CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189985 (2532138)

Formula C₃₇H₄₂O₈

MW 614.73

InChIKey VVROITPOWNOLCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.85

logP 7.8796

PSA 130.36

MR 174.423

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.59516

PM7_Total_Energy_ev -7472.89743

PM7_Electronic_Energy_ev -84635.19307

PM7_Dipole_Debye 9.13456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 572.61

PM7_COSMO_Volue_cubic_ang 784.7

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.91647761732852

OPENEYE_Name (3~{S},4~{S})-3-[2-(2,5-dihydroxyphenyl)-2-oxo-ethyl]-3'-[(3~{E})-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-3-(4-methylpent-3-enyl)spiro[chromane-4,5'-furan]-2,2'-dione

SMILES c1cc(cc2c1OC(=O)C(C23C=C(C(=O)O3)CCC=C(C)CCC=C(C)C)(CC(=O)c4cc(ccc4O)O)CCC=C(C)C)O

Canonical_SMILES C/C(=CCCC1=C[C@@]2(OC1=O)[C@](CCC=C(C)C)(CC(=O)c1cc(O)ccc1O)C(=O)Oc1c2cc(O)cc1)/CCC=C(C)C

InChI 1/C37H42O8/c1-23(2)9-6-11-25(5)12-7-13-26-21-37(45-34(26)42)30-20-28(39)15-17-33(30)44-35(43)36(37,18-8-10-24(3)4)22-32(41)29-19-27(38)14-16-31(29)40/h9-10,12,14-17,19-21,38-40H,6-8,11,13,18,22H2,1-5H3

InChI_3D 1S/C37H42O8/c1-23(2)9-6-11-25(5)12-7-13-26-21-37(45-34(26)42)30-20-28(39)15-17-33(30)44-35(43)36(37,18-8-10-24(3)4)22-32(41)29-19-27(38)14-16-31(29)40/h9-10,12,14-17,19-21,38-40H,6-8,11,13,18,22H2,1-5H3/b25-12+/t36-,37+/m1/s1

AuxInfo 1/0/N:26,27,28,29,30,33,32,34,17,18,36,19,31,3,2,4,1,37,5,6,13,35,21,22,23,14,10,11,7,8,12,20,9,15,16,25,24,43,44,45,40,38,39,41,42/E:(1,2)(3,4)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s1d8;s3d5;s2d6;s4d7;;d13;s14;;;;;s7;d17;d18;w19;s8s13;s16s24;s21;s21;s22;s22;s23;s14;s19s31;s17;s18;s20s25;s23s33;s25s34;d15;d16;d20;s9s16;s15s24;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s43;s44;s45;/rC:.8635,-.5043,0;;8.1518,4.1853,0;7.8014,3.2431,0;6.5256,4.7901,0;.8736,1.5067,0;6.1752,3.8479,0;1.7426,.9968,0;1.7367,-.0102,0;7.5121,4.954,0;.0051,1.0055,0;6.8113,3.0697,0;3.4296,2.0899,0;3.1232,3.0475,0;2.1176,3.052,0;3.4768,-.0204,0;1.9562,7.3137,0;6.4328,.4424,0;5.341,6.0714,0;4.4489,3.5613,0;1.5536,8.2291,0;6.7675,-.4999,0;4.9383,6.9868,0;2.6136,1.5024,0;3.4826,.9866,0;.5595,8.3381,0;2.145,9.0354,0;6.1187,-1.2609,0;7.7509,-.6813,0;5.5297,7.7931,0;4.1582,4.4587,0;4.7496,5.265,0;2.9502,7.2047,0;5.4494,.6238,0;4.0975,2.625,0;3.9443,7.0958,0;4.466,.8052,0;1.5334,3.8636,0;4.3392,-.5266,0;3.8137,4.3337,0;2.6011,-.516,0;1.8028,2.0971,0;7.8607,5.8912,0;-.8596,1.5078,0;6.4627,2.1324,0;.8601,-1.0043,0;-.4343,-.2478,0;8.6447,4.2693,0;8.1212,2.8588,0;6.2075,5.1758,0;.8754,2.0067,0;3.9044,1.9333,0;1.6605,6.9105,0;6.7572,.8229,0;5.838,6.0169,0;.505,7.841,0;.614,8.8351,0;.0625,8.3925,0;1.7418,9.3312,0;2.5481,8.7397,0;2.4407,9.4386,0;5.7382,-.9365,0;6.4991,-1.5853,0;5.7943,-1.6414,0;7.6602,-1.173,0;7.8416,-.1896,0;8.2426,-.772,0;5.9329,7.4974,0;5.1265,8.0888,0;5.8254,8.1963,0;4.5613,4.163,0;3.755,4.7544,0;5.1527,4.9693,0;4.3464,5.5607,0;2.8957,6.7077,0;3.0047,7.7018,0;5.5401,1.1155,0;5.3587,.1321,0;4.5656,2.4493,0;3.6294,2.8007,0;3.9988,7.5928,0;3.8898,6.5987,0;4.5567,1.2969,0;4.3753,.3135,0;8.3537,5.9746,0;-1.2933,1.2589,0;6.7814,1.7471,0;

