CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186949 (101419)

Formula C₃₉H₃₆O₈

MW 632.71

InChIKey RQIKMRKKKIMUNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 3.96

logP 8.5586

PSA 151.59

MR 182.931

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.94906

PM7_Total_Energy_ev -7637.40902

PM7_Electronic_Energy_ev -85571.33602

PM7_Dipole_Debye 5.54959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 543.12

PM7_COSMO_Volue_cubic_ang 757.49

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 2.9704857650096836

OPENEYE_Name [(1~{S},2~{R},6~{R})-2-[2,6-dihydroxy-4-(6-hydroxybenzofuran-2-yl)phenyl]-6-(4-hydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone

SMILES c1cc(cc2c1cc(o2)c3cc(c(c(c3)O)C4C=C(CC(C4C(=O)c5ccc(c(c5O)CC=C(C)C)O)c6ccc(cc6)O)C)O)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C

InChI 1/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3

InChI_3D 1S/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3/t29-,30+,36-/m0/s1

AuxInfo 1/0/N:37,38,36,29,3,4,1,7,8,5,39,2,6,32,27,10,11,9,12,31,28,16,13,14,20,21,18,15,34,33,22,23,24,26,19,35,17,25,30,42,43,44,45,46,47,40,41/E:(1,2)(5,6)(8,9)(16,17)(32,33)(43,44)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;;;s1s9;d10s11;s2;s3d4;;;s12d13;s7d8;s5d12;s6d18;s10d17;d11s17;d15s18;d9s14;;d27;;s15;d29;s28;s17s27;s16s32;s30s33s34;s28;s31;s31;s18s29;d30;s19s26;s20;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s29;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;s43;s44;s45;s46;s47;/rC:.868,-.4978,0;9.6261,3.2142,0;11.5497,-1.4159,0;12.1566,.2095,0;;10.1299,4.0781,0;12.4914,-1.7675,0;13.0983,-.1421,0;2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;8.621,3.2216,0;11.3871,-.4292,0;6.291,.5026,0;8.6336,4.9565,0;1.736,1.0058,0;13.2705,-1.1324,0;0,1.0058,0;9.6388,4.9492,0;5.7871,-.3672,0;5.7947,1.3767,0;8.1196,4.0927,0;3.2858,.5023,0;7.8601,-.4938,0;8.624,-1.1392,0;7.6514,6.6987,0;8.1172,2.3577,0;8.1603,7.5596,0;9.5669,-.8059,0;8.0409,.495,0;9.7476,.1829,0;8.9856,.8384,0;8.4442,-2.1229,0;7.6692,8.4307,0;9.1602,7.5493,0;8.1425,5.8276,0;7.1172,2.3621,0;2.6938,1.3169,0;14.2073,-1.4822,0;-.8675,1.5032,0;10.1463,5.8108,0;6.2847,-1.2347,0;6.296,2.242,0;7.1196,4.1,0;.8677,-.9978,0;9.8736,2.7798,0;11.1636,-1.7336,0;12.0732,.7025,0;-.4327,-.2506,0;10.6299,4.0744,0;12.5727,-2.2609,0;13.483,.1772,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;.868,2.0138,0;7.3895,-.6625,0;7.1514,6.7038,0;10.0668,-.8095,0;9.6496,-1.299,0;7.9553,.9876,0;10.0021,.6134,0;9.3713,1.1566,0;8.936,-2.2129,0;7.9523,-2.033,0;8.3542,-2.6148,0;8.1047,8.6762,0;7.4236,8.8662,0;7.2336,8.1851,0;9.1653,8.0493,0;9.1551,7.0494,0;9.6602,7.5442,0;7.707,5.5821,0;8.5781,6.0732,0;14.2901,-1.9753,0;-1.2998,1.252,0;9.9001,6.246,0;6.0334,-1.667,0;6.0466,2.6754,0;6.8728,4.5349,0;

