CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179727 (95672)

Formula C₃₀H₃₂O₇

MW 504.58

InChIKey FAVGADQXPDBFQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 6.4389

PSA 120.36

MR 147.456

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.73639

PM7_Total_Energy_ev -6182.68435

PM7_Electronic_Energy_ev -62557.45681

PM7_Dipole_Debye 2.91109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 455.63

PM7_COSMO_Volue_cubic_ang 608.08

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 2.876885838150289

OPENEYE_Name 8-(1,1-dimethylallyl)-3,5,7-trihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]chromen-4-one

SMILES c1c(c(c2c(c1O)OC(C=C2)(C)C)CC=C(C)C)c3c(c(=O)c4c(o3)c(c(cc4O)O)C(C=C)(C)C)O

Canonical_SMILES C=CC(c1c(O)cc(c2c1oc(c1cc(O)c3c(c1CC=C(C)C)C=CC(O3)(C)C)c(c2=O)O)O)(C)C

InChI 1/C30H32O7/c1-8-29(4,5)23-20(32)14-19(31)22-24(34)25(35)27(36-28(22)23)18-13-21(33)26-17(11-12-30(6,7)37-26)16(18)10-9-15(2)3/h8-9,11-14,31-33,35H,1,10H2,2-7H3

InChI_3D 1S/C30H32O7/c1-8-29(4,5)23-20(32)14-19(31)22-24(34)25(35)27(36-28(22)23)18-13-21(33)26-17(11-12-30(6,7)37-26)16(18)10-9-15(2)3/h8-9,11-14,31-33,35H,1,10H2,2-7H3

AuxInfo 1/0/N:18,23,24,27,28,25,26,19,20,29,13,14,1,2,21,6,4,3,11,12,10,5,7,16,17,8,15,9,30,22,35,36,34,31,37,32,33/E:(2,3)(4,5)(6,7)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3d4;;s4;d5s7;s1d8;d2s5;s2d7;s4;d13;s3;s5;d15s16;;d18;;d20;s14;s21;s21;s22;s22;;;s6s20;s7s19s27s28;d16;s9s15;s8s22;s10;s11;s12;s17;s1;s2;s13;s14;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s35;s36;s37;/rC:0,1.0057,0;-4.9879,-1.8937,0;;1.736,-.0012,0;-3.2519,-1.8884,0;.868,-.4978,0;-4.1256,-.3767,0;1.7374,1.0057,0;-3.2543,-.8815,0;.868,1.5138,0;-4.118,-2.3882,0;-4.9917,-.888,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.5143,-.8772,0;-2.3834,-2.3871,0;-1.5118,-1.8842,0;-3.273,2.8769,0;-4.137,2.3733,0;.867,-2.4978,0;1.7327,-2.9983,0;3.4774,1.0034,0;1.7322,-3.9983,0;2.599,-2.4987,0;4.0803,2.6462,0;4.4619,.8278,0;-5.1328,1.3692,0;-3.1328,1.3775,0;.8675,-1.4978,0;-4.1328,1.3733,0;-2.3823,-3.3871,0;-2.3884,-.373,0;2.6052,1.5109,0;.8676,2.5138,0;-4.1147,-3.3882,0;-5.8611,-.3939,0;-.6452,-2.3832,0;-.4338,1.2544,0;-5.4196,-2.146,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.839,2.6287,0;-3.2751,3.3769,0;-4.571,2.6215,0;.4338,-2.7476,0;1.2322,-3.998,0;2.2322,-3.9985,0;1.7319,-4.4983,0;2.8488,-2.9318,0;2.3492,-2.0656,0;3.0322,-2.2489,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;-5.1307,.8692,0;-5.1349,1.8692,0;-5.6328,1.3671,0;-3.1308,.8775,0;-3.1349,1.8775,0;-2.6328,1.3795,0;.3675,-1.4975,0;1.3675,-1.4981,0;.4345,2.7636,0;-3.6809,-3.6368,0;-6.2924,-.6468,0;-.6446,-2.8832,0;

Duplicates ChEBI179727

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179727.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179727.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179727.sdf

