0;-5.6199,5.9155,0;-.4775,9.6651,0;-3.3985,6.1711,0;.8546,7.8691,0;-4.6802,5.5735,0;-.3039,8.6803,0;-3.7405,5.2315,0;-.1302,7.6955,0;-4.8538,-.0346,0;1,0,0;-2.5164,4.9766,0;-2.0348,5.5322,0;.9831,6.3686,0;-1.4404,2.8297,0;-4.5065,3.9046,0;-3.5669,2.277,0;-7.1962,1.593,0;-2.0432,4.3382,0;-1.115,7.5218,0;-.5,.866,0;-.8358,4.5576,0;-2.6272,3.9046,0;-.7226,6.0679,0;-7.2031,-.5476,0;-6.9832,-1.1517,0;-6.6464,.7586,0;-7.0596,.2662,0;.904,5.0079,0;.2709,5.1195,0;1.7568,3.8727,0;1.537,4.4767,0;-2.1975,.7503,0;-1.5348,.8434,0;-3.8273,-.185,0;-3.4142,.3074,0;-4.9407,-1.5118,0;-4.5275,-1.0194,0;-2.8357,1.1355,0;-4.2103,1.1212,0;-4.5934,1.4426,0;.5882,2.4373,0;-1.8716,2.3168,0;-5.7172,-1.7944,0;-5.7067,.1158,0;-.9187,4.3445,0;-4.8329,2.9198,0;-.4698,1.9031,0;-1.5345,3.7906,0;-3.6432,3.6949,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.828,6.1016,0;-1.7983,6.3435,0;-1.1922,6.7077,0;-7.6292,-2.1033,0;-7.6908,-2.8077,0;-6.9864,-2.8693,0;2.9323,2.9971,0;2.6904,3.9674,0;3.2965,3.6032,0;-5.1275,2.6646,0;-6.1123,2.491,0;-5.7067,3.0702,0;-5.7909,5.4457,0;-5.4489,6.3853,0;-6.0897,6.0865,0;-.9699,9.5783,0;.0149,9.7519,0;-.5644,10.1575,0;-2.9286,6.0001,0;-3.8683,6.3422,0;-3.2275,6.641,0;.7677,8.3615,0;.9414,7.3767,0;1.347,7.9559,0;-4.5092,6.0433,0;-4.8512,5.1036,0;-.7963,8.5934,0;.1885,8.7671,0;-3.9115,4.7616,0;-4.9764,4.0756,0;-3.6537,1.7846,0;-7.4462,2.026,0;-2.4926,4.119,0;-1.4364,7.9048,0;-4.767,.4578,0;
Duplicates	ChEBI8594_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8594_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8594_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8594_p7.sdf