CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187795_s0 (102197)

Formula C₃₀H₂₆O₇

MW 498.53

InChIKey BPBNMDXSLVPNFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.9557

PSA 103.04

MR 139.935

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.38575

PM7_Total_Energy_ev -6101.0891

PM7_Electronic_Energy_ev -57799.73072

PM7_Dipole_Debye 6.21045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -2.222

PM7_COSMO_Area_square_ang 470.5

PM7_COSMO_Volue_cubic_ang 570.58

PM7_Electron_Affinity_ev 2.222

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 6.565

PM7_Global_Hardness_ev 3.2825

PM7_Global_Softness_ev 0.30464584920030463

PM7_Chemical_Potential_ev -5.5045

PM7_Electronigativity_ev 5.5045

PM7_Back_Donation_Energy_ev -0.820625

PM7_Electrophilicity_ev 4.615311538461539

OPENEYE_Name (12~{R})-17-hydroxy-12-isopropenyl-7,7,21,21-tetramethyl-8,20,26-trioxahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{16,25}.0^{19,24}]hexacosa-1(14),2(11),4(9),5,16,18,22,24-octaene-3,10,15-trione

SMILES c1c2c(c3c(c1O)c(=O)c4c(o3)C5=C(C(=O)C6=C(C5=O)C=CC(O6)(C)C)C(C4)C(=C)C)C=CC(O2)(C)C

Canonical_SMILES CC(=C)[C@H]1Cc2c(C3=C1C(=O)C1=C(C3=O)C=CC(O1)(C)C)oc1c(c2=O)c(O)cc2c1C=CC(O2)(C)C

InChI 1/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3

InChI_3D 1S/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3/t16-/m1/s1

AuxInfo 1/0/N:20,26,27,28,29,30,7,8,9,10,22,1,21,2,12,23,14,6,4,15,3,13,18,11,19,5,17,16,24,25,37,32,31,33,34,35,36/E:(3,4)(5,6)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;s2;;d7;d8;s3;s8;;s11;d13;d12;s13d14;s12s13;s15s16;;d20;s14;s15s21s22;s9;s10;s21;s24;s24;s25;s25;d11;d18;d19;s5s17;s4s24;s16s25;s6;s1;s7;s8;s9;s10;s20;s20;s22;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;/rC:1.7785,-1.9836,0;.0242,-2.0074,0;.921,-3.5122,0;.8891,-1.4948,0;.0382,-3.0151,0;1.7903,-2.9964,0;-.8491,-1.5201,0;-4.3021,-4.5517,0;-.866,-.5188,0;-5.172,-5.056,0;.9297,-4.5205,0;-3.428,-5.0516,0;-1.6853,-5.0431,0;.0615,-5.0311,0;-1.6809,-6.0567,0;-3.4272,-6.0618,0;-.8161,-4.5323,0;-2.56,-4.5455,0;-2.5532,-6.564,0;1.3138,-7.7129,0;.3299,-7.892,0;.0725,-6.0461,0;-.8023,-6.5576,0;;-5.1733,-6.067,0;-.007,-8.8335,0;-1.1447,1.3237,0;.6323,.7747,0;-5.7727,-7.7111,0;-6.8964,-5.7615,0;1.7999,-5.0133,0;-2.5653,-3.5455,0;-2.5506,-7.564,0;-.8263,-3.5285,0;.8766,-.4918,0;-4.3,-6.5714,0;2.6622,-3.4862,0;2.2074,-1.7265,0;-1.2781,-1.7769,0;-4.3036,-4.0517,0;-1.3031,-.276,0;-5.6051,-4.8061,0;1.6372,-8.0942,0;1.4822,-7.2422,0;.5641,-5.9548,0;.2469,-6.5147,0;-1.1216,-6.9424,0;.4638,-9.002,0;-.4777,-8.6651,0;-.1754,-9.3043,0;-.7665,1.6508,0;-1.5229,.9967,0;-1.4717,1.7019,0;.245,1.0909,0;1.0197,.4586,0;.9485,1.1621,0;-5.303,-7.8824,0;-6.2425,-7.5399,0;-5.944,-8.1809,0;-6.8092,-5.2692,0;-6.9837,-6.2539,0;-7.3888,-5.6743,0;3.0922,-3.2311,0;

Duplicates ChEBI187795_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187795_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187795_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187795_s0.sdf

