CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179729 (95673)

Formula C₃₀H₃₂O₇

MW 504.58

InChIKey IZIAIFCTOOEOCV-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 10

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 3.66

logP 7.0409

PSA 124.27

MR 149.014

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.52572

PM7_Total_Energy_ev -6182.72024

PM7_Electronic_Energy_ev -59469.41637

PM7_Dipole_Debye 6.78248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 503.79

PM7_COSMO_Volue_cubic_ang 611.56

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.852672119171643

OPENEYE_Name 1,3,8,9-tetrahydroxy-2,4,7-tris(3-methylbut-2-enyl)benzofuro[2,3-b]chromen-11-one

SMILES c1c2c3c(oc2c(c(c1O)O)CC=C(C)C)oc4c(c3=O)c(c(c(c4CC=C(C)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1oc3c(c1c2=O)cc(c(c3CC=C(C)C)O)O)O)C

InChI 1/C30H32O7/c1-14(2)7-10-17-24(32)18(11-8-15(3)4)29-23(26(17)34)27(35)22-20-13-21(31)25(33)19(12-9-16(5)6)28(20)36-30(22)37-29/h7-9,13,31-34H,10-12H2,1-6H3

InChI_3D 1S/C30H32O7/c1-14(2)7-10-17-24(32)18(11-8-15(3)4)29-23(26(17)34)27(35)22-20-13-21(31)25(33)19(12-9-16(5)6)28(20)36-30(22)37-29/h7-9,13,31-34H,10-12H2,1-6H3

AuxInfo 1/0/N:26,27,24,25,22,23,18,17,16,30,29,28,1,21,20,19,7,6,5,2,10,3,4,13,12,11,15,8,9,14,34,37,36,35,31,32,33/E:(1,2)(3,4)(5,6)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s2d5;d4s6;s1;s4d7;s5d10;d6s7;d3;s3s4;;;;d16;d17;d18;s19;s19;s20;s20;s21;s21;s5s16;s6s17;s7s18;d15;s8s14;s9s14;s10;s11;s12;s13;s1;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;s37;/rC:6.0818,-1.5041,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;6.0808,.5048,0;.8719,.5038,0;.0042,-1.0111,0;5.2154,.0036,0;1.7424,.0018,0;6.9528,-1.0022,0;.8754,-1.5086,0;6.9498,.007,0;;3.4792,.0014,0;2.6102,-1.5042,0;6.0761,2.5048,0;.871,2.5038,0;-1.7234,-2.0188,0;6.9409,3.0068,0;.0048,3.0034,0;-1.7189,-3.0188,0;6.9385,4.0068,0;7.8081,2.5089,0;.0044,4.0034,0;-.861,2.5031,0;-2.5827,-3.5226,0;-.8507,-3.5149,0;6.0784,1.5048,0;.8715,1.5038,0;-.8596,-1.5149,0;2.6114,-2.5042,0;4.3407,.5126,0;2.6115,.5047,0;7.8194,-1.5013,0;.879,-2.5086,0;7.8142,.5098,0;-.8671,.498,0;6.0814,-2.0041,0;5.6425,2.7538,0;1.304,2.754,0;-2.1575,-1.7707,0;6.4385,4.0057,0;7.4385,4.008,0;6.9373,4.5068,0;8.0571,2.9425,0;7.5591,2.0753,0;8.2417,2.2599,0;.5044,4.0036,0;-.4956,4.0032,0;.0042,4.5034,0;-1.1112,2.936,0;-.6108,2.0702,0;-1.2939,2.2529,0;-2.8347,-3.0907,0;-2.3308,-3.9545,0;-3.0146,-3.7745,0;-1.0988,-3.949,0;-.6026,-3.0808,0;-.4166,-3.763,0;5.5784,1.5036,0;6.5784,1.506,0;1.3715,1.504,0;.3715,1.5036,0;-.6077,-1.9468,0;-1.1115,-1.083,0;8.2521,-1.2508,0;1.3129,-2.757,0;7.8126,1.0097,0;-1.2996,.2471,0;

Duplicates ChEBI179729

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179729.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179729.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179729.sdf

