CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8877 (3977)

Formula C₄₅H₃₈O₁₈

MW 866.78

InChIKey QZNRDKYJASOYMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 63

Number_Rings 9

Number_Bonds 109

Rotat_Bonds 20

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 18

HB_Donor 15

HB_Acceptor 15

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.93

logP 4.4439

PSA 331.14

MR 219.091

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -619.22873

PM7_Total_Energy_ev -11354.21554

PM7_Electronic_Energy_ev -139663.58933

PM7_Dipole_Debye 7.32483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 696.87

PM7_COSMO_Volue_cubic_ang 930.02

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 2.7742897860041817

OPENEYE_Name (2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-6,8-bis[(2~{R},3~{S},4~{S})-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]chromane-3,5,7-triol

SMILES c1cc(c(cc1C2C(Cc3c(c(c(c(c3O)C4c5ccc(cc5OC(C4O)c6cc(c(c(c6)O)O)O)O)O)C7c8ccc(cc8OC(C7O)c9cc(c(c(c9)O)O)O)O)O2)O)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)c1cc(O)c(c(c1)O)O

InChI 1/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2

InChI_3D 1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1

AuxInfo 1/0/N:1,6,5,3,2,4,7,10,11,8,9,13,12,37,14,18,17,26,25,16,15,19,27,28,31,32,29,30,43,23,22,39,38,21,20,33,36,35,34,45,44,40,42,41,24,50,49,51,52,55,56,53,54,61,57,60,59,58,63,62,47,46,48/E:(8,9)(10,11)(25,26)(27,28)(50,51)(52,53)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;;s1d7;s2;s3;d8s9;d10s11;;;;s12d15;s13d16;d19s20;s5d12;s6d13;s4;s7d27;s8;d9;s10;d11;s19d21;d20s21;d29s30;d31s32;s19;s15s20;s16s21;s14;s17;s18;s37s40;s38s41;s39s42;s22s41;s23s42;s24s40;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:.5298,-2.0356,0;.868,-.4978,0;7.9578,-.6586,0;-.334,-1.5317,0;;8.8234,-.1568,0;-.3402,-3.5369,0;4.8077,2.1103,0;3.179,2.7081,0;9.5747,-4.2647,0;8.2415,-5.3749,0;.868,1.5138,0;9.6988,-1.6663,0;.5311,-3.0357,0;1.736,-.0012,0;7.9528,-1.6586,0;3.8219,1.9422,0;8.5898,-4.4375,0;4.0272,-3.5667,0;3.7232,-1.8474,0;5.3595,-2.4537,0;1.7374,1.0057,0;8.8235,-2.1643,0;3.3811,-2.7945,0;0,1.0057,0;9.6939,-.6606,0;-1.2053,-2.0329,0;-1.2129,-3.038,0;5.1541,3.054,0;3.5253,3.6518,0;10.218,-5.0372,0;8.8847,-6.1474,0;5.0119,-3.392,0;4.7152,-1.6815,0;4.5146,3.8295,0;9.8762,-5.9824,0;3.6834,-4.5073,0;2.6026,-.5032,0;7.0842,-2.1572,0;2.0465,-3.9109,0;3.4774,1.0034,0;7.9499,-3.669,0;2.6926,-4.6833,0;3.4761,-.0036,0;7.079,-3.1635,0;2.6052,1.5109,0;8.826,-3.1684,0;2.3911,-2.9625,0;-.8675,1.5031,0;10.5589,-.1589,0;-2.0691,-1.529,0;-2.0797,-3.5366,0;6.1398,3.2221,0;2.8823,4.4176,0;11.2029,-4.8643,0;8.5363,-7.0848,0;5.6529,-4.1595,0;5.0627,-.7438,0;4.8591,4.7683,0;10.5161,-6.7509,0;1.1765,-5.5574,0;5.2002,.2965,0;6.475,-4.8059,0;.9632,-1.7863,0;.8677,-.9978,0;7.5252,-.4079,0;-.3325,-1.0317,0;-.4327,-.2506,0;8.8233,.3432,0;-.3396,-4.0369,0;5.1275,1.726,0;2.6865,2.6219,0;9.7469,-3.7953,0;7.7486,-5.4592,0;.8678,2.0138,0;10.1316,-1.9167,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;6.9148,-1.6868,0;1.7248,-4.2936,0;3.9696,.9156,0;7.6273,-4.0511,0;2.8638,-5.1531,0;3.6456,-.474,0;6.587,-3.0746,0;-1.2998,1.2518,0;10.558,.3411,0;-2.0668,-1.029,0;-2.5123,-3.286,0;6.4591,2.8373,0;3.0532,4.8875,0;11.3743,-4.3946,0;8.8552,-7.4699,0;5.4808,-4.629,0;5.5556,-.6598,0;5.3518,4.8538,0;11.0088,-6.6659,0;1.1762,-6.0574,0;5.3722,.7659,0;6.7951,-5.19,0;