Duplicates ChEBI186949

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186949.sdf

Formula	C₃₉H₃₆O₈
MW	632.71
InChIKey	RQIKMRKKKIMUNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	3.96
logP	8.5586
PSA	151.59
MR	182.931
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.94906
PM7_Total_Energy_ev	-7637.40902
PM7_Electronic_Energy_ev	-85571.33602
PM7_Dipole_Debye	5.54959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	543.12
PM7_COSMO_Volue_cubic_ang	757.49
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	2.9704857650096836
OPENEYE_Name	[(1~{S},2~{R},6~{R})-2-[2,6-dihydroxy-4-(6-hydroxybenzofuran-2-yl)phenyl]-6-(4-hydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
SMILES	c1cc(cc2c1cc(o2)c3cc(c(c(c3)O)C4C=C(CC(C4C(=O)c5ccc(c(c5O)CC=C(C)C)O)c6ccc(cc6)O)C)O)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C
InChI	1/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3
InChI_3D	1S/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3/t29-,30+,36-/m0/s1
AuxInfo	1/0/N:37,38,36,29,3,4,1,7,8,5,39,2,6,32,27,10,11,9,12,31,28,16,13,14,20,21,18,15,34,33,22,23,24,26,19,35,17,25,30,42,43,44,45,46,47,40,41/E:(1,2)(5,6)(8,9)(16,17)(32,33)(43,44)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;;;s1s9;d10s11;s2;s3d4;;;s12d13;s7d8;s5d12;s6d18;s10d17;d11s17;d15s18;d9s14;;d27;;s15;d29;s28;s17s27;s16s32;s30s33s34;s28;s31;s31;s18s29;d30;s19s26;s20;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s29;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;s43;s44;s45;s46;s47;/rC:.868,-.4978,0;9.6261,3.2142,0;11.5497,-1.4159,0;12.1566,.2095,0;;10.1299,4.0781,0;12.4914,-1.7675,0;13.0983,-.1421,0;2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;8.621,3.2216,0;11.3871,-.4292,0;6.291,.5026,0;8.6336,4.9565,0;1.736,1.0058,0;13.2705,-1.1324,0;0,1.0058,0;9.6388,4.9492,0;5.7871,-.3672,0;5.7947,1.3767,0;8.1196,4.0927,0;3.2858,.5023,0;7.8601,-.4938,0;8.624,-1.1392,0;7.6514,6.6987,0;8.1172,2.3577,0;8.1603,7.5596,0;9.5669,-.8059,0;8.0409,.495,0;9.7476,.1829,0;8.9856,.8384,0;8.4442,-2.1229,0;7.6692,8.4307,0;9.1602,7.5493,0;8.1425,5.8276,0;7.1172,2.3621,0;2.6938,1.3169,0;14.2073,-1.4822,0;-.8675,1.5032,0;10.1463,5.8108,0;6.2847,-1.2347,0;6.296,2.242,0;7.1196,4.1,0;.8677,-.9978,0;9.8736,2.7798,0;11.1636,-1.7336,0;12.0732,.7025,0;-.4327,-.2506,0;10.6299,4.0744,0;12.5727,-2.2609,0;13.483,.1772,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;.868,2.0138,0;7.3895,-.6625,0;7.1514,6.7038,0;10.0668,-.8095,0;9.6496,-1.299,0;7.9553,.9876,0;10.0021,.6134,0;9.3713,1.1566,0;8.936,-2.2129,0;7.9523,-2.033,0;8.3542,-2.6148,0;8.1047,8.6762,0;7.4236,8.8662,0;7.2336,8.1851,0;9.1653,8.0493,0;9.1551,7.0494,0;9.6602,7.5442,0;7.707,5.5821,0;8.5781,6.0732,0;14.2901,-1.9753,0;-1.2998,1.252,0;9.9001,6.246,0;6.0334,-1.667,0;6.0466,2.6754,0;6.8728,4.5349,0;
Duplicates	ChEBI186949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186949.sdf