CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194691 (2537327)

Formula C₃₄H₄₂N₂O₇

MW 590.72

InChIKey OLWLCFVUCPHNDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 18

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.74

logP 5.3889

PSA 133.33

MR 167.058

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.0636

PM7_Total_Energy_ev -7180.55002

PM7_Electronic_Energy_ev -78122.98862

PM7_Dipole_Debye 11.33954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 563.04

PM7_COSMO_Volue_cubic_ang 763.3

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 2.9395631556213746

OPENEYE_Name (~{E})-~{N}-[(2~{E},6~{E},8~{E})-11-[4-[(2~{R})-2-[(3~{R},4~{S})-4,8-dihydroxy-7-methyl-1-oxo-isochroman-3-yl]propyl]oxazol-2-yl]dodeca-2,6,8,11-tetraenyl]-4-hydroxy-~{N},3-dimethyl-but-2-enamide

SMILES c1cc(c(c2c1C(C(OC2=O)C(C)Cc3coc(n3)C(=C)CC=CC=CCCC=CCN(C(=O)C=C(C)CO)C)O)O)C

Canonical_SMILES OC/C(=C/C(=O)N(C/C=C/CC/C=C/C=C/CC(=C)c1occ(n1)C[C@H]([C@H]1OC(=O)c2c([C@@H]1O)ccc(c2O)C)C)C)/C

InChI 1/C34H42N2O7/c1-22(20-37)18-28(38)36(5)17-13-11-9-7-6-8-10-12-14-24(3)33-35-26(21-42-33)19-25(4)32-31(40)27-16-15-23(2)30(39)29(27)34(41)43-32/h6,8,10-13,15-16,18,21,25,31-32,37,39-40H,3,7,9,14,17,19-20H2,1-2,4-5H3

InChI_3D 1S/C34H42N2O7/c1-22(20-37)18-28(38)36(5)17-13-11-9-7-6-8-10-12-14-24(3)33-35-26(21-42-33)19-25(4)32-31(40)27-16-15-23(2)30(39)29(27)34(41)43-32/h6,8,10-13,15-16,18,21,25,31-32,37,39-40H,3,7,9,14,17,19-20H2,1-2,4-5H3/b8-6+,12-10+,13-11+,22-18+/t25-,31+,32-/m1/s1

AuxInfo 1/0/N:25,24,11,26,27,16,30,13,31,12,17,15,18,29,2,1,32,14,28,33,3,20,6,19,34,8,5,21,4,7,22,23,9,10,35,36,43,38,41,42,37,39,40/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s2;s4d6;d3;;s4;;;s12;;w12;w13;;w17;s9d11;w14;s14;s5;s22;s6;s20;;;s8;s15s19;s16;s17s30;s18;s20;s23s26s28;s8d9;s21s27s32;d10;d21;s3s9;s10s23;s7;s22;s33;s1;s2;s3;s11;s11;s12;s13;s14;s15;s16;s17;s18;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s41;s42;s43;/rC:-3.3616,-4.5466,0;-3.2982,-5.5452,0;-.3065,.9519,0;-1.6287,-4.4304,0;-2.5328,-3.987,0;-2.3959,-5.9892,0;-1.5567,-5.4348,0;;1.3131,.9519,0;-.7923,-3.8748,0;3.0068,.5895,0;1.9407,3.8855,0;2.1499,4.8634,0;5.0989,10.3682,0;2.683,3.2154,0;3.1014,5.1711,0;3.729,8.1048,0;2.9868,8.7749,0;2.2646,1.2597,0;6.0504,10.676,0;4.3567,11.0384,0;-2.6005,-2.9878,0;-1.7666,-2.4247,0;-2.3326,-6.9872,0;6.7926,10.0059,0;-1.986,-1.0276,0;2.6629,11.4007,0;-.5889,-.8082,0;2.4738,2.2375,0;3.3106,6.149,0;3.5198,7.1269,0;3.196,9.7527,0;6.2596,11.6539,0;-1.1777,-1.6165,0;1.0014,0,0;3.4052,10.7306,0;.1049,-4.3165,0;4.5659,12.0162,0;.5007,1.5426,0;-.8625,-2.8682,0;-.6596,-5.8767,0;-3.3118,-1.3889,0;6.4688,12.6317,0;-3.8103,-4.326,0;-3.7141,-5.8227,0;-.7821,1.1062,0;3.4826,.7434,0;2.9022,.1006,0;1.465,3.7316,0;1.7788,5.1984,0;4.9943,9.8793,0;3.1587,3.3693,0;3.4725,4.8361,0;4.2048,8.2586,0;2.511,8.621,0;-3.0858,-3.1082,0;-2.1138,-2.0649,0;-1.8336,-6.9556,0;-2.8316,-7.0189,0;-2.301,-7.4862,0;6.4576,9.6348,0;7.1277,10.377,0;7.1638,9.6708,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;2.998,11.7719,0;2.3279,11.0296,0;2.2918,11.7358,0;-.1847,-1.1027,0;-.993,-.5138,0;1.9848,2.3421,0;2.9627,2.1329,0;3.7996,6.0444,0;2.8217,6.2536,0;3.0309,7.2315,0;4.0088,7.0223,0;3.6849,9.6481,0;2.7071,9.8573,0;6.7485,11.5493,0;5.7707,11.7585,0;-.7736,-1.9109,0;-.6267,-6.3756,0;-3.809,-1.3364,0;6.9445,12.7856,0;

