CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192881_s0 (106385)

Formula C₃₀H₃₄O₁₈

MW 682.59

InChIKey HKKNCPBKBDCHTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.76

logP -1.8409

PSA 284.73

MR 156.747

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -693.21377

PM7_Total_Energy_ev -9457.77328

PM7_Electronic_Energy_ev -104178.04276

PM7_Dipole_Debye 1.26077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 526.35

PM7_COSMO_Volue_cubic_ang 737.67

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.249282786885246

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)COC(=O)C)O)O)O)O)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C30H34O18/c1-10(31)43-8-17-20(35)23(38)25(40)29(46-17)44-9-18-21(36)24(39)26(41)30(47-18)48-28-22(37)19-14(34)6-12(32)7-16(19)45-27(28)11-3-4-13(33)15(5-11)42-2/h3-7,17-18,20-21,23-26,29-30,32-36,38-41H,8-9H2,1-2H3

InChI_3D 1S/C30H34O18/c1-10(31)43-8-17-20(35)23(38)25(40)29(46-17)44-9-18-21(36)24(39)26(41)30(47-18)48-28-22(37)19-14(34)6-12(32)7-16(19)45-27(28)11-3-4-13(33)15(5-11)42-2/h3-7,17-18,20-21,23-26,29-30,32-36,38-41H,8-9H2,1-2H3/t17-,18+,20+,21-,23-,24-,25+,26-,29+,30-/m0/s1

AuxInfo 1/0/N:27,28,1,2,3,5,4,29,30,16,6,11,9,12,10,8,23,24,7,20,19,14,18,17,22,21,13,15,26,25,32,37,36,38,42,41,31,40,39,44,43,45,47,48,33,35,34,46/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s17;s18;s17;s18;s20;s19;s21;s22;s16;;s23;s24;d14;d16;s8s13;s24s25;s23s26;s9;s11;s12;s17;s18;s19;s20;s21;s22;s10s28;s15s25;s16s29;s26s30;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.9447,.0636,0;5.2766,-3.5934,0;11.4673,-5.0035,0;6.263,-3.4291,0;11.8238,-4.0691,0;4.6366,-2.8249,0;10.4809,-5.1676,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.8444,-4.3896,0;10.6182,1.0088,0;6.0895,4.5077,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;11.9265,-.1263,0;2.6052,1.5109,0;5.9766,-1.7088,0;10.1944,-3.4474,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;11.4471,-6.7533,0;6.248,-5.179,0;13.3266,-4.9659,0;3.7734,-2.3201,0;8.9553,-6.0251,0;5.2216,4.011,0;4.9893,-.8827,0;10.2894,-.6918,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;11.9585,-5.0969,0;6.7547,-3.5197,0;12.1503,-3.6905,0;4.3134,-3.2064,0;10.6469,-5.6393,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;9.519,-4.7692,0;11.0908,1.172,0;10.1456,.8455,0;10.4549,1.4814,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;11.0885,-1.4737,0;10.1434,-1.8003,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;11.8772,-7.0083,0;6.6789,-5.4327,0;13.7631,-4.7222,0;3.339,-2.5676,0;8.9496,-6.5251,0;

Duplicates ChEBI192881_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192881_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192881_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192881_s0.sdf

Formula	C₃₀H₃₄O₁₈
MW	682.59
InChIKey	HKKNCPBKBDCHTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.76
logP	-1.8409
PSA	284.73
MR	156.747
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-693.21377
PM7_Total_Energy_ev	-9457.77328
PM7_Electronic_Energy_ev	-104178.04276
PM7_Dipole_Debye	1.26077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	526.35
PM7_COSMO_Volue_cubic_ang	737.67
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.249282786885246
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)COC(=O)C)O)O)O)O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C30H34O18/c1-10(31)43-8-17-20(35)23(38)25(40)29(46-17)44-9-18-21(36)24(39)26(41)30(47-18)48-28-22(37)19-14(34)6-12(32)7-16(19)45-27(28)11-3-4-13(33)15(5-11)42-2/h3-7,17-18,20-21,23-26,29-30,32-36,38-41H,8-9H2,1-2H3
InChI_3D	1S/C30H34O18/c1-10(31)43-8-17-20(35)23(38)25(40)29(46-17)44-9-18-21(36)24(39)26(41)30(47-18)48-28-22(37)19-14(34)6-12(32)7-16(19)45-27(28)11-3-4-13(33)15(5-11)42-2/h3-7,17-18,20-21,23-26,29-30,32-36,38-41H,8-9H2,1-2H3/t17-,18+,20+,21-,23-,24-,25+,26-,29+,30-/m0/s1
AuxInfo	1/0/N:27,28,1,2,3,5,4,29,30,16,6,11,9,12,10,8,23,24,7,20,19,14,18,17,22,21,13,15,26,25,32,37,36,38,42,41,31,40,39,44,43,45,47,48,33,35,34,46/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s17;s18;s17;s18;s20;s19;s21;s22;s16;;s23;s24;d14;d16;s8s13;s24s25;s23s26;s9;s11;s12;s17;s18;s19;s20;s21;s22;s10s28;s15s25;s16s29;s26s30;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.9447,.0636,0;5.2766,-3.5934,0;11.4673,-5.0035,0;6.263,-3.4291,0;11.8238,-4.0691,0;4.6366,-2.8249,0;10.4809,-5.1676,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.8444,-4.3896,0;10.6182,1.0088,0;6.0895,4.5077,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;11.9265,-.1263,0;2.6052,1.5109,0;5.9766,-1.7088,0;10.1944,-3.4474,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;11.4471,-6.7533,0;6.248,-5.179,0;13.3266,-4.9659,0;3.7734,-2.3201,0;8.9553,-6.0251,0;5.2216,4.011,0;4.9893,-.8827,0;10.2894,-.6918,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;11.9585,-5.0969,0;6.7547,-3.5197,0;12.1503,-3.6905,0;4.3134,-3.2064,0;10.6469,-5.6393,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;9.519,-4.7692,0;11.0908,1.172,0;10.1456,.8455,0;10.4549,1.4814,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;11.0885,-1.4737,0;10.1434,-1.8003,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;11.8772,-7.0083,0;6.6789,-5.4327,0;13.7631,-4.7222,0;3.339,-2.5676,0;8.9496,-6.5251,0;
Duplicates	ChEBI192881_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192881_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192881_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192881_s0.sdf