CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191770_t1 (105524)

Formula C₃₄H₂₄O₉

MW 576.56

InChIKey VCHXQUDEFNRBAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 43

Number_Rings 8

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.63

logP 5.8472

PSA 153.73

MR 157.833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.32915

PM7_Total_Energy_ev -7155.67139

PM7_Electronic_Energy_ev -69646.80414

PM7_Dipole_Debye 3.4239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -1.543

PM7_COSMO_Area_square_ang 516.29

PM7_COSMO_Volue_cubic_ang 626.32

PM7_Electron_Affinity_ev 1.543

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.162

PM7_Global_Hardness_ev 3.581

PM7_Global_Softness_ev 0.27925160569673274

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -0.89525

PM7_Electrophilicity_ev 3.6659279530857303

OPENEYE_Name (1~{S},13~{R},21~{S})-3-(2,4-dihydroxyphenyl)-17,21-dihydroxy-7-(6-hydroxybenzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicosa-2,5,7,10,15(20),16,18-heptaen-9-one

SMILES c1cc(cc2c1cc(o2)c3cc-4oc(c5c(c4c(=O)c3)CC6(C(C5c7ccc(cc7O6)O)O)C)c8ccc(cc8O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)c1oc2cc(cc(=O)c2c2c1[C@@H]1c3ccc(cc3O[C@](C2)([C@H]1O)C)O)c1oc2c(c1)ccc(c2)O

InChI 1/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-13,31,33,35-38,40H,14H2,1H3

InChI_3D 1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-13,31,33,35-38,40H,14H2,1H3/t31-,33-,34+/m0/s1

AuxInfo 1/0/N:34,1,4,5,6,2,3,9,7,8,12,10,11,27,13,14,23,21,22,15,17,28,25,24,26,18,20,19,16,30,31,29,32,33,40,38,39,42,41,43,35,36,37/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;s1s7;s8d9;s2;;s3;s10d13;d8s16;s11d17;s4d10;s6d11;s5d12;s9s16;s12d15;d7s14;;d16s27;s15;s28d29;s17s30;s31;s27s32;s33;s18s26;s19s29;s20s33;s21;s22;s23;d24;s25;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s31;s32;s34;s34;s34;s38;s39;s40;s42;s43;/rC:.868,-.4978,0;5.0233,2.4428,0;4.4638,6.3986,0;;5.0233,1.4428,0;4.1217,7.3383,0;2.6938,-.3125,0;5.5357,1.3685,0;2.5357,1.3683,0;.868,1.5138,0;2.4942,6.7458,0;6.7585,1.4379,0;1.736,-.0012,0;5.0358,.5024,0;5.8953,2.9429,0;4.0357,2.2344,0;3.8211,5.6325,0;1.736,1.0058,0;5.0357,2.2345,0;2.8363,5.8061,0;0,1.0058,0;3.1369,7.5118,0;5.8865,.9378,0;3.5357,1.3683,0;6.7673,2.443,0;3.2858,.5023,0;2.5356,3.1003,0;3.5356,3.1004,0;5.8952,4.6929,0;5.0291,5.1929,0;4.1632,4.6928,0;3.5204,3.9267,0;2.5356,4.1003,0;1.5508,3.9266,0;2.6938,1.3169,0;6.7612,5.193,0;2.1935,5.04,0;-.8675,1.5032,0;2.7949,8.4515,0;5.8821,-.0622,0;4.0358,.5023,0;7.6348,2.9405,0;4.3865,3.4268,0;.8677,-.9978,0;4.5907,2.6935,0;4.9562,6.3118,0;-.4327,-.2506,0;4.5896,1.1941,0;4.4431,7.7213,0;2.8483,-.788,0;6.0357,1.3685,0;2.2858,.9353,0;.868,2.0138,0;2.0018,6.8326,0;7.19,1.1853,0;2.0356,3.1003,0;2.5357,2.6003,0;4.4846,4.3098,0;3.3494,3.4569,0;1.6376,3.4342,0;1.4639,4.419,0;1.0584,3.8398,0;-1.2998,1.252,0;2.3024,8.5383,0;6.3141,-.3141,0;7.6362,3.4405,0;4.8195,3.6768,0;

Duplicates ChEBI191770_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t1.sdf