Formula	C₃₀H₂₆O₇
MW	498.53
InChIKey	BPBNMDXSLVPNFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.9557
PSA	103.04
MR	139.935
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.38575
PM7_Total_Energy_ev	-6101.0891
PM7_Electronic_Energy_ev	-57799.73072
PM7_Dipole_Debye	6.21045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-2.222
PM7_COSMO_Area_square_ang	470.5
PM7_COSMO_Volue_cubic_ang	570.58
PM7_Electron_Affinity_ev	2.222
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	6.565
PM7_Global_Hardness_ev	3.2825
PM7_Global_Softness_ev	0.30464584920030463
PM7_Chemical_Potential_ev	-5.5045
PM7_Electronigativity_ev	5.5045
PM7_Back_Donation_Energy_ev	-0.820625
PM7_Electrophilicity_ev	4.615311538461539
OPENEYE_Name	(12~{R})-17-hydroxy-12-isopropenyl-7,7,21,21-tetramethyl-8,20,26-trioxahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{16,25}.0^{19,24}]hexacosa-1(14),2(11),4(9),5,16,18,22,24-octaene-3,10,15-trione
SMILES	c1c2c(c3c(c1O)c(=O)c4c(o3)C5=C(C(=O)C6=C(C5=O)C=CC(O6)(C)C)C(C4)C(=C)C)C=CC(O2)(C)C
Canonical_SMILES	CC(=C)[C@H]1Cc2c(C3=C1C(=O)C1=C(C3=O)C=CC(O1)(C)C)oc1c(c2=O)c(O)cc2c1C=CC(O2)(C)C
InChI	1/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3
InChI_3D	1S/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3/t16-/m1/s1
AuxInfo	1/0/N:20,26,27,28,29,30,7,8,9,10,22,1,21,2,12,23,14,6,4,15,3,13,18,11,19,5,17,16,24,25,37,32,31,33,34,35,36/E:(3,4)(5,6)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;s2;;d7;d8;s3;s8;;s11;d13;d12;s13d14;s12s13;s15s16;;d20;s14;s15s21s22;s9;s10;s21;s24;s24;s25;s25;d11;d18;d19;s5s17;s4s24;s16s25;s6;s1;s7;s8;s9;s10;s20;s20;s22;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;/rC:1.7785,-1.9836,0;.0242,-2.0074,0;.921,-3.5122,0;.8891,-1.4948,0;.0382,-3.0151,0;1.7903,-2.9964,0;-.8491,-1.5201,0;-4.3021,-4.5517,0;-.866,-.5188,0;-5.172,-5.056,0;.9297,-4.5205,0;-3.428,-5.0516,0;-1.6853,-5.0431,0;.0615,-5.0311,0;-1.6809,-6.0567,0;-3.4272,-6.0618,0;-.8161,-4.5323,0;-2.56,-4.5455,0;-2.5532,-6.564,0;1.3138,-7.7129,0;.3299,-7.892,0;.0725,-6.0461,0;-.8023,-6.5576,0;;-5.1733,-6.067,0;-.007,-8.8335,0;-1.1447,1.3237,0;.6323,.7747,0;-5.7727,-7.7111,0;-6.8964,-5.7615,0;1.7999,-5.0133,0;-2.5653,-3.5455,0;-2.5506,-7.564,0;-.8263,-3.5285,0;.8766,-.4918,0;-4.3,-6.5714,0;2.6622,-3.4862,0;2.2074,-1.7265,0;-1.2781,-1.7769,0;-4.3036,-4.0517,0;-1.3031,-.276,0;-5.6051,-4.8061,0;1.6372,-8.0942,0;1.4822,-7.2422,0;.5641,-5.9548,0;.2469,-6.5147,0;-1.1216,-6.9424,0;.4638,-9.002,0;-.4777,-8.6651,0;-.1754,-9.3043,0;-.7665,1.6508,0;-1.5229,.9967,0;-1.4717,1.7019,0;.245,1.0909,0;1.0197,.4586,0;.9485,1.1621,0;-5.303,-7.8824,0;-6.2425,-7.5399,0;-5.944,-8.1809,0;-6.8092,-5.2692,0;-6.9837,-6.2539,0;-7.3888,-5.6743,0;3.0922,-3.2311,0;
Duplicates	ChEBI187795_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187795_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187795_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187795_s0.sdf