CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185510 (2527299)

Formula C₃₅H₅₅N₃O₉

MW 661.83

InChIKey OXQSPVLDWMIFQI-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 105

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.96

logP 4.3853

PSA 139.4

MR 184.946

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.80264

PM7_Total_Energy_ev -8257.74492

PM7_Electronic_Energy_ev -88243.81531

PM7_Dipole_Debye 4.23229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 686.95

PM7_COSMO_Volue_cubic_ang 840.39

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 2.414840350780126

OPENEYE_Name ~{O}4-~{tert}-butyl ~{O}1-[(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R},7~{R})-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] piperazine-1,4-dicarboxylate

SMILES C(=CC1C(C2(CC(O1)C)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)N4CCN(CC4)C(=O)OC(C)(C)C)C)C

Canonical_SMILES C[C@H]1O[C@H](/C=C/C(=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)/C=C[C@@H](OC(=O)N2CCN(CC2)C(=O)OC(C)(C)C)C)/C)[C@H]([C@@]2(C1)CO2)O

InChI 1/C35H55N3O9/c1-22(10-13-29-31(40)35(21-43-35)20-25(4)44-29)9-12-28-23(2)19-27(26(5)46-28)36-30(39)14-11-24(3)45-32(41)37-15-17-38(18-16-37)33(42)47-34(6,7)8/h9-11,13-14,23-29,31,40H,12,15-21H2,1-8H3,(H,36,39)/f/h36H

InChI_3D 1S/C35H55N3O9/c1-22(10-13-29-31(40)35(21-43-35)20-25(4)44-29)9-12-28-23(2)19-27(26(5)46-28)36-30(39)14-11-24(3)45-32(41)37-15-17-38(18-16-37)33(42)47-34(6,7)8/h9-11,13-14,23-29,31,40H,12,15-21H2,1-8H3,(H,36,39)/b13-10+,14-11-,22-9+/t23-,24-,25+,26+,27+,28-,29+,31+,35+/m0/s1

AuxInfo 1/1/N:25,26,29,27,28,30,31,32,5,1,4,33,3,2,12,13,14,15,10,11,16,6,18,34,21,23,19,22,17,7,20,8,9,35,24,38,36,37,39,45,40,41,42,43,46,44,47/E:(6,7,8)(15,16)(17,18)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;;s12;s13;;s3;s10;s10;s17;s11;s18;s19;s11s16s20;s6;s18;s21;s23;;;;;s5s22;s4s29;s30s31s32;s8s12s13;s9s14s15;s7s19;d7;d8;d9;s16s24;s17s21;s22s23;s20;s8s34;s9s35;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s38;s45;/rC:10.5392,-.8543,0;1.5014,-3.8636,0;11.0418,.0102,0;1.0014,-2.9976,0;9.0367,-1.7159,0;9.5392,-.8514,0;2.5014,-3.8636,0;.8674,-1.4976,0;.8674,2.5126,0;5.6918,-3.3378,0;14.3301,1.2951,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;13.736,2.5804,0;12.7918,.0051,0;6.4603,-2.698,0;4.7514,-2.9976,0;12.6185,.9956,0;14.5034,.3046,0;6.2867,-1.7079,0;4.5778,-2.0075,0;13.3853,1.6374,0;9.0418,.0161,0;7.3309,-4.2161,0;15.3784,-1.2109,0;3.6983,-.4946,0;-.9986,-2.9976,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;8.0367,-1.713,0;.0014,-2.9976,0;1.7334,4.0126,0;.8674,-.4976,0;.8674,1.5126,0;3.0014,-2.9976,0;3.0014,-4.7297,0;1.7334,-1.9976,0;.0014,3.0126,0;12.7439,2.4125,0;13.7319,-.3437,0;5.3446,-1.3576,0;11.7454,2.5123,0;.0014,-1.9976,0;1.7334,3.0126,0;10.788,-1.2881,0;1.2514,-4.2966,0;10.793,.444,0;1.2514,-2.5646,0;9.2854,-2.1497,0;5.4418,-3.7708,0;6.0742,-3.6599,0;14.8301,1.2949,0;14.4166,1.7876,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;14.2277,2.4901,0;13.7394,3.0803,0;12.7027,-.4869,0;6.9305,-2.5279,0;4.665,-3.4901,0;12.1484,.8252,0;14.9733,.4753,0;6.3759,-1.2159,0;4.1081,-2.179,0;8.608,-.2326,0;9.4755,.2648,0;8.7931,.4498,0;6.8972,-4.4648,0;7.7646,-3.9673,0;7.5796,-4.6498,0;14.9454,-1.461,0;15.8114,-.9609,0;15.6285,-1.6439,0;4.1306,-.2433,0;3.266,-.7458,0;3.447,-.0623,0;-.9986,-2.4976,0;-1.4986,-2.9976,0;-.9986,-3.4976,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;8.0382,-1.213,0;8.0352,-2.213,0;.0014,-3.4976,0;2.7514,-2.5646,0;11.2454,2.513,0;

Duplicates CHEMBL5185510

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185510.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185510.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185510.sdf

