CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187880 (2529819)

Formula C₃₉H₅₈N₂O₅

MW 634.9

InChIKey SPGWNRVDHWQYDG-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 12

Unbranched_Chain 7

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 6.84

logP 7.6867

PSA 90.65

MR 182.908

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.82599

PM7_Total_Energy_ev -7422.27921

PM7_Electronic_Energy_ev -98185.62894

PM7_Dipole_Debye 7.29875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev 0.612

PM7_COSMO_Area_square_ang 553.43

PM7_COSMO_Volue_cubic_ang 832.97

PM7_Electron_Affinity_ev -0.612

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 10.046

PM7_Global_Hardness_ev 5.023

PM7_Global_Softness_ev 0.1990842126219391

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.25575

PM7_Electrophilicity_ev 1.9367828986661357

OPENEYE_Name 6-imidazol-1-ylhexyl (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(cn1)CCCCCCOC(=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)OCCCCCCn1ccnc1)C(=C)C

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

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

AuxInfo 1/0/N:5,29,6,30,31,32,33,34,35,36,37,11,12,15,13,16,14,1,38,2,39,17,10,3,7,8,18,19,20,23,24,4,21,22,9,26,27,28,25,40,41,45,42,43,46,44/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s7;s8;s26;s27;s28;;s34;s34;s35;s36;s37;s1d3;s2s3s38;d4;d9;s4s23;s24;s9s39;s1;s2;s3;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;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s45;/rC:;-.3065,.9519,0;1.3131,.9519,0;12.5725,2.9877,0;9.0674,7.9121,0;9.6739,-1.8066,0;9.6564,7.104,0;10.572,-1.3668,0;5.9963,4.417,0;12.7526,2.004,0;8.0803,6.0029,0;9.6971,.2731,0;7.3382,5.3326,0;7.341,3.5055,0;9.108,1.0812,0;7.93,2.6974,0;10.3241,3.8237,0;8.9471,5.5042,0;10.6914,.3791,0;9.3297,3.7176,0;8.7407,4.5258,0;10.5077,2.1014,0;10.9131,3.0156,0;12.0958,1.2499,0;7.7463,4.4197,0;8.9244,2.8035,0;9.5134,1.9954,0;11.0968,1.2933,0;10.6508,7.2101,0;11.4019,-1.9247,0;8.3353,3.6116,0;7.7732,1.8098,0;10.1024,1.1872,0;1.4976,3.5441,0;2.4976,3.5457,0;.4976,3.5426,0;3.4976,3.5472,0;.4992,2.5426,0;4.4976,3.5487,0;1.0014,0,0;.5007,1.5426,0;13.3807,3.5767,0;5.495,5.2823,0;11.6912,3.4602,0;13.6381,.423,0;5.4976,3.5502,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;9.2701,8.3692,0;8.5702,7.8591,0;9.6398,-2.3054,0;9.2589,-1.5276,0;13.2121,2.2012,0;13.0471,1.6,0;7.7082,6.3369,0;8.3736,6.4079,0;9.8356,-.2074,0;9.248,.0532,0;6.9055,5.082,0;7.0437,5.7367,0;6.9942,3.1453,0;6.926,3.7845,0;8.7613,.721,0;8.6931,1.3601,0;8.0685,2.217,0;7.4809,2.4775,0;10.1855,4.3041,0;10.7731,4.0436,0;9.4229,5.3504,0;11.1767,.2589,0;9.6242,3.3136,0;9.2296,4.6305,0;11.0075,2.1171,0;10.4159,2.9625,0;11.9635,.7678,0;10.7038,6.7129,0;10.5978,7.7072,0;11.148,7.2631,0;11.6809,-1.5098,0;11.8168,-2.2037,0;11.1229,-2.3397,0;8.7394,3.9061,0;7.9313,3.3171,0;8.0408,4.0156,0;7.7202,2.3069,0;7.8263,1.3126,0;7.2761,1.7567,0;10.0494,1.6844,0;10.1554,.6901,0;9.6052,1.1342,0;1.4969,4.0441,0;1.4984,3.0441,0;2.4969,4.0457,0;2.4984,3.0457,0;-.0024,3.5418,0;.4969,4.0426,0;3.4969,4.0472,0;3.4984,3.0472,0;-.0008,2.5418,0;.9992,2.5434,0;4.4969,4.0487,0;4.4984,3.0487,0;13.6538,-.0767,0;

