CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184510_s0 (99216)

Formula C₂₈H₃₄O₁₄

MW 594.57

InChIKey CJHKSZULOSJAFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.65

logP -0.8622

PSA 214.06

MR 139.383

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -538.77429

PM7_Total_Energy_ev -8031.51058

PM7_Electronic_Energy_ev -76737.67131

PM7_Dipole_Debye 4.89524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 544.97

PM7_COSMO_Volue_cubic_ang 654.42

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.665056114285714

OPENEYE_Name (2~{R})-7-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)O2)OC

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@H]2O)O)Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C28H34O14/c1-11-26(42-28-24(35)22(33)21(32)19(10-29)41-28)23(34)25(36)27(38-11)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3

InChI_3D 1S/C28H34O14/c1-11-26(42-28-24(35)22(33)21(32)19(10-29)41-28)23(34)25(36)27(38-11)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17+,19-,21-,22-,23+,24-,25+,26-,27-,28+/m0/s1

AuxInfo 1/0/N:26,27,1,2,3,4,6,5,14,28,23,8,10,11,12,13,15,9,22,7,18,16,17,20,21,19,24,25,39,33,29,36,34,35,37,38,41,32,40,30,31,42/E:(3,4)(5,6)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;;s16;s17;s16;s17;s18;s19;s21;s20;s23;;s22;d13;s9s15;s22s25;s23s24;s12;s16;s17;s18;s20;s21;s28;s11s24;s10s27;s19s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-8.3523,-.3053,0;-4.009,.7688,0;-8.709,.6289,0;-4.3602,1.7051,0;-7.3658,-.4692,0;-3.0235,.5991,0;-8.0728,1.4071,0;-3.7195,2.4796,0;-2.3827,1.3736,0;-6.7295,.309,0;-3.1388,4.1304,0;4.2184,5.536,0;-7.5018,3.0614,0;2.5998,-1.5032,0;2.6052,1.5109,0;-7.0798,1.2511,0;-2.7274,2.3177,0;.8675,-1.4978,0;-8.3316,-2.0552,0;-3.9986,-.9812,0;-10.2115,-.2683,0;-5.84,-1.3262,0;-1.5027,-.2669,0;-7.1756,4.0067,0;-1.5182,1.8762,0;4.8591,4.7683,0;-5.868,.8167,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-8.8434,-.3989,0;-4.5007,.678,0;-9.0356,1.0075,0;-4.6847,2.0855,0;-7.5316,-.9409,0;-3.1921,.1284,0;-8.5094,1.6507,0;-4.1547,2.7257,0;-2.0594,.9921,0;-6.404,-.0705,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-7.9745,3.2245,0;-7.0292,2.8983,0;1.3004,-1.748,0;-8.7616,-2.3103,0;-4.4301,-1.2338,0;-10.6481,-.0247,0;-5.834,-1.8262,0;-1.4997,-.7669,0;-7.5034,4.3843,0;

Duplicates ChEBI184510_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184510_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184510_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184510_s0.sdf

Formula	C₂₈H₃₄O₁₄
MW	594.57
InChIKey	CJHKSZULOSJAFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.65
logP	-0.8622
PSA	214.06
MR	139.383
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-538.77429
PM7_Total_Energy_ev	-8031.51058
PM7_Electronic_Energy_ev	-76737.67131
PM7_Dipole_Debye	4.89524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	544.97
PM7_COSMO_Volue_cubic_ang	654.42
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.665056114285714
OPENEYE_Name	(2~{R})-7-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)O2)OC
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@H]2O)O)Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C28H34O14/c1-11-26(42-28-24(35)22(33)21(32)19(10-29)41-28)23(34)25(36)27(38-11)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3
InChI_3D	1S/C28H34O14/c1-11-26(42-28-24(35)22(33)21(32)19(10-29)41-28)23(34)25(36)27(38-11)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17+,19-,21-,22-,23+,24-,25+,26-,27-,28+/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,4,6,5,14,28,23,8,10,11,12,13,15,9,22,7,18,16,17,20,21,19,24,25,39,33,29,36,34,35,37,38,41,32,40,30,31,42/E:(3,4)(5,6)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;;s16;s17;s16;s17;s18;s19;s21;s20;s23;;s22;d13;s9s15;s22s25;s23s24;s12;s16;s17;s18;s20;s21;s28;s11s24;s10s27;s19s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-8.3523,-.3053,0;-4.009,.7688,0;-8.709,.6289,0;-4.3602,1.7051,0;-7.3658,-.4692,0;-3.0235,.5991,0;-8.0728,1.4071,0;-3.7195,2.4796,0;-2.3827,1.3736,0;-6.7295,.309,0;-3.1388,4.1304,0;4.2184,5.536,0;-7.5018,3.0614,0;2.5998,-1.5032,0;2.6052,1.5109,0;-7.0798,1.2511,0;-2.7274,2.3177,0;.8675,-1.4978,0;-8.3316,-2.0552,0;-3.9986,-.9812,0;-10.2115,-.2683,0;-5.84,-1.3262,0;-1.5027,-.2669,0;-7.1756,4.0067,0;-1.5182,1.8762,0;4.8591,4.7683,0;-5.868,.8167,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-8.8434,-.3989,0;-4.5007,.678,0;-9.0356,1.0075,0;-4.6847,2.0855,0;-7.5316,-.9409,0;-3.1921,.1284,0;-8.5094,1.6507,0;-4.1547,2.7257,0;-2.0594,.9921,0;-6.404,-.0705,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-7.9745,3.2245,0;-7.0292,2.8983,0;1.3004,-1.748,0;-8.7616,-2.3103,0;-4.4301,-1.2338,0;-10.6481,-.0247,0;-5.834,-1.8262,0;-1.4997,-.7669,0;-7.5034,4.3843,0;
Duplicates	ChEBI184510_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184510_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184510_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184510_s0.sdf