CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185120 (99782)

Formula C₁₉H₂₀O₄

MW 312.36

InChIKey ATPDRDNAXQXSQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.6103

PSA 63.6

MR 89.1448

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.76832

PM7_Total_Energy_ev -3783.89394

PM7_Electronic_Energy_ev -27966.68817

PM7_Dipole_Debye 3.15532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 336.49

PM7_COSMO_Volue_cubic_ang 384.58

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -5.247

PM7_Electronigativity_ev 5.247

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 3.3066309152053805

OPENEYE_Name 3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(~{E})-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one

SMILES c1ccc(cc1)C=CC(=O)C2=C(C(=C(C(C2=O)(C)C)OC)C)O

Canonical_SMILES COC1=C(C)C(=C(C(=O)C1(C)C)C(=O)/C=C/c1ccccc1)O

InChI 1/C19H20O4/c1-12-16(21)15(17(22)19(2,3)18(12)23-4)14(20)11-10-13-8-6-5-7-9-13/h5-11,21H,1-4H3

InChI_3D 1S/C19H20O4/c1-12-16(21)15(17(22)19(2,3)18(12)23-4)14(20)11-10-13-8-6-5-7-9-13/h5-11,21H,1-4H3/b11-10+

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,12,13,8,6,14,7,9,11,10,15,21,22,20,23/E:(2,3)(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s6;w12;s7s13;s10s11;s8;s15;s15;;d11;d14;s9;s10s19;s1;s2;s3;s4;s5;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.7604,0;-2.5997,7.263,0;-1.7291,6.7604,0;-3.4731,6.7656,0;-2.5966,5.2579,0;0,3.7604,0;-.866,4.2604,0;-.866,5.2604,0;-3.4672,5.7605,0;-2.5945,9.013,0;-5.1918,6.0576,0;-3.8073,4.8201,0;-4.3391,8.2656,0;-2.5952,4.2579,0;0,5.7604,0;-.8624,7.2592,0;-4.3391,7.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.299,4.0104,0;-2.0945,9.0115,0;-3.0945,9.0145,0;-2.593,9.513,0;-5.1069,6.5503,0;-5.2767,5.5648,0;-5.6845,6.1425,0;-3.3372,4.65,0;-4.2775,4.9902,0;-3.9774,4.3499,0;-3.8391,8.2656,0;-4.8391,8.2656,0;-4.3391,8.7656,0;-.4297,7.0085,0;

Duplicates ChEBI185120

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185120.sdf

Formula	C₁₉H₂₀O₄
MW	312.36
InChIKey	ATPDRDNAXQXSQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.6103
PSA	63.6
MR	89.1448
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.76832
PM7_Total_Energy_ev	-3783.89394
PM7_Electronic_Energy_ev	-27966.68817
PM7_Dipole_Debye	3.15532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	336.49
PM7_COSMO_Volue_cubic_ang	384.58
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-5.247
PM7_Electronigativity_ev	5.247
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	3.3066309152053805
OPENEYE_Name	3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(~{E})-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
SMILES	c1ccc(cc1)C=CC(=O)C2=C(C(=C(C(C2=O)(C)C)OC)C)O
Canonical_SMILES	COC1=C(C)C(=C(C(=O)C1(C)C)C(=O)/C=C/c1ccccc1)O
InChI	1/C19H20O4/c1-12-16(21)15(17(22)19(2,3)18(12)23-4)14(20)11-10-13-8-6-5-7-9-13/h5-11,21H,1-4H3
InChI_3D	1S/C19H20O4/c1-12-16(21)15(17(22)19(2,3)18(12)23-4)14(20)11-10-13-8-6-5-7-9-13/h5-11,21H,1-4H3/b11-10+
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,12,13,8,6,14,7,9,11,10,15,21,22,20,23/E:(2,3)(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s6;w12;s7s13;s10s11;s8;s15;s15;;d11;d14;s9;s10s19;s1;s2;s3;s4;s5;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.7604,0;-2.5997,7.263,0;-1.7291,6.7604,0;-3.4731,6.7656,0;-2.5966,5.2579,0;0,3.7604,0;-.866,4.2604,0;-.866,5.2604,0;-3.4672,5.7605,0;-2.5945,9.013,0;-5.1918,6.0576,0;-3.8073,4.8201,0;-4.3391,8.2656,0;-2.5952,4.2579,0;0,5.7604,0;-.8624,7.2592,0;-4.3391,7.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.299,4.0104,0;-2.0945,9.0115,0;-3.0945,9.0145,0;-2.593,9.513,0;-5.1069,6.5503,0;-5.2767,5.5648,0;-5.6845,6.1425,0;-3.3372,4.65,0;-4.2775,4.9902,0;-3.9774,4.3499,0;-3.8391,8.2656,0;-4.8391,8.2656,0;-4.3391,8.7656,0;-.4297,7.0085,0;
Duplicates	ChEBI185120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185120.sdf