Formula	C₃₅H₅₅N₃O₉
MW	661.83
InChIKey	OXQSPVLDWMIFQI-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	105
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.96
logP	4.3853
PSA	139.4
MR	184.946
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.80264
PM7_Total_Energy_ev	-8257.74492
PM7_Electronic_Energy_ev	-88243.81531
PM7_Dipole_Debye	4.23229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	686.95
PM7_COSMO_Volue_cubic_ang	840.39
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	2.414840350780126
OPENEYE_Name	~{O}4-~{tert}-butyl ~{O}1-[(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R},7~{R})-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] piperazine-1,4-dicarboxylate
SMILES	C(=CC1C(C2(CC(O1)C)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)N4CCN(CC4)C(=O)OC(C)(C)C)C)C
Canonical_SMILES	C[C@H]1O[C@H](/C=C/C(=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)/C=C[C@@H](OC(=O)N2CCN(CC2)C(=O)OC(C)(C)C)C)/C)[C@H]([C@@]2(C1)CO2)O
InChI	1/C35H55N3O9/c1-22(10-13-29-31(40)35(21-43-35)20-25(4)44-29)9-12-28-23(2)19-27(26(5)46-28)36-30(39)14-11-24(3)45-32(41)37-15-17-38(18-16-37)33(42)47-34(6,7)8/h9-11,13-14,23-29,31,40H,12,15-21H2,1-8H3,(H,36,39)/f/h36H
InChI_3D	1S/C35H55N3O9/c1-22(10-13-29-31(40)35(21-43-35)20-25(4)44-29)9-12-28-23(2)19-27(26(5)46-28)36-30(39)14-11-24(3)45-32(41)37-15-17-38(18-16-37)33(42)47-34(6,7)8/h9-11,13-14,23-29,31,40H,12,15-21H2,1-8H3,(H,36,39)/b13-10+,14-11-,22-9+/t23-,24-,25+,26+,27+,28-,29+,31+,35+/m0/s1
AuxInfo	1/1/N:25,26,29,27,28,30,31,32,5,1,4,33,3,2,12,13,14,15,10,11,16,6,18,34,21,23,19,22,17,7,20,8,9,35,24,38,36,37,39,45,40,41,42,43,46,44,47/E:(6,7,8)(15,16)(17,18)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;;s12;s13;;s3;s10;s10;s17;s11;s18;s19;s11s16s20;s6;s18;s21;s23;;;;;s5s22;s4s29;s30s31s32;s8s12s13;s9s14s15;s7s19;d7;d8;d9;s16s24;s17s21;s22s23;s20;s8s34;s9s35;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s38;s45;/rC:10.5392,-.8543,0;1.5014,-3.8636,0;11.0418,.0102,0;1.0014,-2.9976,0;9.0367,-1.7159,0;9.5392,-.8514,0;2.5014,-3.8636,0;.8674,-1.4976,0;.8674,2.5126,0;5.6918,-3.3378,0;14.3301,1.2951,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;13.736,2.5804,0;12.7918,.0051,0;6.4603,-2.698,0;4.7514,-2.9976,0;12.6185,.9956,0;14.5034,.3046,0;6.2867,-1.7079,0;4.5778,-2.0075,0;13.3853,1.6374,0;9.0418,.0161,0;7.3309,-4.2161,0;15.3784,-1.2109,0;3.6983,-.4946,0;-.9986,-2.9976,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;8.0367,-1.713,0;.0014,-2.9976,0;1.7334,4.0126,0;.8674,-.4976,0;.8674,1.5126,0;3.0014,-2.9976,0;3.0014,-4.7297,0;1.7334,-1.9976,0;.0014,3.0126,0;12.7439,2.4125,0;13.7319,-.3437,0;5.3446,-1.3576,0;11.7454,2.5123,0;.0014,-1.9976,0;1.7334,3.0126,0;10.788,-1.2881,0;1.2514,-4.2966,0;10.793,.444,0;1.2514,-2.5646,0;9.2854,-2.1497,0;5.4418,-3.7708,0;6.0742,-3.6599,0;14.8301,1.2949,0;14.4166,1.7876,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;14.2277,2.4901,0;13.7394,3.0803,0;12.7027,-.4869,0;6.9305,-2.5279,0;4.665,-3.4901,0;12.1484,.8252,0;14.9733,.4753,0;6.3759,-1.2159,0;4.1081,-2.179,0;8.608,-.2326,0;9.4755,.2648,0;8.7931,.4498,0;6.8972,-4.4648,0;7.7646,-3.9673,0;7.5796,-4.6498,0;14.9454,-1.461,0;15.8114,-.9609,0;15.6285,-1.6439,0;4.1306,-.2433,0;3.266,-.7458,0;3.447,-.0623,0;-.9986,-2.4976,0;-1.4986,-2.9976,0;-.9986,-3.4976,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;8.0382,-1.213,0;8.0352,-2.213,0;.0014,-3.4976,0;2.7514,-2.5646,0;11.2454,2.513,0;
Duplicates	CHEMBL5185510
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185510.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185510.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185510.sdf