Formula	C₃₀H₃₂O₇
MW	504.58
InChIKey	IZIAIFCTOOEOCV-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	10
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	3.66
logP	7.0409
PSA	124.27
MR	149.014
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.52572
PM7_Total_Energy_ev	-6182.72024
PM7_Electronic_Energy_ev	-59469.41637
PM7_Dipole_Debye	6.78248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	503.79
PM7_COSMO_Volue_cubic_ang	611.56
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.852672119171643
OPENEYE_Name	1,3,8,9-tetrahydroxy-2,4,7-tris(3-methylbut-2-enyl)benzofuro[2,3-b]chromen-11-one
SMILES	c1c2c3c(oc2c(c(c1O)O)CC=C(C)C)oc4c(c3=O)c(c(c(c4CC=C(C)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1oc3c(c1c2=O)cc(c(c3CC=C(C)C)O)O)O)C
InChI	1/C30H32O7/c1-14(2)7-10-17-24(32)18(11-8-15(3)4)29-23(26(17)34)27(35)22-20-13-21(31)25(33)19(12-9-16(5)6)28(20)36-30(22)37-29/h7-9,13,31-34H,10-12H2,1-6H3
InChI_3D	1S/C30H32O7/c1-14(2)7-10-17-24(32)18(11-8-15(3)4)29-23(26(17)34)27(35)22-20-13-21(31)25(33)19(12-9-16(5)6)28(20)36-30(22)37-29/h7-9,13,31-34H,10-12H2,1-6H3
AuxInfo	1/0/N:26,27,24,25,22,23,18,17,16,30,29,28,1,21,20,19,7,6,5,2,10,3,4,13,12,11,15,8,9,14,34,37,36,35,31,32,33/E:(1,2)(3,4)(5,6)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s2d5;d4s6;s1;s4d7;s5d10;d6s7;d3;s3s4;;;;d16;d17;d18;s19;s19;s20;s20;s21;s21;s5s16;s6s17;s7s18;d15;s8s14;s9s14;s10;s11;s12;s13;s1;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;s37;/rC:6.0818,-1.5041,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;6.0808,.5048,0;.8719,.5038,0;.0042,-1.0111,0;5.2154,.0036,0;1.7424,.0018,0;6.9528,-1.0022,0;.8754,-1.5086,0;6.9498,.007,0;;3.4792,.0014,0;2.6102,-1.5042,0;6.0761,2.5048,0;.871,2.5038,0;-1.7234,-2.0188,0;6.9409,3.0068,0;.0048,3.0034,0;-1.7189,-3.0188,0;6.9385,4.0068,0;7.8081,2.5089,0;.0044,4.0034,0;-.861,2.5031,0;-2.5827,-3.5226,0;-.8507,-3.5149,0;6.0784,1.5048,0;.8715,1.5038,0;-.8596,-1.5149,0;2.6114,-2.5042,0;4.3407,.5126,0;2.6115,.5047,0;7.8194,-1.5013,0;.879,-2.5086,0;7.8142,.5098,0;-.8671,.498,0;6.0814,-2.0041,0;5.6425,2.7538,0;1.304,2.754,0;-2.1575,-1.7707,0;6.4385,4.0057,0;7.4385,4.008,0;6.9373,4.5068,0;8.0571,2.9425,0;7.5591,2.0753,0;8.2417,2.2599,0;.5044,4.0036,0;-.4956,4.0032,0;.0042,4.5034,0;-1.1112,2.936,0;-.6108,2.0702,0;-1.2939,2.2529,0;-2.8347,-3.0907,0;-2.3308,-3.9545,0;-3.0146,-3.7745,0;-1.0988,-3.949,0;-.6026,-3.0808,0;-.4166,-3.763,0;5.5784,1.5036,0;6.5784,1.506,0;1.3715,1.504,0;.3715,1.5036,0;-.6077,-1.9468,0;-1.1115,-1.083,0;8.2521,-1.2508,0;1.3129,-2.757,0;7.8126,1.0097,0;-1.2996,.2471,0;
Duplicates	ChEBI179729
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179729.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179729.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179729.sdf