CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187554_s0 (101969)

Formula C₄₂H₃₈O₁₂

MW 734.76

InChIKey YOTQIACVMONCAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.81

logP 7.2053

PSA 181.44

MR 202.369

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.78353

PM7_Total_Energy_ev -9210.85982

PM7_Electronic_Energy_ev -99851.35215

PM7_Dipole_Debye 2.6014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 690.06

PM7_COSMO_Volue_cubic_ang 864.78

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 3.0906489361702127

OPENEYE_Name (2~{Z},4~{E})-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-[(2~{S},3~{S})-2-(4-hydroxy-3-methoxy-phenyl)-4-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]-5-[(~{E})-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-2,3-dihydrofuran-3-yl]penta-2,4-dien-1-one

SMILES c1cc(c(cc1C=CC2=C(C(C(O2)c3ccc(c(c3)OC)O)C(=O)C=C(C=Cc4ccc(c(c4)OC)O)O)C(=O)C=Cc5ccc(c(c5)OC)O)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@H]1OC(=C([C@@H]1C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)O)C(=O)/C=C/c1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O

InChI 1/C42H38O12/c1-50-36-19-24(6-13-29(36)44)5-12-28(43)23-34(49)41-40(33(48)16-9-25-7-14-30(45)37(20-25)51-2)35(18-10-26-8-15-31(46)38(21-26)52-3)54-42(41)27-11-17-32(47)39(22-27)53-4/h5-23,41-47H,1-4H3

InChI_3D 1S/C42H38O12/c1-50-36-19-24(6-13-29(36)44)5-12-28(43)23-34(49)41-40(33(48)16-9-25-7-14-30(45)37(20-25)51-2)35(18-10-26-8-15-31(46)38(21-26)52-3)54-42(41)27-11-17-32(47)39(22-27)53-4/h5-23,41-47H,1-4H3/b12-5+,16-9+,18-10+,28-23-/t41-,42+/m0/s1

AuxInfo 1/0/N:41,40,39,42,29,3,2,1,28,27,4,32,7,6,5,31,8,30,11,10,9,12,33,15,14,13,16,35,19,18,17,20,34,36,26,23,22,21,24,25,38,37,50,48,47,46,49,43,44,53,52,51,54,45/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;;;s1d9;s2d10;s3d11;s4d12;s5;s6;s7;s8;s9d17;s10d18;s11d19;s12d20;;d25;s13;s14;s15;s26w27;w28;w29;;s25s31;s32w33;s33;s16;s25s36s37;;;;;d34;d36;s26s37;s17;s18;s19;s20;s35;s21s39;s22s40;s23s41;s24s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s28;s29;s30;s31;s32;s33;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s46;s47;s48;s49;s50;/rC:-2.6269,3.5249,0;.6276,-3.5519,0;4.1881,-4.2262,0;3.1899,2.4668,0;-3.5768,3.8377,0;1.0372,-4.4643,0;4.4915,-5.1791,0;3.6946,3.3301,0;-3.1649,1.8753,0;-.9573,-4.258,0;5.84,-3.6951,0;1.6895,3.3382,0;-2.4172,2.5471,0;-.3666,-3.4446,0;4.8574,-3.4831,0;2.1899,2.4664,0;-4.3245,3.1658,0;.4464,-5.2776,0;5.4741,-5.3911,0;3.1942,4.2019,0;-4.1223,2.1812,0;-.5538,-5.1785,0;6.1533,-4.6502,0;2.1891,4.2104,0;;-.3065,.9518,0;-1.466,2.2385,0;-.7722,-2.5306,0;4.5499,-2.5316,0;-1.2577,1.2604,0;-.1833,-1.7223,0;3.5721,-2.3221,0;2.2868,-1.161,0;-.5888,-.8082,0;3.2646,-1.3705,0;1.9793,-.2095,0;1.3133,.9518,0;1.0015,0,0;-5.8169,1.8229,0;-.7346,-6.9011,0;7.4369,-5.8131,0;.6913,5.0802,0;-1.5832,-.7024,0;2.6496,.5326,0;.5008,1.5426,0;-5.2743,3.4787,0;.856,-6.1899,0;5.7774,-6.344,0;3.699,5.0652,0;3.9349,-.6285,0;-4.8662,1.5129,0;-1.1415,-5.9876,0;7.1308,-4.8611,0;1.6913,5.0777,0;-2.255,3.8591,0;.9215,-3.1474,0;3.6994,-4.1207,0;3.4389,2.0332,0;-3.6795,4.327,0;1.5345,-4.5157,0;4.1552,-5.5491,0;4.1946,3.3281,0;-3.06,1.3864,0;-1.4545,-4.2043,0;6.1746,-3.3236,0;1.1895,3.338,0;-1.0946,2.5732,0;-1.2693,-2.4777,0;4.8851,-2.1605,0;-1.6291,.9257,0;.3139,-1.7752,0;3.2369,-2.6931,0;1.9516,-1.5321,0;1.7697,.7476,0;.9488,-.4972,0;-5.6619,2.2983,0;-5.9719,1.3475,0;-6.2923,1.9779,0;-.2779,-6.6977,0;-1.1914,-7.1046,0;-.5312,-7.3579,0;6.9609,-5.9661,0;7.9129,-5.66,0;7.59,-6.2891,0;.6901,4.5802,0;.6926,5.5802,0;.1913,5.0814,0;-5.3763,3.9681,0;1.3534,-6.2406,0;5.4406,-6.7135,0;3.4513,5.4996,0;3.7812,-.1527,0;

Duplicates ChEBI187554_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187554_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187554_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187554_s0.sdf

