CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189081 (103336)

Formula C₄₁H₇₇NO₇

MW 696.06

InChIKey DFXVGNVLVOXYBX-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 126

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 6

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.23

logP 8.9734

PSA 128.48

MR 205.958

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.1734

PM7_Total_Energy_ev -8331.59927

PM7_Electronic_Energy_ev -97631.72802

PM7_Dipole_Debye 4.67107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev 0.755

PM7_COSMO_Area_square_ang 782.14

PM7_COSMO_Volue_cubic_ang 1010.59

PM7_Electron_Affinity_ev -0.755

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 10.368

PM7_Global_Hardness_ev 5.184

PM7_Global_Softness_ev 0.19290123456790123

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -1.296

PM7_Electrophilicity_ev 1.891979263117284

OPENEYE_Name (~{Z})-~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-[[(2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]heptadec-3-enyl]octadec-9-enamide

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)NC(COC1C(C(C(CO1)O)O)O)C(C=CCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCC/C=CCCCCCCCC)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C41H77NO7/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(45)42-35(33-48-41-40(47)39(46)37(44)34-49-41)36(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-41,43-44,46-47H,3-16,19-28,30,32-34H2,1-2H3,(H,42,45)/f/h42H

InChI_3D 1S/C41H77NO7/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(45)42-35(33-48-41-40(47)39(46)37(44)34-49-41)36(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-41,43-44,46-47H,3-16,19-28,30,32-34H2,1-2H3,(H,42,45)/b18-17-,31-29+/t35-,36+,37+,39-,40+,41+/m0/s1

AuxInfo 1/1/N:11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,37,2,1,35,13,33,19,27,25,21,31,15,28,3,22,4,16,39,6,41,40,7,5,8,9,10,42,48,45,43,46,47,49,44/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s7;s8;s9;;;s1;s2;s3;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26s29;s27;s30;s33;s34;s35;s36s37;;s4;s39s40;s5s41;d5;s6s10;s7;s8;s9;s40;s10s39;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s45;s46;s47;s48;/rC:-3.7532,-.9149,0;-4.7387,-1.0847,0;1.9563,6.963,0;2.5961,6.1944,0;.1977,4.0237,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-9.8569,5.0638,0;6.4506,19.1614,0;-3.4075,.0234,0;-5.3785,-.3162,0;2.302,7.9013,0;-.7406,4.3694,0;-9.2171,4.2952,0;6.1049,18.223,0;-3.0618,.9617,0;-6.0183,.4524,0;2.6477,8.8396,0;-1.6789,4.7151,0;-8.5773,3.5267,0;5.7592,17.2847,0;-2.7161,1.9001,0;-6.658,1.221,0;2.9934,9.778,0;-2.0247,3.7768,0;-7.9376,2.7581,0;5.4134,16.3464,0;-2.3704,2.8384,0;-7.2978,1.9895,0;3.3392,10.7163,0;5.0677,15.408,0;3.6849,11.6547,0;4.722,14.4697,0;4.0306,12.593,0;4.3763,13.5313,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.1887,4.9103,0;1.2132,2.441,0;-3.4333,-1.2992,0;-4.9116,-1.5539,0;1.4636,6.8781,0;3.0888,6.2793,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-9.4726,5.3837,0;-10.2412,4.7439,0;-10.1768,5.4481,0;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;-3.8767,.1963,0;-2.9383,-.1495,0;-4.9942,.0037,0;-5.7628,-.636,0;2.7712,7.7284,0;1.8328,8.0742,0;-.9135,3.9002,0;-.5677,4.8385,0;-9.6014,3.9754,0;-8.8328,4.6151,0;5.6357,18.3959,0;6.574,18.0502,0;-3.531,1.1346,0;-2.5926,.7889,0;-5.634,.7723,0;-6.4025,.1325,0;3.1169,8.6668,0;2.1786,9.0125,0;-1.5061,5.1843,0;-2.1481,4.8879,0;-8.9616,3.2068,0;-8.193,3.8466,0;5.29,17.4576,0;6.2283,17.1118,0;-3.1853,2.0729,0;-2.2469,1.7272,0;-6.2737,1.5409,0;-7.0423,.9011,0;3.4626,9.6051,0;2.5243,9.9508,0;-1.5555,3.6039,0;-2.4938,3.9496,0;-8.3218,2.4382,0;-7.5533,3.078,0;4.9443,16.5192,0;5.8826,16.1735,0;-2.8395,3.0113,0;-1.9012,2.6656,0;-6.9135,2.3094,0;-7.6821,1.6697,0;3.8083,10.5435,0;2.87,10.8892,0;4.5986,15.5809,0;5.5369,15.2352,0;4.154,11.4818,0;3.2157,11.8275,0;4.2528,14.6425,0;5.1912,14.2968,0;4.4998,12.4201,0;3.5614,12.7659,0;3.9071,13.7042,0;4.8455,13.3585,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.8814,5.1562,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;3.573,5.2302,0;

