CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189280 (103529)

Formula C₂₈H₄₁NO₉

MW 535.63

InChIKey GJKQDOMCDFJANR-TVBGBDJRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.14

logP 2.8381

PSA 143.92

MR 139.459

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.68621

PM7_Total_Energy_ev -6836.06345

PM7_Electronic_Energy_ev -63870.45541

PM7_Dipole_Debye 3.45273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 554.98

PM7_COSMO_Volue_cubic_ang 679.73

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 2.4464129437133693

OPENEYE_Name 2-[(3~{R},4~{R},5~{R},7~{S})-5-[(1~{E},3~{E})-5-[(2~{S},3~{S},5~{R},6~{R})-5-[[(~{Z},4~{S})-4-acetoxypent-2-enoyl]amino]-3,6-dimethyl-tetrahydropyran-2-yl]-3-methyl-penta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid

SMILES C(=CC1C(C2(CC(O1)CC(=O)O)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C

Canonical_SMILES C/C(=CC[C@@H]1O[C@H](C)[C@@H](C[C@@H]1C)NC(=O)/C=C[C@@H](OC(=O)C)C)/C=C/[C@H]1O[C@H](CC(=O)O)C[C@@]2([C@@H]1O)OC2

InChI 1/C28H41NO9/c1-16(7-10-24-27(34)28(15-35-28)14-21(38-24)13-26(32)33)6-9-23-17(2)12-22(19(4)37-23)29-25(31)11-8-18(3)36-20(5)30/h6-8,10-11,17-19,21-24,27,34H,9,12-15H2,1-5H3,(H,29,31)(H,32,33)/f/h29,32H

InChI_3D 1S/C28H41NO9/c1-16(7-10-24-27(34)28(15-35-28)14-21(38-24)13-26(32)33)6-9-23-17(2)12-22(19(4)37-23)29-25(31)11-8-18(3)36-20(5)30/h6-8,10-11,17-19,21-24,27,34H,9,12-15H2,1-5H3,(H,29,31)(H,32,33)/b10-7+,11-8-,16-6+/t17-,18-,19+,21+,22+,23-,24+,27+,28+/m0/s1

AuxInfo 1/1/N:21,23,25,24,22,5,1,4,26,3,2,10,27,11,12,6,14,28,19,8,17,15,18,13,7,9,16,20,29,31,30,32,36,37,33,38,35,34/E:(32,33)/F:21,23,25,24,22,5,1,4,26,3,2,10,27,11,12,6,14,28,19,8,17,15,18,13,7,9,16,20,29,31,30,36,32,37,33,38,35,34/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;s3;s10;s10;s13;s11;s14;s15;s11s12s16;s6;s8;s14;s19;;s5s18;s9s17;s4s25;s7s15;d7;d8;d9;s12s20;s13s17;s18s19;s9;s16;s8s28;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s36;s37;/rC:.0473,-3.2329,0;-8.3604,-4.338,0;.8123,-2.5889,0;-9.1235,-4.9843,0;-.5425,-4.8615,0;.2225,-4.2175,0;-7.4192,-4.6757,0;-11.3865,-5.7659,0;-2.0773,1.8157,0;-4.2387,-5.2583,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;-3.2992,-4.9157,0;-5.0089,-4.6205,0;1.5112,-.866,0;.5056,.8716,0;-3.1282,-3.9251,0;-4.8379,-3.63,0;2.0112,0,0;1.1627,-4.558,0;-11.7242,-6.7071,0;-2.9924,-6.6386,0;-5.0189,-2.6465,0;-11.006,-4.3088,0;-1.4827,-4.521,0;-1.138,1.4724,0;-10.0648,-4.6465,0;-6.6561,-4.0295,0;-7.241,-5.6597,0;-12.0328,-5.0028,0;-2.2496,2.8007,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;-2.8442,1.1739,0;3.1557,-1.4645,0;-10.4025,-5.5878,0;-.4229,-3.0627,0;-8.4495,-3.846,0;1.2824,-2.7592,0;-9.0345,-5.4763,0;-.4549,-5.3538,0;-4.6202,-5.5815,0;-3.9875,-5.6907,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;-2.7992,-4.9144,0;-5.2565,-5.0549,0;1.4244,-1.3584,0;.5928,1.3639,0;-2.878,-3.4922,0;-5.3379,-3.6327,0;1.333,-4.0878,0;.9925,-5.0281,0;1.6329,-4.7282,0;-12.1949,-6.5383,0;-11.2536,-6.876,0;-11.8931,-7.1777,0;-3.4847,-6.7262,0;-2.5002,-6.5509,0;-2.9048,-7.1308,0;-4.5272,-2.556,0;-5.5107,-2.737,0;-5.1095,-2.1548,0;-11.1749,-4.7794,0;-10.8371,-3.8382,0;-11.4766,-4.1399,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-.9664,1.942,0;-1.3097,1.0028,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;-3.3138,1.3456,0;3.2425,-1.957,0;

Duplicates ChEBI189280

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189280.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189280.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189280.sdf

