CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196513 (2539313)

Formula C₃₉H₅₈N₂O₅

MW 634.9

InChIKey HOFDBDODVLEXIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 11

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.91

logP 7.605

PSA 90.65

MR 183.067

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.82863

PM7_Total_Energy_ev -7422.37569

PM7_Electronic_Energy_ev -96466.85054

PM7_Dipole_Debye 6.07271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 571.18

PM7_COSMO_Volue_cubic_ang 826.36

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 10.074

PM7_Global_Hardness_ev 5.037

PM7_Global_Softness_ev 0.1985308715505261

PM7_Chemical_Potential_ev -4.243

PM7_Electronigativity_ev 4.243

PM7_Back_Donation_Energy_ev -1.25925

PM7_Electrophilicity_ev 1.7870805042684137

OPENEYE_Name 5-(2-methylimidazol-1-yl)pentyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate

SMILES c1cn(c(n1)C)CCCCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C

Canonical_SMILES O=C1O[C@@H]2C[C@@H]3[C@H]4[C@@H](CC[C@@]4(CC[C@]3([C@]3([C@H]2[C@]([C@@H](C1)O)(C)[C@@H](CC3)C(=C)C)C)C)C(=O)OCCCCCn1ccnc1C)C(=C)C

InChI 1/C39H58N2O5/c1-24(2)27-12-15-39(35(44)45-21-11-9-10-19-41-20-18-40-26(41)5)17-16-36(6)29(33(27)39)22-30-34-37(36,7)14-13-28(25(3)4)38(34,8)31(42)23-32(43)46-30/h18,20,27-31,33-34,42H,1,3,9-17,19,21-23H2,2,4-8H3

InChI_3D 1S/C39H58N2O5/c1-24(2)27-12-15-39(35(44)45-21-11-9-10-19-41-20-18-40-26(41)5)17-16-36(6)29(33(27)39)22-30-34-37(36,7)14-13-28(25(3)4)38(34,8)31(42)23-32(43)46-30/h18,20,27-31,33-34,42H,1,3,9-17,19,21-23H2,2,4-8H3/t27-,28-,29+,30+,31+,33+,34-,36+,37+,38+,39-/m0/s1

AuxInfo 1/0/N:5,30,6,31,29,32,33,34,35,36,37,11,12,15,13,16,14,1,38,2,39,17,10,7,8,3,18,19,20,23,24,4,21,22,9,26,27,28,25,40,41,45,42,43,46,44/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s3;s7;s8;s26;s27;s28;;s35;s35;s36;s37;s1d3;s2s3s38;d4;d9;s4s23;s24;s9s39;s1;s2;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s45;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.7861,14.6201,0;-2.1383,11.115,0;7.5804,11.7215,0;-1.3302,11.704,0;7.1406,12.6196,0;1.3568,8.0439,0;3.7698,14.8002,0;-.2291,10.1279,0;5.5007,11.7447,0;.4412,9.3858,0;2.2683,9.3886,0;4.6926,11.1556,0;3.0764,9.9776,0;1.9501,12.3717,0;.2696,10.9947,0;5.3947,12.739,0;2.0562,11.3773,0;1.2481,10.7883,0;3.6724,12.5553,0;2.7582,12.9607,0;4.5239,14.1434,0;1.3541,9.7939,0;2.9703,10.972,0;3.7785,11.561,0;4.4805,13.1444,0;2.2646,1.2597,0;-1.4362,12.6984,0;7.6985,13.4495,0;2.1622,10.3829,0;3.964,9.8208,0;4.5866,12.15,0;.4961,4.5426,0;.4976,3.5426,0;.4946,5.5426,0;.4992,2.5426,0;.4931,6.5426,0;1.0014,0,0;.5007,1.5426,0;2.1971,15.4283,0;2.2236,7.5452,0;2.3136,13.7388,0;5.3508,15.6857,0;.4915,7.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-2.5954,11.3177,0;-2.0853,10.6178,0;8.0792,11.6874,0;7.3014,11.3065,0;3.5726,15.2597,0;4.1739,15.0947,0;-.5631,9.7558,0;-.634,10.4212,0;5.9812,11.8832,0;5.7206,11.2956,0;.6918,8.9532,0;.0371,9.0913,0;2.6285,9.0418,0;1.9893,8.9736,0;5.0528,10.8089,0;4.4137,10.7407,0;3.5568,10.1162,0;3.2963,9.5285,0;1.4697,12.2331,0;1.7303,12.8207,0;.4234,11.4705,0;5.5149,13.2244,0;2.4602,11.6718,0;1.1434,11.2772,0;3.6567,13.0551,0;2.8113,12.4635,0;5.0061,14.0111,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.9391,12.7514,0;-1.9334,12.6454,0;-1.4893,13.1956,0;7.2836,13.7285,0;7.9775,13.8645,0;8.1135,13.1705,0;2.4567,9.9789,0;1.8677,10.787,0;1.7582,10.0884,0;3.4669,9.7678,0;4.4612,9.8739,0;4.0171,9.3237,0;4.0894,12.097,0;5.0838,12.203,0;4.6396,11.6528,0;-.0039,4.5418,0;.9961,4.5434,0;.9976,3.5434,0;-.0024,3.5418,0;.9946,5.5434,0;-.0054,5.5418,0;.9992,2.5434,0;-.0008,2.5418,0;.9931,6.5434,0;-.0069,6.5418,0;5.8505,15.7015,0;

