CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183514 (98326)

Formula C₂₁H₁₈O₄

MW 334.37

InChIKey JJAWGNIQEOFURP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.9409

PSA 52.58

MR 97.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.9047

PM7_Total_Energy_ev -4001.71944

PM7_Electronic_Energy_ev -28853.26722

PM7_Dipole_Debye 6.16249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 363.98

PM7_COSMO_Volue_cubic_ang 399.82

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.4305808383233534

OPENEYE_Name 4-(4-phenylbutoxy)furo[3,2-g]chromen-7-one

SMILES c1ccc(cc1)CCCCOc2c3ccoc3cc4c2ccc(=O)o4

Canonical_SMILES O=c1ccc2c(o1)cc1c(c2OCCCCc2ccccc2)cco1

InChI 1/C21H18O4/c22-20-10-9-16-19(25-20)14-18-17(11-13-23-18)21(16)24-12-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-11,13-14H,4-5,8,12H2

InChI_3D 1S/C21H18O4/c22-20-10-9-16-19(25-20)14-18-17(11-13-23-18)21(16)24-12-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-11,13-14H,4-5,8,12H2

AuxInfo 1/0/N:1,2,3,19,20,4,5,18,15,16,6,21,8,7,11,10,9,12,13,17,14,22,23,25,24/E:(2,3)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;;d4s5;d7s9;s7d10;d9s10;s10;d15;s16;s11;s18;s19;s20;d17;s8s12;s13s17;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;/rC:8.6758,-5.0234,0;7.8106,-5.5249,0;8.6798,-4.0233,0;6.9406,-5.0214,0;7.8098,-3.5198,0;4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;6.9358,-4.0162,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;6.0704,-3.5153,0;5.2049,-3.0143,0;4.3394,-2.5133,0;3.474,-2.0124,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;9.1085,-5.2738,0;7.8108,-6.0249,0;9.1134,-3.7745,0;6.5081,-5.2722,0;7.8118,-3.0198,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.8199,-3.948,0;6.3208,-3.0825,0;4.9544,-3.447,0;5.4554,-2.5816,0;4.0889,-2.9461,0;4.5899,-2.0806,0;3.2235,-2.4451,0;3.7244,-1.5796,0;

Duplicates ChEBI183514

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183514.sdf

Formula	C₂₁H₁₈O₄
MW	334.37
InChIKey	JJAWGNIQEOFURP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.9409
PSA	52.58
MR	97.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.9047
PM7_Total_Energy_ev	-4001.71944
PM7_Electronic_Energy_ev	-28853.26722
PM7_Dipole_Debye	6.16249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	363.98
PM7_COSMO_Volue_cubic_ang	399.82
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.4305808383233534
OPENEYE_Name	4-(4-phenylbutoxy)furo[3,2-g]chromen-7-one
SMILES	c1ccc(cc1)CCCCOc2c3ccoc3cc4c2ccc(=O)o4
Canonical_SMILES	O=c1ccc2c(o1)cc1c(c2OCCCCc2ccccc2)cco1
InChI	1/C21H18O4/c22-20-10-9-16-19(25-20)14-18-17(11-13-23-18)21(16)24-12-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-11,13-14H,4-5,8,12H2
InChI_3D	1S/C21H18O4/c22-20-10-9-16-19(25-20)14-18-17(11-13-23-18)21(16)24-12-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-11,13-14H,4-5,8,12H2
AuxInfo	1/0/N:1,2,3,19,20,4,5,18,15,16,6,21,8,7,11,10,9,12,13,17,14,22,23,25,24/E:(2,3)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;;d4s5;d7s9;s7d10;d9s10;s10;d15;s16;s11;s18;s19;s20;d17;s8s12;s13s17;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;/rC:8.6758,-5.0234,0;7.8106,-5.5249,0;8.6798,-4.0233,0;6.9406,-5.0214,0;7.8098,-3.5198,0;4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;6.9358,-4.0162,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;6.0704,-3.5153,0;5.2049,-3.0143,0;4.3394,-2.5133,0;3.474,-2.0124,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;9.1085,-5.2738,0;7.8108,-6.0249,0;9.1134,-3.7745,0;6.5081,-5.2722,0;7.8118,-3.0198,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.8199,-3.948,0;6.3208,-3.0825,0;4.9544,-3.447,0;5.4554,-2.5816,0;4.0889,-2.9461,0;4.5899,-2.0806,0;3.2235,-2.4451,0;3.7244,-1.5796,0;
Duplicates	ChEBI183514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183514.sdf