CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185018_s0 (99698)

Formula C₂₅H₂₄O₁₅

MW 564.46

InChIKey QCPKSTMYFZPGOX-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.88

logP -0.2103

PSA 242.88

MR 130.942

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -556.70449

PM7_Total_Energy_ev -7823.14748

PM7_Electronic_Energy_ev -74846.57597

PM7_Dipole_Debye 3.53502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 461.98

PM7_COSMO_Volue_cubic_ang 593.01

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.3554632539280282

OPENEYE_Name 3-[[(2~{R},3~{S},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-oxo-propanoic acid

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

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

InChI 1/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)/t15-,19-,21+,22+,25+/m1/s1

AuxInfo 1/1/N:23,1,2,3,5,4,24,25,6,11,9,12,10,8,21,16,17,7,19,14,18,20,13,15,22,32,31,33,27,34,28,36,26,35,37,38,40,29,30,39/E:(29,30)/F:23,1,2,3,5,4,24,25,6,11,9,12,10,8,21,16,17,7,19,14,18,20,13,15,22,32,31,33,34,27,28,36,26,35,37,38,40,29,30,39/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s18;s18;s19;s20;;s16s17;s21;d14;d16;d17;s8s13;s21s22;s9;s11;s12;s16;s18;s19;s20;s10s23;s15s22;s17s25;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s31;s32;s33;s34;s35;s36;s37;/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;10.6874,.9355,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;6.0895,4.5077,0;10.0366,.1763,0;7.752,-1.1582,0;2.5998,-1.5032,0;10.3553,1.8787,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;11.6703,.7515,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;5.2216,4.011,0;4.9893,-.8827,0;8.4028,-.3989,0;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;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;9.6569,.5017,0;10.4162,-.1492,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;11.9957,1.1311,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI185018_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185018_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185018_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185018_s0.sdf

Formula	C₂₅H₂₄O₁₅
MW	564.46
InChIKey	QCPKSTMYFZPGOX-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.88
logP	-0.2103
PSA	242.88
MR	130.942
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-556.70449
PM7_Total_Energy_ev	-7823.14748
PM7_Electronic_Energy_ev	-74846.57597
PM7_Dipole_Debye	3.53502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	461.98
PM7_COSMO_Volue_cubic_ang	593.01
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.3554632539280282
OPENEYE_Name	3-[[(2~{R},3~{S},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-oxo-propanoic acid
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)/t15-,19-,21+,22+,25+/m1/s1
AuxInfo	1/1/N:23,1,2,3,5,4,24,25,6,11,9,12,10,8,21,16,17,7,19,14,18,20,13,15,22,32,31,33,27,34,28,36,26,35,37,38,40,29,30,39/E:(29,30)/F:23,1,2,3,5,4,24,25,6,11,9,12,10,8,21,16,17,7,19,14,18,20,13,15,22,32,31,33,34,27,28,36,26,35,37,38,40,29,30,39/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s18;s18;s19;s20;;s16s17;s21;d14;d16;d17;s8s13;s21s22;s9;s11;s12;s16;s18;s19;s20;s10s23;s15s22;s17s25;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s31;s32;s33;s34;s35;s36;s37;/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;10.6874,.9355,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;6.0895,4.5077,0;10.0366,.1763,0;7.752,-1.1582,0;2.5998,-1.5032,0;10.3553,1.8787,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;11.6703,.7515,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;5.2216,4.011,0;4.9893,-.8827,0;8.4028,-.3989,0;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;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;9.6569,.5017,0;10.4162,-.1492,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;11.9957,1.1311,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI185018_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185018_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185018_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185018_s0.sdf