CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186291 (100835)

Formula C₂₇H₂₈O₇

MW 464.51

InChIKey HEWXGYZXVVKVLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 5.6259

PSA 98.36

MR 131.961

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.50382

PM7_Total_Energy_ev -5759.79522

PM7_Electronic_Energy_ev -51748.93368

PM7_Dipole_Debye 6.17194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 472.9

PM7_COSMO_Volue_cubic_ang 549.42

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.5335

PM7_Electronigativity_ev 4.5335

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.5862114319869134

OPENEYE_Name 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one

SMILES c1c(c(cc2c1OCO2)OC)c3coc4c(c3=O)c(c(c(c4CC=C(C)C)O)CC=C(C)C)O

Canonical_SMILES COc1cc2OCOc2cc1c1coc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C

InChI 1/C27H28O7/c1-14(2)6-8-16-24(28)17(9-7-15(3)4)27-23(25(16)29)26(30)19(12-32-27)18-10-21-22(34-13-33-21)11-20(18)31-5/h6-7,10-12,28-29H,8-9,13H2,1-5H3

InChI_3D 1S/C27H28O7/c1-14(2)6-8-16-24(28)17(9-7-15(3)4)27-23(25(16)29)26(30)19(12-32-27)18-10-21-22(34-13-33-21)11-20(18)31-5/h6-7,10-12,28-29H,8-9,13H2,1-5H3

AuxInfo 1/0/N:23,24,21,22,25,17,16,27,26,1,2,13,20,19,18,6,5,3,14,10,7,8,4,12,11,15,9,33,32,28,34,29,30,31/E:(1,2)(3,4)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s1;s2d7;d4s5;d2s3;s4d6;d5s6;;s3d13;s4s14;;;d16;d17;;s18;s18;s19;s19;;s5s16;s6s17;d15;s9s13;s7s20;s8s20;s11;s12;s10s25;s1;s2;s13;s16;s17;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;s33;/rC:5.2116,-.0029,0;5.2004,-2.0144,0;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;;6.0768,-.5156,0;6.0711,-1.5227,0;1.7374,1.0057,0;4.3352,-1.5117,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;.8673,3.5138,0;-1.7306,-1.0025,0;.0011,4.0135,0;-2.5974,-.5038,0;7.6237,-1.0279,0;-.8648,3.5132,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;3.4629,-3.0081,0;.8676,2.5138,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.0363,-.21,0;7.0272,-1.8393,0;.8675,-1.4978,0;-.8675,1.5031,0;3.4671,-2.0081,0;5.2144,.4971,0;5.1973,-2.5144,0;3.911,1.2524,0;1.3002,3.764,0;-1.7299,-1.5025,0;7.9971,-.6953,0;7.9934,-1.3645,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;-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;3.9629,-3.0102,0;2.9629,-3.006,0;3.4608,-3.5081,0;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI186291

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186291.sdf

Formula	C₂₇H₂₈O₇
MW	464.51
InChIKey	HEWXGYZXVVKVLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	5.6259
PSA	98.36
MR	131.961
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.50382
PM7_Total_Energy_ev	-5759.79522
PM7_Electronic_Energy_ev	-51748.93368
PM7_Dipole_Debye	6.17194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	472.9
PM7_COSMO_Volue_cubic_ang	549.42
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.5335
PM7_Electronigativity_ev	4.5335
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.5862114319869134
OPENEYE_Name	5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILES	c1c(c(cc2c1OCO2)OC)c3coc4c(c3=O)c(c(c(c4CC=C(C)C)O)CC=C(C)C)O
Canonical_SMILES	COc1cc2OCOc2cc1c1coc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C
InChI	1/C27H28O7/c1-14(2)6-8-16-24(28)17(9-7-15(3)4)27-23(25(16)29)26(30)19(12-32-27)18-10-21-22(34-13-33-21)11-20(18)31-5/h6-7,10-12,28-29H,8-9,13H2,1-5H3
InChI_3D	1S/C27H28O7/c1-14(2)6-8-16-24(28)17(9-7-15(3)4)27-23(25(16)29)26(30)19(12-32-27)18-10-21-22(34-13-33-21)11-20(18)31-5/h6-7,10-12,28-29H,8-9,13H2,1-5H3
AuxInfo	1/0/N:23,24,21,22,25,17,16,27,26,1,2,13,20,19,18,6,5,3,14,10,7,8,4,12,11,15,9,33,32,28,34,29,30,31/E:(1,2)(3,4)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s1;s2d7;d4s5;d2s3;s4d6;d5s6;;s3d13;s4s14;;;d16;d17;;s18;s18;s19;s19;;s5s16;s6s17;d15;s9s13;s7s20;s8s20;s11;s12;s10s25;s1;s2;s13;s16;s17;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;s33;/rC:5.2116,-.0029,0;5.2004,-2.0144,0;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;;6.0768,-.5156,0;6.0711,-1.5227,0;1.7374,1.0057,0;4.3352,-1.5117,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;.8673,3.5138,0;-1.7306,-1.0025,0;.0011,4.0135,0;-2.5974,-.5038,0;7.6237,-1.0279,0;-.8648,3.5132,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;3.4629,-3.0081,0;.8676,2.5138,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.0363,-.21,0;7.0272,-1.8393,0;.8675,-1.4978,0;-.8675,1.5031,0;3.4671,-2.0081,0;5.2144,.4971,0;5.1973,-2.5144,0;3.911,1.2524,0;1.3002,3.764,0;-1.7299,-1.5025,0;7.9971,-.6953,0;7.9934,-1.3645,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;-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;3.9629,-3.0102,0;2.9629,-3.006,0;3.4608,-3.5081,0;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI186291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186291.sdf