CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195290 (108429)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey IIAGASOFCPRGKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.5284

PSA 55.76

MR 71.0475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.83974

PM7_Total_Energy_ev -3267.27995

PM7_Electronic_Energy_ev -23048.84833

PM7_Dipole_Debye 0.99016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 276.11

PM7_COSMO_Volue_cubic_ang 309.27

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 2.791780881848336

OPENEYE_Name 1-[(3~{S},3~{a}~{S},9~{a}~{S})-5-hydroxy-3,9~{a}-dimethyl-2,3,3~{a},4-tetrahydrofuro[2,3-b]chromen-6-yl]ethanone

SMILES c1cc2c(c(c1C(=O)C)O)CC3C(COC3(O2)C)C

Canonical_SMILES C[C@@H]1CO[C@@]2([C@H]1Cc1c(O2)ccc(c1O)C(=O)C)C

InChI 1/C15H18O4/c1-8-7-18-15(3)12(8)6-11-13(19-15)5-4-10(9(2)16)14(11)17/h4-5,8,12,17H,6-7H2,1-3H3

InChI_3D 1S/C15H18O4/c1-8-7-18-15(3)12(8)6-11-13(19-15)5-4-10(9(2)16)14(11)17/h4-5,8,12,17H,6-7H2,1-3H3/t8-,12+,15+/m1/s1

AuxInfo 1/0/N:14,13,15,1,2,8,9,11,7,3,4,10,5,6,12,16,19,18,17/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;s4;;s8;s9s10;s10;s7;s11;s12;d7;s5s12;s9s12;s6;s1;s2;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:;.8679,-.4978,0;0,1.0057,0;1.7357,1.0057,0;1.7371,0,0;.8679,1.5135,0;-.8675,1.5032,0;2.6012,1.5124,0;5.0234,.501,0;3.4726,1.0054,0;4.4313,1.3165,0;3.4722,-.0024,0;-1.732,1.0007,0;3.7201,2.9155,0;3.6511,-1.7432,0;-.8704,2.5032,0;2.6037,-.4989,0;4.4307,-.3142,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;2.2787,1.8945,0;2.9227,1.8954,0;5.3951,.8354,0;5.3949,.1663,0;3.0391,.7562,0;4.8644,1.5664,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.4808,.5684,0;3.2632,2.7123,0;3.5169,3.3723,0;4.1769,3.1187,0;4.1485,-1.6921,0;3.1537,-1.7943,0;3.7022,-2.2406,0;.4349,2.7635,0;

Duplicates ChEBI195290

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195290.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	IIAGASOFCPRGKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.5284
PSA	55.76
MR	71.0475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.83974
PM7_Total_Energy_ev	-3267.27995
PM7_Electronic_Energy_ev	-23048.84833
PM7_Dipole_Debye	0.99016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	276.11
PM7_COSMO_Volue_cubic_ang	309.27
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	2.791780881848336
OPENEYE_Name	1-[(3~{S},3~{a}~{S},9~{a}~{S})-5-hydroxy-3,9~{a}-dimethyl-2,3,3~{a},4-tetrahydrofuro[2,3-b]chromen-6-yl]ethanone
SMILES	c1cc2c(c(c1C(=O)C)O)CC3C(COC3(O2)C)C
Canonical_SMILES	C[C@@H]1CO[C@@]2([C@H]1Cc1c(O2)ccc(c1O)C(=O)C)C
InChI	1/C15H18O4/c1-8-7-18-15(3)12(8)6-11-13(19-15)5-4-10(9(2)16)14(11)17/h4-5,8,12,17H,6-7H2,1-3H3
InChI_3D	1S/C15H18O4/c1-8-7-18-15(3)12(8)6-11-13(19-15)5-4-10(9(2)16)14(11)17/h4-5,8,12,17H,6-7H2,1-3H3/t8-,12+,15+/m1/s1
AuxInfo	1/0/N:14,13,15,1,2,8,9,11,7,3,4,10,5,6,12,16,19,18,17/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;s4;;s8;s9s10;s10;s7;s11;s12;d7;s5s12;s9s12;s6;s1;s2;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:;.8679,-.4978,0;0,1.0057,0;1.7357,1.0057,0;1.7371,0,0;.8679,1.5135,0;-.8675,1.5032,0;2.6012,1.5124,0;5.0234,.501,0;3.4726,1.0054,0;4.4313,1.3165,0;3.4722,-.0024,0;-1.732,1.0007,0;3.7201,2.9155,0;3.6511,-1.7432,0;-.8704,2.5032,0;2.6037,-.4989,0;4.4307,-.3142,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;2.2787,1.8945,0;2.9227,1.8954,0;5.3951,.8354,0;5.3949,.1663,0;3.0391,.7562,0;4.8644,1.5664,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.4808,.5684,0;3.2632,2.7123,0;3.5169,3.3723,0;4.1769,3.1187,0;4.1485,-1.6921,0;3.1537,-1.7943,0;3.7022,-2.2406,0;.4349,2.7635,0;
Duplicates	ChEBI195290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195290.sdf