CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4714 (1893)

Formula C₃₂H₂₄O₅

MW 488.54

InChIKey FWKBXSPDFCAHFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.67

logP 7.7427

PSA 61.81

MR 145.294

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.98592

PM7_Total_Energy_ev -5728.82559

PM7_Electronic_Energy_ev -54805.93756

PM7_Dipole_Debye 9.93649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 459.52

PM7_COSMO_Volue_cubic_ang 565.78

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 3.2483457039557635

OPENEYE_Name (5~{S})-9-methoxy-14-methyl-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one

SMILES c1ccc(cc1)c2cc3c4c(cc(c5c4OC(CC5)c6ccccc6)OC)oc7c3c(o2)cc(=O)c7C

Canonical_SMILES COc1cc2oc3c4c(c2c2c1CC[C@H](O2)c1ccccc1)cc(oc4cc(=O)c3C)c1ccccc1

InChI 1/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3

InChI_3D 1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1

AuxInfo 1/0/N:31,32,2,1,5,6,3,4,9,10,7,8,28,29,19,20,11,24,14,12,15,21,27,30,22,18,25,16,23,13,26,17,33,37,36,35,34/E:(5,6)(7,8)(9,10)(11,12)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;;d9s10;;d11s13;d13s15;s11d15;;;s13s19;s12d19;d21;;d20s23;s23d24;s20s24;s15;s28;s14s29;s24;;d27;s16s26;s17s30;s22s25;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;/rC:4.3684,3.5038,0;-1.5496,3.3817,0;5.2365,3.0073,0;3.5015,3.0053,0;-.5657,3.5607,0;-1.8919,2.4421,0;5.2376,2.0021,0;3.5026,2.0001,0;.0824,2.7924,0;-1.2438,1.6737,0;1.7532,-3.0455,0;4.3707,1.4934,0;2.6333,-1.5216,0;-.2533,1.845,0;.8763,-1.5219,0;2.6341,-2.5298,0;1.7578,-1.0164,0;.8743,-2.5359,0;3.502,-.0105,0;6.114,-1.5183,0;3.5011,-1.014,0;4.3718,.4934,0;4.373,-1.5221,0;5.2425,-3.0322,0;5.2463,-1.0212,0;4.3725,-2.528,0;6.116,-2.5301,0;-.0014,-1.0171,0;;.875,.5073,0;5.2407,-4.0322,0;.0054,-4.0342,0;6.982,-3.0301,0;3.5029,-3.0305,0;1.7544,.0044,0;5.2494,-.0124,0;.0073,-3.0342,0;4.3679,4.0038,0;-1.872,3.7639,0;5.6689,3.2584,0;3.0686,3.2555,0;-.3966,4.0313,0;-2.3842,2.3547,0;5.6716,1.7538,0;3.0691,1.7509,0;.5743,2.8819,0;-1.415,1.2039,0;1.7542,-3.5455,0;3.0689,.2394,0;6.5463,-1.2671,0;-.1721,-1.4871,0;-.4938,-.9301,0;-.4924,-.0867,0;-.1714,.4697,0;1.1951,.8914,0;5.7407,-4.0331,0;4.7407,-4.0313,0;5.2398,-4.5322,0;.5054,-4.0352,0;-.4946,-4.0333,0;.0045,-4.5342,0;

Duplicates ChEBI4714

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4714.sdf

Formula	C₃₂H₂₄O₅
MW	488.54
InChIKey	FWKBXSPDFCAHFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.67
logP	7.7427
PSA	61.81
MR	145.294
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.98592
PM7_Total_Energy_ev	-5728.82559
PM7_Electronic_Energy_ev	-54805.93756
PM7_Dipole_Debye	9.93649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	459.52
PM7_COSMO_Volue_cubic_ang	565.78
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	3.2483457039557635
OPENEYE_Name	(5~{S})-9-methoxy-14-methyl-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one
SMILES	c1ccc(cc1)c2cc3c4c(cc(c5c4OC(CC5)c6ccccc6)OC)oc7c3c(o2)cc(=O)c7C
Canonical_SMILES	COc1cc2oc3c4c(c2c2c1CC[C@H](O2)c1ccccc1)cc(oc4cc(=O)c3C)c1ccccc1
InChI	1/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3
InChI_3D	1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1
AuxInfo	1/0/N:31,32,2,1,5,6,3,4,9,10,7,8,28,29,19,20,11,24,14,12,15,21,27,30,22,18,25,16,23,13,26,17,33,37,36,35,34/E:(5,6)(7,8)(9,10)(11,12)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;;d9s10;;d11s13;d13s15;s11d15;;;s13s19;s12d19;d21;;d20s23;s23d24;s20s24;s15;s28;s14s29;s24;;d27;s16s26;s17s30;s22s25;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;/rC:4.3684,3.5038,0;-1.5496,3.3817,0;5.2365,3.0073,0;3.5015,3.0053,0;-.5657,3.5607,0;-1.8919,2.4421,0;5.2376,2.0021,0;3.5026,2.0001,0;.0824,2.7924,0;-1.2438,1.6737,0;1.7532,-3.0455,0;4.3707,1.4934,0;2.6333,-1.5216,0;-.2533,1.845,0;.8763,-1.5219,0;2.6341,-2.5298,0;1.7578,-1.0164,0;.8743,-2.5359,0;3.502,-.0105,0;6.114,-1.5183,0;3.5011,-1.014,0;4.3718,.4934,0;4.373,-1.5221,0;5.2425,-3.0322,0;5.2463,-1.0212,0;4.3725,-2.528,0;6.116,-2.5301,0;-.0014,-1.0171,0;;.875,.5073,0;5.2407,-4.0322,0;.0054,-4.0342,0;6.982,-3.0301,0;3.5029,-3.0305,0;1.7544,.0044,0;5.2494,-.0124,0;.0073,-3.0342,0;4.3679,4.0038,0;-1.872,3.7639,0;5.6689,3.2584,0;3.0686,3.2555,0;-.3966,4.0313,0;-2.3842,2.3547,0;5.6716,1.7538,0;3.0691,1.7509,0;.5743,2.8819,0;-1.415,1.2039,0;1.7542,-3.5455,0;3.0689,.2394,0;6.5463,-1.2671,0;-.1721,-1.4871,0;-.4938,-.9301,0;-.4924,-.0867,0;-.1714,.4697,0;1.1951,.8914,0;5.7407,-4.0331,0;4.7407,-4.0313,0;5.2398,-4.5322,0;.5054,-4.0352,0;-.4946,-4.0333,0;.0045,-4.5342,0;
Duplicates	ChEBI4714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4714.sdf