Formula	C₂₈H₄₁NO₉
MW	535.63
InChIKey	GJKQDOMCDFJANR-TVBGBDJRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.14
logP	2.8381
PSA	143.92
MR	139.459
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.68621
PM7_Total_Energy_ev	-6836.06345
PM7_Electronic_Energy_ev	-63870.45541
PM7_Dipole_Debye	3.45273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	554.98
PM7_COSMO_Volue_cubic_ang	679.73
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	2.4464129437133693
OPENEYE_Name	2-[(3~{R},4~{R},5~{R},7~{S})-5-[(1~{E},3~{E})-5-[(2~{S},3~{S},5~{R},6~{R})-5-[[(~{Z},4~{S})-4-acetoxypent-2-enoyl]amino]-3,6-dimethyl-tetrahydropyran-2-yl]-3-methyl-penta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
SMILES	C(=CC1C(C2(CC(O1)CC(=O)O)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C
Canonical_SMILES	C/C(=CC[C@@H]1O[C@H](C)[C@@H](C[C@@H]1C)NC(=O)/C=C[C@@H](OC(=O)C)C)/C=C/[C@H]1O[C@H](CC(=O)O)C[C@@]2([C@@H]1O)OC2
InChI	1/C28H41NO9/c1-16(7-10-24-27(34)28(15-35-28)14-21(38-24)13-26(32)33)6-9-23-17(2)12-22(19(4)37-23)29-25(31)11-8-18(3)36-20(5)30/h6-8,10-11,17-19,21-24,27,34H,9,12-15H2,1-5H3,(H,29,31)(H,32,33)/f/h29,32H
InChI_3D	1S/C28H41NO9/c1-16(7-10-24-27(34)28(15-35-28)14-21(38-24)13-26(32)33)6-9-23-17(2)12-22(19(4)37-23)29-25(31)11-8-18(3)36-20(5)30/h6-8,10-11,17-19,21-24,27,34H,9,12-15H2,1-5H3,(H,29,31)(H,32,33)/b10-7+,11-8-,16-6+/t17-,18-,19+,21+,22+,23-,24+,27+,28+/m0/s1
AuxInfo	1/1/N:21,23,25,24,22,5,1,4,26,3,2,10,27,11,12,6,14,28,19,8,17,15,18,13,7,9,16,20,29,31,30,32,36,37,33,38,35,34/E:(32,33)/F:21,23,25,24,22,5,1,4,26,3,2,10,27,11,12,6,14,28,19,8,17,15,18,13,7,9,16,20,29,31,30,36,32,37,33,38,35,34/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;s3;s10;s10;s13;s11;s14;s15;s11s12s16;s6;s8;s14;s19;;s5s18;s9s17;s4s25;s7s15;d7;d8;d9;s12s20;s13s17;s18s19;s9;s16;s8s28;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s36;s37;/rC:.0473,-3.2329,0;-8.3604,-4.338,0;.8123,-2.5889,0;-9.1235,-4.9843,0;-.5425,-4.8615,0;.2225,-4.2175,0;-7.4192,-4.6757,0;-11.3865,-5.7659,0;-2.0773,1.8157,0;-4.2387,-5.2583,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;-3.2992,-4.9157,0;-5.0089,-4.6205,0;1.5112,-.866,0;.5056,.8716,0;-3.1282,-3.9251,0;-4.8379,-3.63,0;2.0112,0,0;1.1627,-4.558,0;-11.7242,-6.7071,0;-2.9924,-6.6386,0;-5.0189,-2.6465,0;-11.006,-4.3088,0;-1.4827,-4.521,0;-1.138,1.4724,0;-10.0648,-4.6465,0;-6.6561,-4.0295,0;-7.241,-5.6597,0;-12.0328,-5.0028,0;-2.2496,2.8007,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;-2.8442,1.1739,0;3.1557,-1.4645,0;-10.4025,-5.5878,0;-.4229,-3.0627,0;-8.4495,-3.846,0;1.2824,-2.7592,0;-9.0345,-5.4763,0;-.4549,-5.3538,0;-4.6202,-5.5815,0;-3.9875,-5.6907,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;-2.7992,-4.9144,0;-5.2565,-5.0549,0;1.4244,-1.3584,0;.5928,1.3639,0;-2.878,-3.4922,0;-5.3379,-3.6327,0;1.333,-4.0878,0;.9925,-5.0281,0;1.6329,-4.7282,0;-12.1949,-6.5383,0;-11.2536,-6.876,0;-11.8931,-7.1777,0;-3.4847,-6.7262,0;-2.5002,-6.5509,0;-2.9048,-7.1308,0;-4.5272,-2.556,0;-5.5107,-2.737,0;-5.1095,-2.1548,0;-11.1749,-4.7794,0;-10.8371,-3.8382,0;-11.4766,-4.1399,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-.9664,1.942,0;-1.3097,1.0028,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;-3.3138,1.3456,0;3.2425,-1.957,0;
Duplicates	ChEBI189280
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189280.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189280.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189280.sdf