CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178327_t0 (94456)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey BACYSGZEZYMOBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.1681

PSA 72.83

MR 76.0688

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.09316

PM7_Total_Energy_ev -3627.73024

PM7_Electronic_Energy_ev -23526.85013

PM7_Dipole_Debye 3.10572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.642

PM7_COSMO_Area_square_ang 308.58

PM7_COSMO_Volue_cubic_ang 329.94

PM7_Electron_Affinity_ev 1.642

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 3.869222400857449

OPENEYE_Name 4-hydroxy-2,3-dimethoxy-5-[(~{E})-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one

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

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

InChI 1/C16H14O5/c1-20-15-13(18)12(14(19)16(15)21-2)11(17)9-8-10-6-4-3-5-7-10/h3-9,18H,1-2H3

InChI_3D 1S/C16H14O5/c1-20-15-13(18)12(14(19)16(15)21-2)11(17)9-8-10-6-4-3-5-7-10/h3-9,18H,1-2H3/b9-8+

AuxInfo 1/0/N:15,16,1,2,3,4,5,12,13,6,14,7,8,11,9,10,18,19,17,20,21/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;d9;s7s10;s6;w12;s7s13;;;d11;d14;s8;s9s15;s10s16;s1;s2;s3;s4;s5;s12;s13;s15;s15;s15;s16;s16;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.0104,0;-1.838,6.0062,0;-2.8176,6.2154,0;-3.319,5.345,0;-2.6462,4.6049,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-4.2189,7.2334,0;-4.7173,4.3229,0;-2.8524,3.6264,0;0,5.0104,0;-1.095,6.6754,0;-3.2243,7.1289,0;-4.3132,5.2376,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-4.2711,6.7362,0;-4.1666,7.7307,0;-4.7161,7.2857,0;-4.26,4.1209,0;-5.1747,4.525,0;-4.9194,3.8656,0;-1.1991,7.1645,0;

Duplicates ChEBI178327_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t0.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	BACYSGZEZYMOBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.1681
PSA	72.83
MR	76.0688
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.09316
PM7_Total_Energy_ev	-3627.73024
PM7_Electronic_Energy_ev	-23526.85013
PM7_Dipole_Debye	3.10572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.642
PM7_COSMO_Area_square_ang	308.58
PM7_COSMO_Volue_cubic_ang	329.94
PM7_Electron_Affinity_ev	1.642
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	3.869222400857449
OPENEYE_Name	4-hydroxy-2,3-dimethoxy-5-[(~{E})-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one
SMILES	c1ccc(cc1)C=CC(=O)C2=C(C(=C(C2=O)OC)OC)O
Canonical_SMILES	COC1=C(OC)C(=C(C1=O)C(=O)/C=C/c1ccccc1)O
InChI	1/C16H14O5/c1-20-15-13(18)12(14(19)16(15)21-2)11(17)9-8-10-6-4-3-5-7-10/h3-9,18H,1-2H3
InChI_3D	1S/C16H14O5/c1-20-15-13(18)12(14(19)16(15)21-2)11(17)9-8-10-6-4-3-5-7-10/h3-9,18H,1-2H3/b9-8+
AuxInfo	1/0/N:15,16,1,2,3,4,5,12,13,6,14,7,8,11,9,10,18,19,17,20,21/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;d9;s7s10;s6;w12;s7s13;;;d11;d14;s8;s9s15;s10s16;s1;s2;s3;s4;s5;s12;s13;s15;s15;s15;s16;s16;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.0104,0;-1.838,6.0062,0;-2.8176,6.2154,0;-3.319,5.345,0;-2.6462,4.6049,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-4.2189,7.2334,0;-4.7173,4.3229,0;-2.8524,3.6264,0;0,5.0104,0;-1.095,6.6754,0;-3.2243,7.1289,0;-4.3132,5.2376,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-4.2711,6.7362,0;-4.1666,7.7307,0;-4.7161,7.2857,0;-4.26,4.1209,0;-5.1747,4.525,0;-4.9194,3.8656,0;-1.1991,7.1645,0;
Duplicates	ChEBI178327_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t0.sdf