Duplicates CHEMBL5189985

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189985.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189985.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189985.sdf

Formula	C₃₇H₄₂O₈
MW	614.73
InChIKey	VVROITPOWNOLCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.85
logP	7.8796
PSA	130.36
MR	174.423
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.59516
PM7_Total_Energy_ev	-7472.89743
PM7_Electronic_Energy_ev	-84635.19307
PM7_Dipole_Debye	9.13456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	572.61
PM7_COSMO_Volue_cubic_ang	784.7
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.91647761732852
OPENEYE_Name	(3~{S},4~{S})-3-[2-(2,5-dihydroxyphenyl)-2-oxo-ethyl]-3'-[(3~{E})-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-3-(4-methylpent-3-enyl)spiro[chromane-4,5'-furan]-2,2'-dione
SMILES	c1cc(cc2c1OC(=O)C(C23C=C(C(=O)O3)CCC=C(C)CCC=C(C)C)(CC(=O)c4cc(ccc4O)O)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCCC1=C[C@@]2(OC1=O)[C@](CCC=C(C)C)(CC(=O)c1cc(O)ccc1O)C(=O)Oc1c2cc(O)cc1)/CCC=C(C)C
InChI	1/C37H42O8/c1-23(2)9-6-11-25(5)12-7-13-26-21-37(45-34(26)42)30-20-28(39)15-17-33(30)44-35(43)36(37,18-8-10-24(3)4)22-32(41)29-19-27(38)14-16-31(29)40/h9-10,12,14-17,19-21,38-40H,6-8,11,13,18,22H2,1-5H3
InChI_3D	1S/C37H42O8/c1-23(2)9-6-11-25(5)12-7-13-26-21-37(45-34(26)42)30-20-28(39)15-17-33(30)44-35(43)36(37,18-8-10-24(3)4)22-32(41)29-19-27(38)14-16-31(29)40/h9-10,12,14-17,19-21,38-40H,6-8,11,13,18,22H2,1-5H3/b25-12+/t36-,37+/m1/s1
AuxInfo	1/0/N:26,27,28,29,30,33,32,34,17,18,36,19,31,3,2,4,1,37,5,6,13,35,21,22,23,14,10,11,7,8,12,20,9,15,16,25,24,43,44,45,40,38,39,41,42/E:(1,2)(3,4)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s1d8;s3d5;s2d6;s4d7;;d13;s14;;;;;s7;d17;d18;w19;s8s13;s16s24;s21;s21;s22;s22;s23;s14;s19s31;s17;s18;s20s25;s23s33;s25s34;d15;d16;d20;s9s16;s15s24;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s43;s44;s45;/rC:.8635,-.5043,0;;8.1518,4.1853,0;7.8014,3.2431,0;6.5256,4.7901,0;.8736,1.5067,0;6.1752,3.8479,0;1.7426,.9968,0;1.7367,-.0102,0;7.5121,4.954,0;.0051,1.0055,0;6.8113,3.0697,0;3.4296,2.0899,0;3.1232,3.0475,0;2.1176,3.052,0;3.4768,-.0204,0;1.9562,7.3137,0;6.4328,.4424,0;5.341,6.0714,0;4.4489,3.5613,0;1.5536,8.2291,0;6.7675,-.4999,0;4.9383,6.9868,0;2.6136,1.5024,0;3.4826,.9866,0;.5595,8.3381,0;2.145,9.0354,0;6.1187,-1.2609,0;7.7509,-.6813,0;5.5297,7.7931,0;4.1582,4.4587,0;4.7496,5.265,0;2.9502,7.2047,0;5.4494,.6238,0;4.0975,2.625,0;3.9443,7.0958,0;4.466,.8052,0;1.5334,3.8636,0;4.3392,-.5266,0;3.8137,4.3337,0;2.6011,-.516,0;1.8028,2.0971,0;7.8607,5.8912,0;-.8596,1.5078,0;6.4627,2.1324,0;.8601,-1.0043,0;-.4343,-.2478,0;8.6447,4.2693,0;8.1212,2.8588,0;6.2075,5.1758,0;.8754,2.0067,0;3.9044,1.9333,0;1.6605,6.9105,0;6.7572,.8229,0;5.838,6.0169,0;.505,7.841,0;.614,8.8351,0;.0625,8.3925,0;1.7418,9.3312,0;2.5481,8.7397,0;2.4407,9.4386,0;5.7382,-.9365,0;6.4991,-1.5853,0;5.7943,-1.6414,0;7.6602,-1.173,0;7.8416,-.1896,0;8.2426,-.772,0;5.9329,7.4974,0;5.1265,8.0888,0;5.8254,8.1963,0;4.5613,4.163,0;3.755,4.7544,0;5.1527,4.9693,0;4.3464,5.5607,0;2.8957,6.7077,0;3.0047,7.7018,0;5.5401,1.1155,0;5.3587,.1321,0;4.5656,2.4493,0;3.6294,2.8007,0;3.9988,7.5928,0;3.8898,6.5987,0;4.5567,1.2969,0;4.3753,.3135,0;8.3537,5.9746,0;-1.2933,1.2589,0;6.7814,1.7471,0;
Duplicates	CHEMBL5189985
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189985.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189985.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189985.sdf