Duplicates CHEMBL5187880

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187880.sdf

Formula	C₃₉H₅₈N₂O₅
MW	634.9
InChIKey	SPGWNRVDHWQYDG-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	12
Unbranched_Chain	7
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	6.84
logP	7.6867
PSA	90.65
MR	182.908
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.82599
PM7_Total_Energy_ev	-7422.27921
PM7_Electronic_Energy_ev	-98185.62894
PM7_Dipole_Debye	7.29875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	0.612
PM7_COSMO_Area_square_ang	553.43
PM7_COSMO_Volue_cubic_ang	832.97
PM7_Electron_Affinity_ev	-0.612
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	10.046
PM7_Global_Hardness_ev	5.023
PM7_Global_Softness_ev	0.1990842126219391
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.25575
PM7_Electrophilicity_ev	1.9367828986661357
OPENEYE_Name	6-imidazol-1-ylhexyl (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(cn1)CCCCCCOC(=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)OCCCCCCn1ccnc1)C(=C)C
InChI	1/C39H58N2O5/c1-25(2)27-12-15-39(35(44)45-21-11-9-8-10-19-41-20-18-40-24-41)17-16-36(5)29(33(27)39)22-30-34-37(36,6)14-13-28(26(3)4)38(34,7)31(42)23-32(43)46-30/h18,20,24,27-31,33-34,42H,1,3,8-17,19,21-23H2,2,4-7H3
InChI_3D	1S/C39H58N2O5/c1-25(2)27-12-15-39(35(44)45-21-11-9-8-10-19-41-20-18-40-24-41)17-16-36(5)29(33(27)39)22-30-34-37(36,6)14-13-28(26(3)4)38(34,7)31(42)23-32(43)46-30/h18,20,24,27-31,33-34,42H,1,3,8-17,19,21-23H2,2,4-7H3/t27-,28-,29+,30+,31+,33+,34-,36+,37+,38+,39-/m0/s1
AuxInfo	1/0/N:5,29,6,30,31,32,33,34,35,36,37,11,12,15,13,16,14,1,38,2,39,17,10,3,7,8,18,19,20,23,24,4,21,22,9,26,27,28,25,40,41,45,42,43,46,44/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s7;s8;s26;s27;s28;;s34;s34;s35;s36;s37;s1d3;s2s3s38;d4;d9;s4s23;s24;s9s39;s1;s2;s3;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;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s45;/rC:;-.3065,.9519,0;1.3131,.9519,0;12.5725,2.9877,0;9.0674,7.9121,0;9.6739,-1.8066,0;9.6564,7.104,0;10.572,-1.3668,0;5.9963,4.417,0;12.7526,2.004,0;8.0803,6.0029,0;9.6971,.2731,0;7.3382,5.3326,0;7.341,3.5055,0;9.108,1.0812,0;7.93,2.6974,0;10.3241,3.8237,0;8.9471,5.5042,0;10.6914,.3791,0;9.3297,3.7176,0;8.7407,4.5258,0;10.5077,2.1014,0;10.9131,3.0156,0;12.0958,1.2499,0;7.7463,4.4197,0;8.9244,2.8035,0;9.5134,1.9954,0;11.0968,1.2933,0;10.6508,7.2101,0;11.4019,-1.9247,0;8.3353,3.6116,0;7.7732,1.8098,0;10.1024,1.1872,0;1.4976,3.5441,0;2.4976,3.5457,0;.4976,3.5426,0;3.4976,3.5472,0;.4992,2.5426,0;4.4976,3.5487,0;1.0014,0,0;.5007,1.5426,0;13.3807,3.5767,0;5.495,5.2823,0;11.6912,3.4602,0;13.6381,.423,0;5.4976,3.5502,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;9.2701,8.3692,0;8.5702,7.8591,0;9.6398,-2.3054,0;9.2589,-1.5276,0;13.2121,2.2012,0;13.0471,1.6,0;7.7082,6.3369,0;8.3736,6.4079,0;9.8356,-.2074,0;9.248,.0532,0;6.9055,5.082,0;7.0437,5.7367,0;6.9942,3.1453,0;6.926,3.7845,0;8.7613,.721,0;8.6931,1.3601,0;8.0685,2.217,0;7.4809,2.4775,0;10.1855,4.3041,0;10.7731,4.0436,0;9.4229,5.3504,0;11.1767,.2589,0;9.6242,3.3136,0;9.2296,4.6305,0;11.0075,2.1171,0;10.4159,2.9625,0;11.9635,.7678,0;10.7038,6.7129,0;10.5978,7.7072,0;11.148,7.2631,0;11.6809,-1.5098,0;11.8168,-2.2037,0;11.1229,-2.3397,0;8.7394,3.9061,0;7.9313,3.3171,0;8.0408,4.0156,0;7.7202,2.3069,0;7.8263,1.3126,0;7.2761,1.7567,0;10.0494,1.6844,0;10.1554,.6901,0;9.6052,1.1342,0;1.4969,4.0441,0;1.4984,3.0441,0;2.4969,4.0457,0;2.4984,3.0457,0;-.0024,3.5418,0;.4969,4.0426,0;3.4969,4.0472,0;3.4984,3.0472,0;-.0008,2.5418,0;.9992,2.5434,0;4.4969,4.0487,0;4.4984,3.0487,0;13.6538,-.0767,0;
Duplicates	CHEMBL5187880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187880.sdf