Formula	C₄₂H₃₈O₁₂
MW	734.76
InChIKey	YOTQIACVMONCAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.81
logP	7.2053
PSA	181.44
MR	202.369
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.78353
PM7_Total_Energy_ev	-9210.85982
PM7_Electronic_Energy_ev	-99851.35215
PM7_Dipole_Debye	2.6014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	690.06
PM7_COSMO_Volue_cubic_ang	864.78
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	3.0906489361702127
OPENEYE_Name	(2~{Z},4~{E})-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-[(2~{S},3~{S})-2-(4-hydroxy-3-methoxy-phenyl)-4-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]-5-[(~{E})-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-2,3-dihydrofuran-3-yl]penta-2,4-dien-1-one
SMILES	c1cc(c(cc1C=CC2=C(C(C(O2)c3ccc(c(c3)OC)O)C(=O)C=C(C=Cc4ccc(c(c4)OC)O)O)C(=O)C=Cc5ccc(c(c5)OC)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@H]1OC(=C([C@@H]1C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)O)C(=O)/C=C/c1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O
InChI	1/C42H38O12/c1-50-36-19-24(6-13-29(36)44)5-12-28(43)23-34(49)41-40(33(48)16-9-25-7-14-30(45)37(20-25)51-2)35(18-10-26-8-15-31(46)38(21-26)52-3)54-42(41)27-11-17-32(47)39(22-27)53-4/h5-23,41-47H,1-4H3
InChI_3D	1S/C42H38O12/c1-50-36-19-24(6-13-29(36)44)5-12-28(43)23-34(49)41-40(33(48)16-9-25-7-14-30(45)37(20-25)51-2)35(18-10-26-8-15-31(46)38(21-26)52-3)54-42(41)27-11-17-32(47)39(22-27)53-4/h5-23,41-47H,1-4H3/b12-5+,16-9+,18-10+,28-23-/t41-,42+/m0/s1
AuxInfo	1/0/N:41,40,39,42,29,3,2,1,28,27,4,32,7,6,5,31,8,30,11,10,9,12,33,15,14,13,16,35,19,18,17,20,34,36,26,23,22,21,24,25,38,37,50,48,47,46,49,43,44,53,52,51,54,45/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;;;s1d9;s2d10;s3d11;s4d12;s5;s6;s7;s8;s9d17;s10d18;s11d19;s12d20;;d25;s13;s14;s15;s26w27;w28;w29;;s25s31;s32w33;s33;s16;s25s36s37;;;;;d34;d36;s26s37;s17;s18;s19;s20;s35;s21s39;s22s40;s23s41;s24s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s28;s29;s30;s31;s32;s33;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s46;s47;s48;s49;s50;/rC:-2.6269,3.5249,0;.6276,-3.5519,0;4.1881,-4.2262,0;3.1899,2.4668,0;-3.5768,3.8377,0;1.0372,-4.4643,0;4.4915,-5.1791,0;3.6946,3.3301,0;-3.1649,1.8753,0;-.9573,-4.258,0;5.84,-3.6951,0;1.6895,3.3382,0;-2.4172,2.5471,0;-.3666,-3.4446,0;4.8574,-3.4831,0;2.1899,2.4664,0;-4.3245,3.1658,0;.4464,-5.2776,0;5.4741,-5.3911,0;3.1942,4.2019,0;-4.1223,2.1812,0;-.5538,-5.1785,0;6.1533,-4.6502,0;2.1891,4.2104,0;;-.3065,.9518,0;-1.466,2.2385,0;-.7722,-2.5306,0;4.5499,-2.5316,0;-1.2577,1.2604,0;-.1833,-1.7223,0;3.5721,-2.3221,0;2.2868,-1.161,0;-.5888,-.8082,0;3.2646,-1.3705,0;1.9793,-.2095,0;1.3133,.9518,0;1.0015,0,0;-5.8169,1.8229,0;-.7346,-6.9011,0;7.4369,-5.8131,0;.6913,5.0802,0;-1.5832,-.7024,0;2.6496,.5326,0;.5008,1.5426,0;-5.2743,3.4787,0;.856,-6.1899,0;5.7774,-6.344,0;3.699,5.0652,0;3.9349,-.6285,0;-4.8662,1.5129,0;-1.1415,-5.9876,0;7.1308,-4.8611,0;1.6913,5.0777,0;-2.255,3.8591,0;.9215,-3.1474,0;3.6994,-4.1207,0;3.4389,2.0332,0;-3.6795,4.327,0;1.5345,-4.5157,0;4.1552,-5.5491,0;4.1946,3.3281,0;-3.06,1.3864,0;-1.4545,-4.2043,0;6.1746,-3.3236,0;1.1895,3.338,0;-1.0946,2.5732,0;-1.2693,-2.4777,0;4.8851,-2.1605,0;-1.6291,.9257,0;.3139,-1.7752,0;3.2369,-2.6931,0;1.9516,-1.5321,0;1.7697,.7476,0;.9488,-.4972,0;-5.6619,2.2983,0;-5.9719,1.3475,0;-6.2923,1.9779,0;-.2779,-6.6977,0;-1.1914,-7.1046,0;-.5312,-7.3579,0;6.9609,-5.9661,0;7.9129,-5.66,0;7.59,-6.2891,0;.6901,4.5802,0;.6926,5.5802,0;.1913,5.0814,0;-5.3763,3.9681,0;1.3534,-6.2406,0;5.4406,-6.7135,0;3.4513,5.4996,0;3.7812,-.1527,0;
Duplicates	ChEBI187554_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187554_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187554_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187554_s0.sdf