CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196252_t0 (2539017)

Formula C₂₉H₄₁NO₇

MW 515.65

InChIKey BVUVPLMCVVYLDE-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 5.8078

PSA 119.09

MR 143.889

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.15376

PM7_Total_Energy_ev -6367.89252

PM7_Electronic_Energy_ev -68724.56753

PM7_Dipole_Debye 2.54934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 458.5

PM7_COSMO_Volue_cubic_ang 680.82

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.8021635744480977

OPENEYE_Name (~{E},2~{S})-6-[(2~{R})-2-[(2~{R},6~{S})-6-hydroxy-6-[2-[(~{Z},3~{R})-3-methoxy-2-methyl-but-1-enyl]oxazol-4-yl]-2-methyl-4-methylene-hexyl]-4-oxo-2,3-dihydropyran-6-yl]-2-methyl-hex-5-enoic acid

SMILES c1c(nc(o1)C=C(C)C(C)OC)C(CC(=C)CC(C)CC2CC(=O)C=C(O2)C=CCCC(C(=O)O)C)O

Canonical_SMILES CO[C@@H](/C(=Cc1occ(n1)[C@H](CC(=C)C[C@H](C[C@@H]1CC(=O)C=C(O1)/C=C/CC[C@@H](C(=O)O)C)C)O)/C)C

InChI 1/C29H41NO7/c1-18(12-25-16-23(31)15-24(37-25)10-8-7-9-20(3)29(33)34)11-19(2)13-27(32)26-17-36-28(30-26)14-21(4)22(5)35-6/h8,10,14-15,17-18,20,22,25,27,32H,2,7,9,11-13,16H2,1,3-6H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H41NO7/c1-18(12-25-16-23(31)15-24(37-25)10-8-7-9-20(3)29(33)34)11-19(2)13-27(32)26-17-36-28(30-26)14-21(4)22(5)35-6/h8,10,14-15,17-18,20,22,25,27,32H,2,7,9,11-13,16H2,1,3-6H3,(H,33,34)/b10-8+,21-14-/t18-,20+,22-,25-,27+/m1/s1

AuxInfo 1/1/N:19,7,18,16,17,20,21,10,25,9,23,24,22,8,4,14,1,29,11,28,12,27,6,5,15,2,26,3,13,30,31,36,32,35,37,33,34/E:(33,34)/F:19,7,18,16,17,20,21,10,25,9,23,24,22,8,4,14,1,29,11,28,12,27,6,5,15,2,26,3,13,30,31,36,35,32,37,33,34/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s3;s5;w9;d7;w8;;s6;s14;s12;;;;;s10;s11;s11;s15;s21;s2s22;s12s17;s13s18s25;s19s23s24;s2d3;d6;d13;s1s3;s5s15;s13;s26;s20s27;s1;s4;s7;s7;s8;s9;s10;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s35;s36;/rC:-.3065,.9519,0;;1.3131,.9519,0;1.9559,-7.6578,0;1.891,-6.6547,0;1.1223,-8.2102,0;-2.761,-2.3189,0;2.2646,1.2597,0;2.7247,-6.1023,0;3.6198,-6.5481,0;-1.7666,-2.4247,0;2.4738,2.2375,0;6.673,-5.7246,0;.2245,-7.7697,0;.1597,-6.7666,0;3.4252,2.5453,0;.9893,3.5778,0;6.9542,-4.3386,0;-.0414,-3.8474,0;3.0718,4.3922,0;4.4534,-5.9957,0;-1.1777,-1.6165,0;-1.3611,-3.3388,0;-.55,-5.167,0;5.287,-5.4433,0;-.5889,-.8082,0;1.7315,2.9076,0;6.1206,-4.891,0;-.9555,-4.2529,0;1.0014,0,0;1.1868,-9.2081,0;7.6711,-5.663,0;.5007,1.5426,0;.9926,-6.204,0;6.2272,-6.6197,0;.2194,-1.3971,0;2.4016,3.6499,0;-.7821,1.1062,0;2.4038,-7.88,0;-2.9637,-1.8618,0;-3.0554,-2.723,0;2.6357,.9246,0;2.6939,-5.6033,0;3.6506,-7.0471,0;-.2725,-7.7153,0;.0851,-8.2499,0;-.3259,-6.886,0;3.5791,2.0695,0;3.2714,3.021,0;3.901,2.6992,0;1.3243,3.9489,0;.6542,3.2066,0;.6181,3.9128,0;7.2304,-4.7554,0;6.678,-3.9218,0;7.371,-4.0624,0;-.2442,-3.3903,0;.1613,-4.3044,0;.4156,-3.6446,0;3.4429,4.0571,0;2.7006,4.7272,0;3.4068,4.7633,0;4.7296,-6.4125,0;4.1772,-5.5789,0;-1.5818,-1.322,0;-.7736,-1.9109,0;-.904,-3.136,0;-1.8181,-3.5416,0;-.093,-4.9642,0;-1.007,-5.3697,0;5.5632,-5.8601,0;5.0108,-5.0265,0;-.993,-.5138,0;1.3965,2.5365,0;5.8444,-4.4742,0;-1.4126,-4.4556,0;6.5034,-7.0365,0;.6764,-1.1943,0;

Duplicates CHEMBL5196252_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t0.sdf

