CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3328 (1175)

Formula C₂₆H₂₄O₅

MW 416.47

InChIKey PMBLOLOJQZPEND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 5.8017

PSA 65.74

MR 122.675

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.43373

PM7_Total_Energy_ev -4992.40131

PM7_Electronic_Energy_ev -45110.99462

PM7_Dipole_Debye 7.44878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 403.55

PM7_COSMO_Volue_cubic_ang 503.91

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 3.1337467287989136

OPENEYE_Name 5-methoxy-2,2-dimethyl-6-[(~{E})-2-methylbut-2-enoyl]-10-phenyl-pyrano[2,3-f]chromen-8-one

SMILES c1ccc(cc1)c2c3c4c(c(c(c3oc(=O)c2)C(=O)C(=CC)C)OC)C=CC(O4)(C)C

Canonical_SMILES C/C=C(/C(=O)c1c(OC)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)C

InChI 1/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3

InChI_3D 1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+

AuxInfo 1/0/N:22,23,24,25,26,18,1,2,3,4,5,13,15,14,20,6,8,16,17,7,9,19,12,10,11,21,27,28,31,29,30/E:(3,4)(8,9)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s8;;d13;s6s7d14;s14;;s9;w18s19;s15;s18;s20;s21;s21;;d17;d19;s11s17;s10s21;s12s26;s1;s2;s3;s4;s5;s13;s14;s15;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.669,-4.1183,0;-2.669,-4.117,0;-1.1629,-3.2558,0;-3.168,-3.2444,0;-1.6618,-2.3832,0;-2.6669,-2.3731,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.0211,1.761,0;-2.0212,.0035,0;-3.5316,.888,0;-2.0126,1.7601,0;-.5031,.8809,0;-4.5433,-.8462,0;;-3.5356,-.8539,0;-5.0414,.0275,0;-5.3884,4.1502,0;-3.8912,3.2794,0;-4.8912,3.2826,0;-.5086,-.8754,0;-6.3884,4.1534,0;-5.394,2.4182,0;1.1337,-1.48,0;-.6868,-1.8594,0;-.1312,3.2677,0;-6.0414,.0345,0;-3.3884,4.1438,0;-4.5316,.8935,0;-1.5202,-.8698,0;-1.1312,3.2719,0;-1.4208,-4.5524,0;-2.9202,-4.5494,0;-.6629,-3.2586,0;-3.668,-3.2438,0;-1.4088,-1.952,0;-.2525,1.3136,0;-4.7961,-1.2776,0;.5,-.0019,0;-5.137,4.5824,0;-6.39,3.6534,0;-6.3868,4.6534,0;-6.8884,4.155,0;-5.8262,2.6695,0;-4.9618,2.1668,0;-5.6454,1.986,0;.9609,-1.9492,0;1.3064,-1.0107,0;1.6029,-1.6527,0;-.1948,-1.9485,0;-1.1788,-1.7703,0;-.7759,-2.3514,0;-.1291,3.7677,0;-.1333,2.7677,0;.3688,3.2656,0;

Duplicates ChEBI3328

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3328.sdf

Formula	C₂₆H₂₄O₅
MW	416.47
InChIKey	PMBLOLOJQZPEND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	5.8017
PSA	65.74
MR	122.675
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.43373
PM7_Total_Energy_ev	-4992.40131
PM7_Electronic_Energy_ev	-45110.99462
PM7_Dipole_Debye	7.44878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	403.55
PM7_COSMO_Volue_cubic_ang	503.91
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	3.1337467287989136
OPENEYE_Name	5-methoxy-2,2-dimethyl-6-[(~{E})-2-methylbut-2-enoyl]-10-phenyl-pyrano[2,3-f]chromen-8-one
SMILES	c1ccc(cc1)c2c3c4c(c(c(c3oc(=O)c2)C(=O)C(=CC)C)OC)C=CC(O4)(C)C
Canonical_SMILES	C/C=C(/C(=O)c1c(OC)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)C
InChI	1/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3
InChI_3D	1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+
AuxInfo	1/0/N:22,23,24,25,26,18,1,2,3,4,5,13,15,14,20,6,8,16,17,7,9,19,12,10,11,21,27,28,31,29,30/E:(3,4)(8,9)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s8;;d13;s6s7d14;s14;;s9;w18s19;s15;s18;s20;s21;s21;;d17;d19;s11s17;s10s21;s12s26;s1;s2;s3;s4;s5;s13;s14;s15;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.669,-4.1183,0;-2.669,-4.117,0;-1.1629,-3.2558,0;-3.168,-3.2444,0;-1.6618,-2.3832,0;-2.6669,-2.3731,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.0211,1.761,0;-2.0212,.0035,0;-3.5316,.888,0;-2.0126,1.7601,0;-.5031,.8809,0;-4.5433,-.8462,0;;-3.5356,-.8539,0;-5.0414,.0275,0;-5.3884,4.1502,0;-3.8912,3.2794,0;-4.8912,3.2826,0;-.5086,-.8754,0;-6.3884,4.1534,0;-5.394,2.4182,0;1.1337,-1.48,0;-.6868,-1.8594,0;-.1312,3.2677,0;-6.0414,.0345,0;-3.3884,4.1438,0;-4.5316,.8935,0;-1.5202,-.8698,0;-1.1312,3.2719,0;-1.4208,-4.5524,0;-2.9202,-4.5494,0;-.6629,-3.2586,0;-3.668,-3.2438,0;-1.4088,-1.952,0;-.2525,1.3136,0;-4.7961,-1.2776,0;.5,-.0019,0;-5.137,4.5824,0;-6.39,3.6534,0;-6.3868,4.6534,0;-6.8884,4.155,0;-5.8262,2.6695,0;-4.9618,2.1668,0;-5.6454,1.986,0;.9609,-1.9492,0;1.3064,-1.0107,0;1.6029,-1.6527,0;-.1948,-1.9485,0;-1.1788,-1.7703,0;-.7759,-2.3514,0;-.1291,3.7677,0;-.1333,2.7677,0;.3688,3.2656,0;
Duplicates	ChEBI3328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3328.sdf