CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192423_s0 (106040)

Formula C₃₀H₃₄O₇

MW 506.59

InChIKey PSGBQWWFQHLENG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 2.81

logP 5.7793

PSA 131.36

MR 148.334

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.76619

PM7_Total_Energy_ev -6210.55891

PM7_Electronic_Energy_ev -61132.75767

PM7_Dipole_Debye 6.02981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 520.2

PM7_COSMO_Volue_cubic_ang 629.7

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.6004112316644443

OPENEYE_Name 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-3,6-bis(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(cc(c1c2c(c(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)O)CC(C(=C)C)O)CC=C(C)C)O)O

Canonical_SMILES CC(=CCc1c(oc2c(c1=O)c(O)c(c(c2C[C@H](C(=C)C)O)O)CC=C(C)C)c1ccc(cc1O)O)C

InChI 1/C30H34O7/c1-15(2)7-10-20-26(34)22(14-23(32)17(5)6)30-25(27(20)35)28(36)21(11-8-16(3)4)29(37-30)19-12-9-18(31)13-24(19)33/h7-9,12-13,23,31-35H,5,10-11,14H2,1-4,6H3

InChI_3D 1S/C30H34O7/c1-15(2)7-10-20-26(34)22(14-23(32)17(5)6)30-25(27(20)35)28(36)21(11-8-16(3)4)29(37-30)19-12-9-18(31)13-24(19)33/h7-9,12-13,23,31-35H,5,10-11,14H2,1-4,6H3/t23-/m1/s1

AuxInfo 1/0/N:23,24,25,26,16,22,17,18,2,27,29,1,3,28,20,21,19,9,4,7,15,6,30,10,5,12,11,14,13,8,33,37,34,36,35,31,32/E:(1,2)(3,4)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d5s6;s2d3;s3d4;s5d7;d6s7;s4;s5;d13s14;;;;d16;d17;d18;s19;s20;s20;s21;s21;s7s17;s6;s15s18;s19s28;d14;s8s13;s9;s10;s11;s12;s30;s1;s2;s3;s16;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s35;s36;s37;/rC:5.8628,1.3677,0;6.7301,1.8656,0;5.8704,3.3728,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7383,2.8656,0;4.9944,2.88,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7328,5.0141,0;-1.7306,-1.0025,0;5.2055,-1.0082,0;.8669,4.5138,0;-2.5974,-.5038,0;5.2028,-2.0082,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;4.3354,-2.5059,0;6.0675,-2.5105,0;-.8653,-.5013,0;.8676,2.5138,0;4.3408,-.5059,0;.8673,3.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.6076,3.3598,0;4.131,3.3846,0;.8675,-1.4978,0;-.8675,1.5031,0;1.8673,3.5142,0;5.8609,.8677,0;7.1618,1.6133,0;5.8745,3.8728,0;2.1659,4.7643,0;1.7326,5.5141,0;-1.7299,-1.5025,0;5.6391,-.7594,0;.2506,5.4466,0;-.2491,4.5804,0;-.4324,5.2633,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;4.0866,-2.0722,0;4.5843,-2.9396,0;3.9018,-2.7547,0;5.8163,-2.9429,0;6.3186,-2.0782,0;6.4998,-2.7617,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3676,2.514,0;.3676,2.5136,0;4.5919,-.0736,0;4.0896,-.9383,0;.3673,3.5136,0;7.611,3.8598,0;4.1336,3.8846,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.1174,3.0812,0;

Duplicates ChEBI192423_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192423_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192423_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192423_s0.sdf

Formula	C₃₀H₃₄O₇
MW	506.59
InChIKey	PSGBQWWFQHLENG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	2.81
logP	5.7793
PSA	131.36
MR	148.334
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.76619
PM7_Total_Energy_ev	-6210.55891
PM7_Electronic_Energy_ev	-61132.75767
PM7_Dipole_Debye	6.02981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	520.2
PM7_COSMO_Volue_cubic_ang	629.7
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.6004112316644443
OPENEYE_Name	2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-3,6-bis(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(cc(c1c2c(c(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)O)CC(C(=C)C)O)CC=C(C)C)O)O
Canonical_SMILES	CC(=CCc1c(oc2c(c1=O)c(O)c(c(c2C[C@H](C(=C)C)O)O)CC=C(C)C)c1ccc(cc1O)O)C
InChI	1/C30H34O7/c1-15(2)7-10-20-26(34)22(14-23(32)17(5)6)30-25(27(20)35)28(36)21(11-8-16(3)4)29(37-30)19-12-9-18(31)13-24(19)33/h7-9,12-13,23,31-35H,5,10-11,14H2,1-4,6H3
InChI_3D	1S/C30H34O7/c1-15(2)7-10-20-26(34)22(14-23(32)17(5)6)30-25(27(20)35)28(36)21(11-8-16(3)4)29(37-30)19-12-9-18(31)13-24(19)33/h7-9,12-13,23,31-35H,5,10-11,14H2,1-4,6H3/t23-/m1/s1
AuxInfo	1/0/N:23,24,25,26,16,22,17,18,2,27,29,1,3,28,20,21,19,9,4,7,15,6,30,10,5,12,11,14,13,8,33,37,34,36,35,31,32/E:(1,2)(3,4)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d5s6;s2d3;s3d4;s5d7;d6s7;s4;s5;d13s14;;;;d16;d17;d18;s19;s20;s20;s21;s21;s7s17;s6;s15s18;s19s28;d14;s8s13;s9;s10;s11;s12;s30;s1;s2;s3;s16;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s35;s36;s37;/rC:5.8628,1.3677,0;6.7301,1.8656,0;5.8704,3.3728,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7383,2.8656,0;4.9944,2.88,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7328,5.0141,0;-1.7306,-1.0025,0;5.2055,-1.0082,0;.8669,4.5138,0;-2.5974,-.5038,0;5.2028,-2.0082,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;4.3354,-2.5059,0;6.0675,-2.5105,0;-.8653,-.5013,0;.8676,2.5138,0;4.3408,-.5059,0;.8673,3.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.6076,3.3598,0;4.131,3.3846,0;.8675,-1.4978,0;-.8675,1.5031,0;1.8673,3.5142,0;5.8609,.8677,0;7.1618,1.6133,0;5.8745,3.8728,0;2.1659,4.7643,0;1.7326,5.5141,0;-1.7299,-1.5025,0;5.6391,-.7594,0;.2506,5.4466,0;-.2491,4.5804,0;-.4324,5.2633,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;4.0866,-2.0722,0;4.5843,-2.9396,0;3.9018,-2.7547,0;5.8163,-2.9429,0;6.3186,-2.0782,0;6.4998,-2.7617,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3676,2.514,0;.3676,2.5136,0;4.5919,-.0736,0;4.0896,-.9383,0;.3673,3.5136,0;7.611,3.8598,0;4.1336,3.8846,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.1174,3.0812,0;
Duplicates	ChEBI192423_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192423_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192423_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192423_s0.sdf