CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2928_p7 (918)

Formula C₃₁H₄₆NO₈

MW 560.71

InChIKey FQXZITIIHQHGBC-TZWDZRPSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.61

logP 2.6759

PSA 130.12

MR 156.501

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.17132

PM7_Total_Energy_ev -6970.93807

PM7_Electronic_Energy_ev -75385.8772

PM7_Dipole_Debye 27.30578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.806

PM7_LUMO_Energy_ev -3.495

PM7_COSMO_Area_square_ang 539.89

PM7_COSMO_Volue_cubic_ang 724.75

PM7_Electron_Affinity_ev 3.495

PM7_Ionization_Energy_ev 10.806

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -7.1505

PM7_Electronigativity_ev 7.1505

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 6.993523491998358

OPENEYE_Name [(1~{S},4~{S},8~{R})-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate

SMILES c1c(cc(c(c1CC=C(C)C)OC2C(C(C(C(O2)CO)O)O)O)CC=C(C)C)C(=O)OCC3CC[NH+]4C3CCC4

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(CC=C(C)C)cc(cc2CC=C(C)C)C(=O)OC[C@H]2CC[N@H+]3[C@@H]2CCC3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C31H45NO8/c1-18(2)7-9-20-14-23(30(37)38-17-22-11-13-32-12-5-6-24(22)32)15-21(10-8-19(3)4)29(20)40-31-28(36)27(35)26(34)25(16-33)39-31/h7-8,14-15,22,24-28,31,33-36H,5-6,9-13,16-17H2,1-4H3/p+1/fC31H46NO8/h32H/q+1

InChI_3D 1S/C31H45NO8/c1-18(2)7-9-20-14-23(30(37)38-17-22-11-13-32-12-5-6-24(22)32)15-21(10-8-19(3)4)29(20)40-31-28(36)27(35)26(34)25(16-33)39-31/h7-8,14-15,22,24-28,31,33-36H,5-6,9-13,16-17H2,1-4H3/p+1/t22-,24-,25-,26-,27+,28-,31+/m1/s1

AuxInfo 1/1/N:24,25,26,27,12,13,7,8,28,29,14,15,16,1,2,31,30,10,11,4,5,17,3,18,22,20,19,21,6,9,23,32,38,36,35,37,33,40,34,39/E:(1,2,3,4)(7,8)(9,10)(14,15)(18,19)(20,21)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;d7;d8;;s12;;s12;s14;s14;s13s17;;s19;s19;s20;s21;s10;s10;s11;s11;s4s7;s5s8;s17;s22;s15s16s18;d9;s22s23;s19;s20;s21;s31;s6s23;s9s30;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;s36;s37;s38;s32;/rC:2.4251,5.1781,0;.8433,4.4653,0;1.8386,4.3681,0;2.0121,6.0946,0;.4303,5.3817,0;1.0126,6.201,0;3.185,7.7145,0;-1.5603,5.5758,0;2.2495,3.4565,0;4.1797,7.6116,0;-2.142,4.7624,0;;.5841,.8125,0;3.079,.0148,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;2.0754,10.7768,0;1.1776,11.2173,0;2.1487,9.7795,0;.3446,10.6547,0;1.3157,9.2169,0;4.7662,8.4215,0;4.5879,6.6987,0;-3.1372,4.8595,0;-1.7284,3.8519,0;2.5986,6.9045,0;-.565,5.4787,0;2.0763,1.7331,0;-1.3548,10.2369,0;1.5417,-.4924,0;3.2445,3.3565,0;.4094,9.6516,0;3.8161,10.5967,0;2.2081,12.6317,0;3.1184,10.0239,0;-2.3259,9.9982,0;.2935,7.7964,0;1.6654,2.6448,0;2.9225,5.1274,0;.5519,4.059,0;2.9809,8.1709,0;-1.7671,6.031,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;3.449,.3511,0;3.4521,-.3181,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.943,.2159,0;2.2134,11.2574,0;.8304,11.5771,0;2.3528,9.323,0;.1418,11.1117,0;1.6639,8.8581,0;4.3612,8.7148,0;5.1712,8.1283,0;5.0595,8.8265,0;5.0444,6.9028,0;4.1315,6.4946,0;4.792,6.2422,0;-3.0887,5.3571,0;-3.1858,4.3618,0;-3.6349,4.908,0;-2.1836,3.6451,0;-1.2731,4.0587,0;-1.5216,3.3967,0;2.1936,7.1978,0;3.0035,6.6113,0;-.5165,5.9764,0;-.6135,4.9811,0;2.5322,1.9385,0;1.6205,1.5276,0;-1.4742,10.7225,0;-1.2355,9.7514,0;4.1094,11.0016,0;2.0053,13.0887,0;3.4666,9.6651,0;-2.672,10.3591,0;1.1358,-.2005,0;

Duplicates ChEBI2928_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2928_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2928_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2928_p7.sdf