Duplicates CHEMBL5196513

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196513.sdf

Formula	C₃₉H₅₈N₂O₅
MW	634.9
InChIKey	HOFDBDODVLEXIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	11
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.91
logP	7.605
PSA	90.65
MR	183.067
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.82863
PM7_Total_Energy_ev	-7422.37569
PM7_Electronic_Energy_ev	-96466.85054
PM7_Dipole_Debye	6.07271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	571.18
PM7_COSMO_Volue_cubic_ang	826.36
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	10.074
PM7_Global_Hardness_ev	5.037
PM7_Global_Softness_ev	0.1985308715505261
PM7_Chemical_Potential_ev	-4.243
PM7_Electronigativity_ev	4.243
PM7_Back_Donation_Energy_ev	-1.25925
PM7_Electrophilicity_ev	1.7870805042684137
OPENEYE_Name	5-(2-methylimidazol-1-yl)pentyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate
SMILES	c1cn(c(n1)C)CCCCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C
Canonical_SMILES	O=C1O[C@@H]2C[C@@H]3[C@H]4[C@@H](CC[C@@]4(CC[C@]3([C@]3([C@H]2[C@]([C@@H](C1)O)(C)[C@@H](CC3)C(=C)C)C)C)C(=O)OCCCCCn1ccnc1C)C(=C)C
InChI	1/C39H58N2O5/c1-24(2)27-12-15-39(35(44)45-21-11-9-10-19-41-20-18-40-26(41)5)17-16-36(6)29(33(27)39)22-30-34-37(36,7)14-13-28(25(3)4)38(34,8)31(42)23-32(43)46-30/h18,20,27-31,33-34,42H,1,3,9-17,19,21-23H2,2,4-8H3
InChI_3D	1S/C39H58N2O5/c1-24(2)27-12-15-39(35(44)45-21-11-9-10-19-41-20-18-40-26(41)5)17-16-36(6)29(33(27)39)22-30-34-37(36,7)14-13-28(25(3)4)38(34,8)31(42)23-32(43)46-30/h18,20,27-31,33-34,42H,1,3,9-17,19,21-23H2,2,4-8H3/t27-,28-,29+,30+,31+,33+,34-,36+,37+,38+,39-/m0/s1
AuxInfo	1/0/N:5,30,6,31,29,32,33,34,35,36,37,11,12,15,13,16,14,1,38,2,39,17,10,7,8,3,18,19,20,23,24,4,21,22,9,26,27,28,25,40,41,45,42,43,46,44/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s3;s7;s8;s26;s27;s28;;s35;s35;s36;s37;s1d3;s2s3s38;d4;d9;s4s23;s24;s9s39;s1;s2;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s45;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.7861,14.6201,0;-2.1383,11.115,0;7.5804,11.7215,0;-1.3302,11.704,0;7.1406,12.6196,0;1.3568,8.0439,0;3.7698,14.8002,0;-.2291,10.1279,0;5.5007,11.7447,0;.4412,9.3858,0;2.2683,9.3886,0;4.6926,11.1556,0;3.0764,9.9776,0;1.9501,12.3717,0;.2696,10.9947,0;5.3947,12.739,0;2.0562,11.3773,0;1.2481,10.7883,0;3.6724,12.5553,0;2.7582,12.9607,0;4.5239,14.1434,0;1.3541,9.7939,0;2.9703,10.972,0;3.7785,11.561,0;4.4805,13.1444,0;2.2646,1.2597,0;-1.4362,12.6984,0;7.6985,13.4495,0;2.1622,10.3829,0;3.964,9.8208,0;4.5866,12.15,0;.4961,4.5426,0;.4976,3.5426,0;.4946,5.5426,0;.4992,2.5426,0;.4931,6.5426,0;1.0014,0,0;.5007,1.5426,0;2.1971,15.4283,0;2.2236,7.5452,0;2.3136,13.7388,0;5.3508,15.6857,0;.4915,7.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-2.5954,11.3177,0;-2.0853,10.6178,0;8.0792,11.6874,0;7.3014,11.3065,0;3.5726,15.2597,0;4.1739,15.0947,0;-.5631,9.7558,0;-.634,10.4212,0;5.9812,11.8832,0;5.7206,11.2956,0;.6918,8.9532,0;.0371,9.0913,0;2.6285,9.0418,0;1.9893,8.9736,0;5.0528,10.8089,0;4.4137,10.7407,0;3.5568,10.1162,0;3.2963,9.5285,0;1.4697,12.2331,0;1.7303,12.8207,0;.4234,11.4705,0;5.5149,13.2244,0;2.4602,11.6718,0;1.1434,11.2772,0;3.6567,13.0551,0;2.8113,12.4635,0;5.0061,14.0111,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.9391,12.7514,0;-1.9334,12.6454,0;-1.4893,13.1956,0;7.2836,13.7285,0;7.9775,13.8645,0;8.1135,13.1705,0;2.4567,9.9789,0;1.8677,10.787,0;1.7582,10.0884,0;3.4669,9.7678,0;4.4612,9.8739,0;4.0171,9.3237,0;4.0894,12.097,0;5.0838,12.203,0;4.6396,11.6528,0;-.0039,4.5418,0;.9961,4.5434,0;.9976,3.5434,0;-.0024,3.5418,0;.9946,5.5434,0;-.0054,5.5418,0;.9992,2.5434,0;-.0008,2.5418,0;.9931,6.5434,0;-.0069,6.5418,0;5.8505,15.7015,0;
Duplicates	CHEMBL5196513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196513.sdf