CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184841_s0 (99532)

Formula C₂₅H₃₀O₇

MW 442.51

InChIKey XSBKAPZUMVFRED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 4.5014

PSA 127.45

MR 122.548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.21519

PM7_Total_Energy_ev -5543.56292

PM7_Electronic_Energy_ev -53315.35365

PM7_Dipole_Debye 6.23863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 394.36

PM7_COSMO_Volue_cubic_ang 543.71

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 2.6150936890838206

OPENEYE_Name (2~{R})-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{R})-2-(1-hydroxy-1-methyl-ethyl)-5-methyl-hex-4-enyl]chroman-4-one

SMILES c1cc(c(c(c1)O)C2CC(=O)c3c(c(c(cc3O)O)CC(CC=C(C)C)C(C)(C)O)O2)O

Canonical_SMILES CC(=CC[C@@H](C(O)(C)C)Cc1c(O)cc(c2c1O[C@H](CC2=O)c1c(O)cccc1O)O)C

InChI 1/C25H30O7/c1-13(2)8-9-14(25(3,4)31)10-15-18(28)11-19(29)23-20(30)12-21(32-24(15)23)22-16(26)6-5-7-17(22)27/h5-8,11,14,21,26-29,31H,9-10,12H2,1-4H3

InChI_3D 1S/C25H30O7/c1-13(2)8-9-14(25(3,4)31)10-15-18(28)11-19(29)23-20(30)12-21(32-24(15)23)22-16(26)6-5-7-17(22)27/h5-8,11,14,21,26-29,31H,9-10,12H2,1-4H3/t14-,21-/m1/s1

AuxInfo 1/0/N:18,19,20,21,1,2,3,14,23,22,4,16,15,24,7,9,10,12,11,13,17,6,5,8,25,28,29,31,30,26,32,27/E:(1,2)(3,4)(6,7)(16,17)(26,27)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s7;s2d6;d3s6;d4s5;s4d7;s5;;d14;s13;s6s16;s15;s15;;;s7;s14;s22s23;s20s21s24;d13;s8s17;s9;s10;s11;s12;s25;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;/rC:4.7628,4.5317,0;3.7785,4.3549,0;5.4091,3.7618,0;;1.736,-.0012,0;4.0803,2.6463,0;.868,1.5138,0;1.7374,1.0057,0;3.434,3.4161,0;5.0712,2.8152,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-1.133,4.2631,0;-1.6333,5.1289,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.6333,5.1286,0;-1.1336,5.9951,0;1.8667,5.2642,0;.8663,6.2638,0;.8674,3.2638,0;-.133,4.2634,0;.867,4.2638,0;.8667,5.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.449,3.2436,0;5.7142,2.0493,0;.8675,-1.4978,0;-.8675,1.5031,0;-.1333,5.2634,0;4.933,5.0018,0;3.457,4.7379,0;5.9013,3.8503,0;-.4327,-.2506,0;-1.3828,3.83,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.6331,4.6286,0;-3.1333,5.1284,0;-2.6334,5.6286,0;-.7005,5.7453,0;-1.5667,6.245,0;-.8837,6.4282,0;1.8665,5.7642,0;1.8669,4.7642,0;2.3667,5.2643,0;.3663,6.2636,0;1.3663,6.264,0;.8662,6.7638,0;.3674,3.2636,0;1.3674,3.264,0;-.1331,4.7634,0;-.1328,3.7634,0;1.367,4.264,0;2.2774,2.774,0;6.2066,2.1363,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.3835,5.6964,0;

Duplicates ChEBI184841_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184841_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184841_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184841_s0.sdf

Formula	C₂₅H₃₀O₇
MW	442.51
InChIKey	XSBKAPZUMVFRED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	4.5014
PSA	127.45
MR	122.548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.21519
PM7_Total_Energy_ev	-5543.56292
PM7_Electronic_Energy_ev	-53315.35365
PM7_Dipole_Debye	6.23863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	394.36
PM7_COSMO_Volue_cubic_ang	543.71
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	2.6150936890838206
OPENEYE_Name	(2~{R})-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{R})-2-(1-hydroxy-1-methyl-ethyl)-5-methyl-hex-4-enyl]chroman-4-one
SMILES	c1cc(c(c(c1)O)C2CC(=O)c3c(c(c(cc3O)O)CC(CC=C(C)C)C(C)(C)O)O2)O
Canonical_SMILES	CC(=CC[C@@H](C(O)(C)C)Cc1c(O)cc(c2c1O[C@H](CC2=O)c1c(O)cccc1O)O)C
InChI	1/C25H30O7/c1-13(2)8-9-14(25(3,4)31)10-15-18(28)11-19(29)23-20(30)12-21(32-24(15)23)22-16(26)6-5-7-17(22)27/h5-8,11,14,21,26-29,31H,9-10,12H2,1-4H3
InChI_3D	1S/C25H30O7/c1-13(2)8-9-14(25(3,4)31)10-15-18(28)11-19(29)23-20(30)12-21(32-24(15)23)22-16(26)6-5-7-17(22)27/h5-8,11,14,21,26-29,31H,9-10,12H2,1-4H3/t14-,21-/m1/s1
AuxInfo	1/0/N:18,19,20,21,1,2,3,14,23,22,4,16,15,24,7,9,10,12,11,13,17,6,5,8,25,28,29,31,30,26,32,27/E:(1,2)(3,4)(6,7)(16,17)(26,27)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s7;s2d6;d3s6;d4s5;s4d7;s5;;d14;s13;s6s16;s15;s15;;;s7;s14;s22s23;s20s21s24;d13;s8s17;s9;s10;s11;s12;s25;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;/rC:4.7628,4.5317,0;3.7785,4.3549,0;5.4091,3.7618,0;;1.736,-.0012,0;4.0803,2.6463,0;.868,1.5138,0;1.7374,1.0057,0;3.434,3.4161,0;5.0712,2.8152,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-1.133,4.2631,0;-1.6333,5.1289,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.6333,5.1286,0;-1.1336,5.9951,0;1.8667,5.2642,0;.8663,6.2638,0;.8674,3.2638,0;-.133,4.2634,0;.867,4.2638,0;.8667,5.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.449,3.2436,0;5.7142,2.0493,0;.8675,-1.4978,0;-.8675,1.5031,0;-.1333,5.2634,0;4.933,5.0018,0;3.457,4.7379,0;5.9013,3.8503,0;-.4327,-.2506,0;-1.3828,3.83,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.6331,4.6286,0;-3.1333,5.1284,0;-2.6334,5.6286,0;-.7005,5.7453,0;-1.5667,6.245,0;-.8837,6.4282,0;1.8665,5.7642,0;1.8669,4.7642,0;2.3667,5.2643,0;.3663,6.2636,0;1.3663,6.264,0;.8662,6.7638,0;.3674,3.2636,0;1.3674,3.264,0;-.1331,4.7634,0;-.1328,3.7634,0;1.367,4.264,0;2.2774,2.774,0;6.2066,2.1363,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.3835,5.6964,0;
Duplicates	ChEBI184841_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184841_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184841_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184841_s0.sdf