Formula	C₃₁H₄₆NO₈
MW	560.71
InChIKey	FQXZITIIHQHGBC-TZWDZRPSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.61
logP	2.6759
PSA	130.12
MR	156.501
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.17132
PM7_Total_Energy_ev	-6970.93807
PM7_Electronic_Energy_ev	-75385.8772
PM7_Dipole_Debye	27.30578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.806
PM7_LUMO_Energy_ev	-3.495
PM7_COSMO_Area_square_ang	539.89
PM7_COSMO_Volue_cubic_ang	724.75
PM7_Electron_Affinity_ev	3.495
PM7_Ionization_Energy_ev	10.806
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-7.1505
PM7_Electronigativity_ev	7.1505
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	6.993523491998358
OPENEYE_Name	[(1~{S},4~{S},8~{R})-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate
SMILES	c1c(cc(c(c1CC=C(C)C)OC2C(C(C(C(O2)CO)O)O)O)CC=C(C)C)C(=O)OCC3CC[NH+]4C3CCC4
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(CC=C(C)C)cc(cc2CC=C(C)C)C(=O)OC[C@H]2CC[N@H+]3[C@@H]2CCC3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C31H45NO8/c1-18(2)7-9-20-14-23(30(37)38-17-22-11-13-32-12-5-6-24(22)32)15-21(10-8-19(3)4)29(20)40-31-28(36)27(35)26(34)25(16-33)39-31/h7-8,14-15,22,24-28,31,33-36H,5-6,9-13,16-17H2,1-4H3/p+1/fC31H46NO8/h32H/q+1
InChI_3D	1S/C31H45NO8/c1-18(2)7-9-20-14-23(30(37)38-17-22-11-13-32-12-5-6-24(22)32)15-21(10-8-19(3)4)29(20)40-31-28(36)27(35)26(34)25(16-33)39-31/h7-8,14-15,22,24-28,31,33-36H,5-6,9-13,16-17H2,1-4H3/p+1/t22-,24-,25-,26-,27+,28-,31+/m1/s1
AuxInfo	1/1/N:24,25,26,27,12,13,7,8,28,29,14,15,16,1,2,31,30,10,11,4,5,17,3,18,22,20,19,21,6,9,23,32,38,36,35,37,33,40,34,39/E:(1,2,3,4)(7,8)(9,10)(14,15)(18,19)(20,21)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;d7;d8;;s12;;s12;s14;s14;s13s17;;s19;s19;s20;s21;s10;s10;s11;s11;s4s7;s5s8;s17;s22;s15s16s18;d9;s22s23;s19;s20;s21;s31;s6s23;s9s30;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;s36;s37;s38;s32;/rC:2.4251,5.1781,0;.8433,4.4653,0;1.8386,4.3681,0;2.0121,6.0946,0;.4303,5.3817,0;1.0126,6.201,0;3.185,7.7145,0;-1.5603,5.5758,0;2.2495,3.4565,0;4.1797,7.6116,0;-2.142,4.7624,0;;.5841,.8125,0;3.079,.0148,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;2.0754,10.7768,0;1.1776,11.2173,0;2.1487,9.7795,0;.3446,10.6547,0;1.3157,9.2169,0;4.7662,8.4215,0;4.5879,6.6987,0;-3.1372,4.8595,0;-1.7284,3.8519,0;2.5986,6.9045,0;-.565,5.4787,0;2.0763,1.7331,0;-1.3548,10.2369,0;1.5417,-.4924,0;3.2445,3.3565,0;.4094,9.6516,0;3.8161,10.5967,0;2.2081,12.6317,0;3.1184,10.0239,0;-2.3259,9.9982,0;.2935,7.7964,0;1.6654,2.6448,0;2.9225,5.1274,0;.5519,4.059,0;2.9809,8.1709,0;-1.7671,6.031,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;3.449,.3511,0;3.4521,-.3181,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.943,.2159,0;2.2134,11.2574,0;.8304,11.5771,0;2.3528,9.323,0;.1418,11.1117,0;1.6639,8.8581,0;4.3612,8.7148,0;5.1712,8.1283,0;5.0595,8.8265,0;5.0444,6.9028,0;4.1315,6.4946,0;4.792,6.2422,0;-3.0887,5.3571,0;-3.1858,4.3618,0;-3.6349,4.908,0;-2.1836,3.6451,0;-1.2731,4.0587,0;-1.5216,3.3967,0;2.1936,7.1978,0;3.0035,6.6113,0;-.5165,5.9764,0;-.6135,4.9811,0;2.5322,1.9385,0;1.6205,1.5276,0;-1.4742,10.7225,0;-1.2355,9.7514,0;4.1094,11.0016,0;2.0053,13.0887,0;3.4666,9.6651,0;-2.672,10.3591,0;1.1358,-.2005,0;
Duplicates	ChEBI2928_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2928_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2928_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2928_p7.sdf