Duplicates ChEBI189081

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189081.sdf

Formula	C₄₁H₇₇NO₇
MW	696.06
InChIKey	DFXVGNVLVOXYBX-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	126
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	6
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.23
logP	8.9734
PSA	128.48
MR	205.958
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.1734
PM7_Total_Energy_ev	-8331.59927
PM7_Electronic_Energy_ev	-97631.72802
PM7_Dipole_Debye	4.67107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	0.755
PM7_COSMO_Area_square_ang	782.14
PM7_COSMO_Volue_cubic_ang	1010.59
PM7_Electron_Affinity_ev	-0.755
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	10.368
PM7_Global_Hardness_ev	5.184
PM7_Global_Softness_ev	0.19290123456790123
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-1.296
PM7_Electrophilicity_ev	1.891979263117284
OPENEYE_Name	(~{Z})-~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-[[(2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]heptadec-3-enyl]octadec-9-enamide
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)NC(COC1C(C(C(CO1)O)O)O)C(C=CCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCC/C=CCCCCCCCC)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C41H77NO7/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(45)42-35(33-48-41-40(47)39(46)37(44)34-49-41)36(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-41,43-44,46-47H,3-16,19-28,30,32-34H2,1-2H3,(H,42,45)/f/h42H
InChI_3D	1S/C41H77NO7/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(45)42-35(33-48-41-40(47)39(46)37(44)34-49-41)36(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-41,43-44,46-47H,3-16,19-28,30,32-34H2,1-2H3,(H,42,45)/b18-17-,31-29+/t35-,36+,37+,39-,40+,41+/m0/s1
AuxInfo	1/1/N:11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,37,2,1,35,13,33,19,27,25,21,31,15,28,3,22,4,16,39,6,41,40,7,5,8,9,10,42,48,45,43,46,47,49,44/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s7;s8;s9;;;s1;s2;s3;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26s29;s27;s30;s33;s34;s35;s36s37;;s4;s39s40;s5s41;d5;s6s10;s7;s8;s9;s40;s10s39;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s45;s46;s47;s48;/rC:-3.7532,-.9149,0;-4.7387,-1.0847,0;1.9563,6.963,0;2.5961,6.1944,0;.1977,4.0237,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-9.8569,5.0638,0;6.4506,19.1614,0;-3.4075,.0234,0;-5.3785,-.3162,0;2.302,7.9013,0;-.7406,4.3694,0;-9.2171,4.2952,0;6.1049,18.223,0;-3.0618,.9617,0;-6.0183,.4524,0;2.6477,8.8396,0;-1.6789,4.7151,0;-8.5773,3.5267,0;5.7592,17.2847,0;-2.7161,1.9001,0;-6.658,1.221,0;2.9934,9.778,0;-2.0247,3.7768,0;-7.9376,2.7581,0;5.4134,16.3464,0;-2.3704,2.8384,0;-7.2978,1.9895,0;3.3392,10.7163,0;5.0677,15.408,0;3.6849,11.6547,0;4.722,14.4697,0;4.0306,12.593,0;4.3763,13.5313,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.1887,4.9103,0;1.2132,2.441,0;-3.4333,-1.2992,0;-4.9116,-1.5539,0;1.4636,6.8781,0;3.0888,6.2793,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-9.4726,5.3837,0;-10.2412,4.7439,0;-10.1768,5.4481,0;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;-3.8767,.1963,0;-2.9383,-.1495,0;-4.9942,.0037,0;-5.7628,-.636,0;2.7712,7.7284,0;1.8328,8.0742,0;-.9135,3.9002,0;-.5677,4.8385,0;-9.6014,3.9754,0;-8.8328,4.6151,0;5.6357,18.3959,0;6.574,18.0502,0;-3.531,1.1346,0;-2.5926,.7889,0;-5.634,.7723,0;-6.4025,.1325,0;3.1169,8.6668,0;2.1786,9.0125,0;-1.5061,5.1843,0;-2.1481,4.8879,0;-8.9616,3.2068,0;-8.193,3.8466,0;5.29,17.4576,0;6.2283,17.1118,0;-3.1853,2.0729,0;-2.2469,1.7272,0;-6.2737,1.5409,0;-7.0423,.9011,0;3.4626,9.6051,0;2.5243,9.9508,0;-1.5555,3.6039,0;-2.4938,3.9496,0;-8.3218,2.4382,0;-7.5533,3.078,0;4.9443,16.5192,0;5.8826,16.1735,0;-2.8395,3.0113,0;-1.9012,2.6656,0;-6.9135,2.3094,0;-7.6821,1.6697,0;3.8083,10.5435,0;2.87,10.8892,0;4.5986,15.5809,0;5.5369,15.2352,0;4.154,11.4818,0;3.2157,11.8275,0;4.2528,14.6425,0;5.1912,14.2968,0;4.4998,12.4201,0;3.5614,12.7659,0;3.9071,13.7042,0;4.8455,13.3585,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.8814,5.1562,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;3.573,5.2302,0;
Duplicates	ChEBI189081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189081.sdf