Formula	C₂₉H₄₁NO₇
MW	515.65
InChIKey	BVUVPLMCVVYLDE-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	5.8078
PSA	119.09
MR	143.889
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.15376
PM7_Total_Energy_ev	-6367.89252
PM7_Electronic_Energy_ev	-68724.56753
PM7_Dipole_Debye	2.54934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	458.5
PM7_COSMO_Volue_cubic_ang	680.82
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.8021635744480977
OPENEYE_Name	(~{E},2~{S})-6-[(2~{R})-2-[(2~{R},6~{S})-6-hydroxy-6-[2-[(~{Z},3~{R})-3-methoxy-2-methyl-but-1-enyl]oxazol-4-yl]-2-methyl-4-methylene-hexyl]-4-oxo-2,3-dihydropyran-6-yl]-2-methyl-hex-5-enoic acid
SMILES	c1c(nc(o1)C=C(C)C(C)OC)C(CC(=C)CC(C)CC2CC(=O)C=C(O2)C=CCCC(C(=O)O)C)O
Canonical_SMILES	CO[C@@H](/C(=Cc1occ(n1)[C@H](CC(=C)C[C@H](C[C@@H]1CC(=O)C=C(O1)/C=C/CC[C@@H](C(=O)O)C)C)O)/C)C
InChI	1/C29H41NO7/c1-18(12-25-16-23(31)15-24(37-25)10-8-7-9-20(3)29(33)34)11-19(2)13-27(32)26-17-36-28(30-26)14-21(4)22(5)35-6/h8,10,14-15,17-18,20,22,25,27,32H,2,7,9,11-13,16H2,1,3-6H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H41NO7/c1-18(12-25-16-23(31)15-24(37-25)10-8-7-9-20(3)29(33)34)11-19(2)13-27(32)26-17-36-28(30-26)14-21(4)22(5)35-6/h8,10,14-15,17-18,20,22,25,27,32H,2,7,9,11-13,16H2,1,3-6H3,(H,33,34)/b10-8+,21-14-/t18-,20+,22-,25-,27+/m1/s1
AuxInfo	1/1/N:19,7,18,16,17,20,21,10,25,9,23,24,22,8,4,14,1,29,11,28,12,27,6,5,15,2,26,3,13,30,31,36,32,35,37,33,34/E:(33,34)/F:19,7,18,16,17,20,21,10,25,9,23,24,22,8,4,14,1,29,11,28,12,27,6,5,15,2,26,3,13,30,31,36,35,32,37,33,34/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s3;s5;w9;d7;w8;;s6;s14;s12;;;;;s10;s11;s11;s15;s21;s2s22;s12s17;s13s18s25;s19s23s24;s2d3;d6;d13;s1s3;s5s15;s13;s26;s20s27;s1;s4;s7;s7;s8;s9;s10;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s35;s36;/rC:-.3065,.9519,0;;1.3131,.9519,0;1.9559,-7.6578,0;1.891,-6.6547,0;1.1223,-8.2102,0;-2.761,-2.3189,0;2.2646,1.2597,0;2.7247,-6.1023,0;3.6198,-6.5481,0;-1.7666,-2.4247,0;2.4738,2.2375,0;6.673,-5.7246,0;.2245,-7.7697,0;.1597,-6.7666,0;3.4252,2.5453,0;.9893,3.5778,0;6.9542,-4.3386,0;-.0414,-3.8474,0;3.0718,4.3922,0;4.4534,-5.9957,0;-1.1777,-1.6165,0;-1.3611,-3.3388,0;-.55,-5.167,0;5.287,-5.4433,0;-.5889,-.8082,0;1.7315,2.9076,0;6.1206,-4.891,0;-.9555,-4.2529,0;1.0014,0,0;1.1868,-9.2081,0;7.6711,-5.663,0;.5007,1.5426,0;.9926,-6.204,0;6.2272,-6.6197,0;.2194,-1.3971,0;2.4016,3.6499,0;-.7821,1.1062,0;2.4038,-7.88,0;-2.9637,-1.8618,0;-3.0554,-2.723,0;2.6357,.9246,0;2.6939,-5.6033,0;3.6506,-7.0471,0;-.2725,-7.7153,0;.0851,-8.2499,0;-.3259,-6.886,0;3.5791,2.0695,0;3.2714,3.021,0;3.901,2.6992,0;1.3243,3.9489,0;.6542,3.2066,0;.6181,3.9128,0;7.2304,-4.7554,0;6.678,-3.9218,0;7.371,-4.0624,0;-.2442,-3.3903,0;.1613,-4.3044,0;.4156,-3.6446,0;3.4429,4.0571,0;2.7006,4.7272,0;3.4068,4.7633,0;4.7296,-6.4125,0;4.1772,-5.5789,0;-1.5818,-1.322,0;-.7736,-1.9109,0;-.904,-3.136,0;-1.8181,-3.5416,0;-.093,-4.9642,0;-1.007,-5.3697,0;5.5632,-5.8601,0;5.0108,-5.0265,0;-.993,-.5138,0;1.3965,2.5365,0;5.8444,-4.4742,0;-1.4126,-4.4556,0;6.5034,-7.0365,0;.6764,-1.1943,0;
Duplicates	CHEMBL5196252_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t0.sdf