Formula	C₃₀H₃₂O₇
MW	504.58
InChIKey	FAVGADQXPDBFQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	6.4389
PSA	120.36
MR	147.456
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.73639
PM7_Total_Energy_ev	-6182.68435
PM7_Electronic_Energy_ev	-62557.45681
PM7_Dipole_Debye	2.91109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	455.63
PM7_COSMO_Volue_cubic_ang	608.08
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	2.876885838150289
OPENEYE_Name	8-(1,1-dimethylallyl)-3,5,7-trihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]chromen-4-one
SMILES	c1c(c(c2c(c1O)OC(C=C2)(C)C)CC=C(C)C)c3c(c(=O)c4c(o3)c(c(cc4O)O)C(C=C)(C)C)O
Canonical_SMILES	C=CC(c1c(O)cc(c2c1oc(c1cc(O)c3c(c1CC=C(C)C)C=CC(O3)(C)C)c(c2=O)O)O)(C)C
InChI	1/C30H32O7/c1-8-29(4,5)23-20(32)14-19(31)22-24(34)25(35)27(36-28(22)23)18-13-21(33)26-17(11-12-30(6,7)37-26)16(18)10-9-15(2)3/h8-9,11-14,31-33,35H,1,10H2,2-7H3
InChI_3D	1S/C30H32O7/c1-8-29(4,5)23-20(32)14-19(31)22-24(34)25(35)27(36-28(22)23)18-13-21(33)26-17(11-12-30(6,7)37-26)16(18)10-9-15(2)3/h8-9,11-14,31-33,35H,1,10H2,2-7H3
AuxInfo	1/0/N:18,23,24,27,28,25,26,19,20,29,13,14,1,2,21,6,4,3,11,12,10,5,7,16,17,8,15,9,30,22,35,36,34,31,37,32,33/E:(2,3)(4,5)(6,7)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3d4;;s4;d5s7;s1d8;d2s5;s2d7;s4;d13;s3;s5;d15s16;;d18;;d20;s14;s21;s21;s22;s22;;;s6s20;s7s19s27s28;d16;s9s15;s8s22;s10;s11;s12;s17;s1;s2;s13;s14;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s35;s36;s37;/rC:0,1.0057,0;-4.9879,-1.8937,0;;1.736,-.0012,0;-3.2519,-1.8884,0;.868,-.4978,0;-4.1256,-.3767,0;1.7374,1.0057,0;-3.2543,-.8815,0;.868,1.5138,0;-4.118,-2.3882,0;-4.9917,-.888,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.5143,-.8772,0;-2.3834,-2.3871,0;-1.5118,-1.8842,0;-3.273,2.8769,0;-4.137,2.3733,0;.867,-2.4978,0;1.7327,-2.9983,0;3.4774,1.0034,0;1.7322,-3.9983,0;2.599,-2.4987,0;4.0803,2.6462,0;4.4619,.8278,0;-5.1328,1.3692,0;-3.1328,1.3775,0;.8675,-1.4978,0;-4.1328,1.3733,0;-2.3823,-3.3871,0;-2.3884,-.373,0;2.6052,1.5109,0;.8676,2.5138,0;-4.1147,-3.3882,0;-5.8611,-.3939,0;-.6452,-2.3832,0;-.4338,1.2544,0;-5.4196,-2.146,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.839,2.6287,0;-3.2751,3.3769,0;-4.571,2.6215,0;.4338,-2.7476,0;1.2322,-3.998,0;2.2322,-3.9985,0;1.7319,-4.4983,0;2.8488,-2.9318,0;2.3492,-2.0656,0;3.0322,-2.2489,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;-5.1307,.8692,0;-5.1349,1.8692,0;-5.6328,1.3671,0;-3.1308,.8775,0;-3.1349,1.8775,0;-2.6328,1.3795,0;.3675,-1.4975,0;1.3675,-1.4981,0;.4345,2.7636,0;-3.6809,-3.6368,0;-6.2924,-.6468,0;-.6446,-2.8832,0;
Duplicates	ChEBI179727
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179727.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179727.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179727.sdf