Duplicates CHEMBL5194691

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194691.sdf

Formula	C₃₄H₄₂N₂O₇
MW	590.72
InChIKey	OLWLCFVUCPHNDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	18
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.74
logP	5.3889
PSA	133.33
MR	167.058
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.0636
PM7_Total_Energy_ev	-7180.55002
PM7_Electronic_Energy_ev	-78122.98862
PM7_Dipole_Debye	11.33954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	563.04
PM7_COSMO_Volue_cubic_ang	763.3
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	2.9395631556213746
OPENEYE_Name	(~{E})-~{N}-[(2~{E},6~{E},8~{E})-11-[4-[(2~{R})-2-[(3~{R},4~{S})-4,8-dihydroxy-7-methyl-1-oxo-isochroman-3-yl]propyl]oxazol-2-yl]dodeca-2,6,8,11-tetraenyl]-4-hydroxy-~{N},3-dimethyl-but-2-enamide
SMILES	c1cc(c(c2c1C(C(OC2=O)C(C)Cc3coc(n3)C(=C)CC=CC=CCCC=CCN(C(=O)C=C(C)CO)C)O)O)C
Canonical_SMILES	OC/C(=C/C(=O)N(C/C=C/CC/C=C/C=C/CC(=C)c1occ(n1)C[C@H]([C@H]1OC(=O)c2c([C@@H]1O)ccc(c2O)C)C)C)/C
InChI	1/C34H42N2O7/c1-22(20-37)18-28(38)36(5)17-13-11-9-7-6-8-10-12-14-24(3)33-35-26(21-42-33)19-25(4)32-31(40)27-16-15-23(2)30(39)29(27)34(41)43-32/h6,8,10-13,15-16,18,21,25,31-32,37,39-40H,3,7,9,14,17,19-20H2,1-2,4-5H3
InChI_3D	1S/C34H42N2O7/c1-22(20-37)18-28(38)36(5)17-13-11-9-7-6-8-10-12-14-24(3)33-35-26(21-42-33)19-25(4)32-31(40)27-16-15-23(2)30(39)29(27)34(41)43-32/h6,8,10-13,15-16,18,21,25,31-32,37,39-40H,3,7,9,14,17,19-20H2,1-2,4-5H3/b8-6+,12-10+,13-11+,22-18+/t25-,31+,32-/m1/s1
AuxInfo	1/0/N:25,24,11,26,27,16,30,13,31,12,17,15,18,29,2,1,32,14,28,33,3,20,6,19,34,8,5,21,4,7,22,23,9,10,35,36,43,38,41,42,37,39,40/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s2;s4d6;d3;;s4;;;s12;;w12;w13;;w17;s9d11;w14;s14;s5;s22;s6;s20;;;s8;s15s19;s16;s17s30;s18;s20;s23s26s28;s8d9;s21s27s32;d10;d21;s3s9;s10s23;s7;s22;s33;s1;s2;s3;s11;s11;s12;s13;s14;s15;s16;s17;s18;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s41;s42;s43;/rC:-3.3616,-4.5466,0;-3.2982,-5.5452,0;-.3065,.9519,0;-1.6287,-4.4304,0;-2.5328,-3.987,0;-2.3959,-5.9892,0;-1.5567,-5.4348,0;;1.3131,.9519,0;-.7923,-3.8748,0;3.0068,.5895,0;1.9407,3.8855,0;2.1499,4.8634,0;5.0989,10.3682,0;2.683,3.2154,0;3.1014,5.1711,0;3.729,8.1048,0;2.9868,8.7749,0;2.2646,1.2597,0;6.0504,10.676,0;4.3567,11.0384,0;-2.6005,-2.9878,0;-1.7666,-2.4247,0;-2.3326,-6.9872,0;6.7926,10.0059,0;-1.986,-1.0276,0;2.6629,11.4007,0;-.5889,-.8082,0;2.4738,2.2375,0;3.3106,6.149,0;3.5198,7.1269,0;3.196,9.7527,0;6.2596,11.6539,0;-1.1777,-1.6165,0;1.0014,0,0;3.4052,10.7306,0;.1049,-4.3165,0;4.5659,12.0162,0;.5007,1.5426,0;-.8625,-2.8682,0;-.6596,-5.8767,0;-3.3118,-1.3889,0;6.4688,12.6317,0;-3.8103,-4.326,0;-3.7141,-5.8227,0;-.7821,1.1062,0;3.4826,.7434,0;2.9022,.1006,0;1.465,3.7316,0;1.7788,5.1984,0;4.9943,9.8793,0;3.1587,3.3693,0;3.4725,4.8361,0;4.2048,8.2586,0;2.511,8.621,0;-3.0858,-3.1082,0;-2.1138,-2.0649,0;-1.8336,-6.9556,0;-2.8316,-7.0189,0;-2.301,-7.4862,0;6.4576,9.6348,0;7.1277,10.377,0;7.1638,9.6708,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;2.998,11.7719,0;2.3279,11.0296,0;2.2918,11.7358,0;-.1847,-1.1027,0;-.993,-.5138,0;1.9848,2.3421,0;2.9627,2.1329,0;3.7996,6.0444,0;2.8217,6.2536,0;3.0309,7.2315,0;4.0088,7.0223,0;3.6849,9.6481,0;2.7071,9.8573,0;6.7485,11.5493,0;5.7707,11.7585,0;-.7736,-1.9109,0;-.6267,-6.3756,0;-3.809,-1.3364,0;6.9445,12.7856,0;
Duplicates	CHEMBL5194691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194691.sdf