Duplicates ChEBI8877

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8877.sdf

Formula	C₄₅H₃₈O₁₈
MW	866.78
InChIKey	QZNRDKYJASOYMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	63
Number_Rings	9
Number_Bonds	109
Rotat_Bonds	20
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	18
HB_Donor	15
HB_Acceptor	15
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.93
logP	4.4439
PSA	331.14
MR	219.091
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-619.22873
PM7_Total_Energy_ev	-11354.21554
PM7_Electronic_Energy_ev	-139663.58933
PM7_Dipole_Debye	7.32483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	696.87
PM7_COSMO_Volue_cubic_ang	930.02
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	2.7742897860041817
OPENEYE_Name	(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-6,8-bis[(2~{R},3~{S},4~{S})-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]chromane-3,5,7-triol
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(c(c3O)C4c5ccc(cc5OC(C4O)c6cc(c(c(c6)O)O)O)O)O)C7c8ccc(cc8OC(C7O)c9cc(c(c(c9)O)O)O)O)O2)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)c1cc(O)c(c(c1)O)O
InChI	1/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2
InChI_3D	1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1
AuxInfo	1/0/N:1,6,5,3,2,4,7,10,11,8,9,13,12,37,14,18,17,26,25,16,15,19,27,28,31,32,29,30,43,23,22,39,38,21,20,33,36,35,34,45,44,40,42,41,24,50,49,51,52,55,56,53,54,61,57,60,59,58,63,62,47,46,48/E:(8,9)(10,11)(25,26)(27,28)(50,51)(52,53)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;;s1d7;s2;s3;d8s9;d10s11;;;;s12d15;s13d16;d19s20;s5d12;s6d13;s4;s7d27;s8;d9;s10;d11;s19d21;d20s21;d29s30;d31s32;s19;s15s20;s16s21;s14;s17;s18;s37s40;s38s41;s39s42;s22s41;s23s42;s24s40;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:.5298,-2.0356,0;.868,-.4978,0;7.9578,-.6586,0;-.334,-1.5317,0;;8.8234,-.1568,0;-.3402,-3.5369,0;4.8077,2.1103,0;3.179,2.7081,0;9.5747,-4.2647,0;8.2415,-5.3749,0;.868,1.5138,0;9.6988,-1.6663,0;.5311,-3.0357,0;1.736,-.0012,0;7.9528,-1.6586,0;3.8219,1.9422,0;8.5898,-4.4375,0;4.0272,-3.5667,0;3.7232,-1.8474,0;5.3595,-2.4537,0;1.7374,1.0057,0;8.8235,-2.1643,0;3.3811,-2.7945,0;0,1.0057,0;9.6939,-.6606,0;-1.2053,-2.0329,0;-1.2129,-3.038,0;5.1541,3.054,0;3.5253,3.6518,0;10.218,-5.0372,0;8.8847,-6.1474,0;5.0119,-3.392,0;4.7152,-1.6815,0;4.5146,3.8295,0;9.8762,-5.9824,0;3.6834,-4.5073,0;2.6026,-.5032,0;7.0842,-2.1572,0;2.0465,-3.9109,0;3.4774,1.0034,0;7.9499,-3.669,0;2.6926,-4.6833,0;3.4761,-.0036,0;7.079,-3.1635,0;2.6052,1.5109,0;8.826,-3.1684,0;2.3911,-2.9625,0;-.8675,1.5031,0;10.5589,-.1589,0;-2.0691,-1.529,0;-2.0797,-3.5366,0;6.1398,3.2221,0;2.8823,4.4176,0;11.2029,-4.8643,0;8.5363,-7.0848,0;5.6529,-4.1595,0;5.0627,-.7438,0;4.8591,4.7683,0;10.5161,-6.7509,0;1.1765,-5.5574,0;5.2002,.2965,0;6.475,-4.8059,0;.9632,-1.7863,0;.8677,-.9978,0;7.5252,-.4079,0;-.3325,-1.0317,0;-.4327,-.2506,0;8.8233,.3432,0;-.3396,-4.0369,0;5.1275,1.726,0;2.6865,2.6219,0;9.7469,-3.7953,0;7.7486,-5.4592,0;.8678,2.0138,0;10.1316,-1.9167,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;6.9148,-1.6868,0;1.7248,-4.2936,0;3.9696,.9156,0;7.6273,-4.0511,0;2.8638,-5.1531,0;3.6456,-.474,0;6.587,-3.0746,0;-1.2998,1.2518,0;10.558,.3411,0;-2.0668,-1.029,0;-2.5123,-3.286,0;6.4591,2.8373,0;3.0532,4.8875,0;11.3743,-4.3946,0;8.8552,-7.4699,0;5.4808,-4.629,0;5.5556,-.6598,0;5.3518,4.8538,0;11.0088,-6.6659,0;1.1762,-6.0574,0;5.3722,.7659,0;6.7951,-5.19,0;
Duplicates	ChEBI8877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8877.sdf