Formula	C₃₄H₂₄O₉
MW	576.56
InChIKey	VCHXQUDEFNRBAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	43
Number_Rings	8
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.63
logP	5.8472
PSA	153.73
MR	157.833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.32915
PM7_Total_Energy_ev	-7155.67139
PM7_Electronic_Energy_ev	-69646.80414
PM7_Dipole_Debye	3.4239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-1.543
PM7_COSMO_Area_square_ang	516.29
PM7_COSMO_Volue_cubic_ang	626.32
PM7_Electron_Affinity_ev	1.543
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.162
PM7_Global_Hardness_ev	3.581
PM7_Global_Softness_ev	0.27925160569673274
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-0.89525
PM7_Electrophilicity_ev	3.6659279530857303
OPENEYE_Name	(1~{S},13~{R},21~{S})-3-(2,4-dihydroxyphenyl)-17,21-dihydroxy-7-(6-hydroxybenzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicosa-2,5,7,10,15(20),16,18-heptaen-9-one
SMILES	c1cc(cc2c1cc(o2)c3cc-4oc(c5c(c4c(=O)c3)CC6(C(C5c7ccc(cc7O6)O)O)C)c8ccc(cc8O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)c1oc2cc(cc(=O)c2c2c1[C@@H]1c3ccc(cc3O[C@](C2)([C@H]1O)C)O)c1oc2c(c1)ccc(c2)O
InChI	1/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-13,31,33,35-38,40H,14H2,1H3
InChI_3D	1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-13,31,33,35-38,40H,14H2,1H3/t31-,33-,34+/m0/s1
AuxInfo	1/0/N:34,1,4,5,6,2,3,9,7,8,12,10,11,27,13,14,23,21,22,15,17,28,25,24,26,18,20,19,16,30,31,29,32,33,40,38,39,42,41,43,35,36,37/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;s1s7;s8d9;s2;;s3;s10d13;d8s16;s11d17;s4d10;s6d11;s5d12;s9s16;s12d15;d7s14;;d16s27;s15;s28d29;s17s30;s31;s27s32;s33;s18s26;s19s29;s20s33;s21;s22;s23;d24;s25;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s31;s32;s34;s34;s34;s38;s39;s40;s42;s43;/rC:.868,-.4978,0;5.0233,2.4428,0;4.4638,6.3986,0;;5.0233,1.4428,0;4.1217,7.3383,0;2.6938,-.3125,0;5.5357,1.3685,0;2.5357,1.3683,0;.868,1.5138,0;2.4942,6.7458,0;6.7585,1.4379,0;1.736,-.0012,0;5.0358,.5024,0;5.8953,2.9429,0;4.0357,2.2344,0;3.8211,5.6325,0;1.736,1.0058,0;5.0357,2.2345,0;2.8363,5.8061,0;0,1.0058,0;3.1369,7.5118,0;5.8865,.9378,0;3.5357,1.3683,0;6.7673,2.443,0;3.2858,.5023,0;2.5356,3.1003,0;3.5356,3.1004,0;5.8952,4.6929,0;5.0291,5.1929,0;4.1632,4.6928,0;3.5204,3.9267,0;2.5356,4.1003,0;1.5508,3.9266,0;2.6938,1.3169,0;6.7612,5.193,0;2.1935,5.04,0;-.8675,1.5032,0;2.7949,8.4515,0;5.8821,-.0622,0;4.0358,.5023,0;7.6348,2.9405,0;4.3865,3.4268,0;.8677,-.9978,0;4.5907,2.6935,0;4.9562,6.3118,0;-.4327,-.2506,0;4.5896,1.1941,0;4.4431,7.7213,0;2.8483,-.788,0;6.0357,1.3685,0;2.2858,.9353,0;.868,2.0138,0;2.0018,6.8326,0;7.19,1.1853,0;2.0356,3.1003,0;2.5357,2.6003,0;4.4846,4.3098,0;3.3494,3.4569,0;1.6376,3.4342,0;1.4639,4.419,0;1.0584,3.8398,0;-1.2998,1.252,0;2.3024,8.5383,0;6.3141,-.3141,0;7.6362,3.4405,0;4.8195,3.6768,0;
Duplicates	ChEBI191770_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t1.sdf