CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194450_s0 (2537060)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey BYLCEORICJQSSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.8634

PSA 50.44

MR 50.3338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.35242

PM7_Total_Energy_ev -2302.90411

PM7_Electronic_Energy_ev -12846.48143

PM7_Dipole_Debye 4.2904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 224.86

PM7_COSMO_Volue_cubic_ang 230.61

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 9.05

PM7_Global_Hardness_ev 4.525

PM7_Global_Softness_ev 0.22099447513812154

PM7_Chemical_Potential_ev -5.438

PM7_Electronigativity_ev 5.438

PM7_Back_Donation_Energy_ev -1.13125

PM7_Electrophilicity_ev 3.267607071823204

OPENEYE_Name 6-[(1~{S})-1-hydroxypentyl]pyran-2-one

SMILES c1cc(=O)oc(c1)C(CCCC)O

Canonical_SMILES CCCC[C@@H](c1cccc(=O)o1)O

InChI 1/C10H14O3/c1-2-3-5-8(11)9-6-4-7-10(12)13-9/h4,6-8,11H,2-3,5H2,1H3

InChI_3D 1S/C10H14O3/c1-2-3-5-8(11)9-6-4-7-10(12)13-9/h4,6-8,11H,2-3,5H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:6,7,8,1,9,3,2,10,4,5,13,11,12/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s7;s8;s4s9;d5;s4s5;s10;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-.2548,5.4701,0;.2427,4.6026,0;.7401,3.7351,0;1.2376,2.8676,0;1.735,2.0001,0;-1.735,2.0001,0;0,2.0104,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.6885,5.2214,0;.179,5.7189,0;-.5035,5.9039,0;-.1911,4.3539,0;.6764,4.8514,0;.3064,3.4864,0;1.1739,3.9839,0;.8038,2.6189,0;1.6713,3.1164,0;2.1687,2.2489,0;2.7324,1.1312,0;

Duplicates CHEMBL5194450_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194450_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194450_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194450_s0.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	BYLCEORICJQSSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.8634
PSA	50.44
MR	50.3338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.35242
PM7_Total_Energy_ev	-2302.90411
PM7_Electronic_Energy_ev	-12846.48143
PM7_Dipole_Debye	4.2904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	224.86
PM7_COSMO_Volue_cubic_ang	230.61
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	9.05
PM7_Global_Hardness_ev	4.525
PM7_Global_Softness_ev	0.22099447513812154
PM7_Chemical_Potential_ev	-5.438
PM7_Electronigativity_ev	5.438
PM7_Back_Donation_Energy_ev	-1.13125
PM7_Electrophilicity_ev	3.267607071823204
OPENEYE_Name	6-[(1~{S})-1-hydroxypentyl]pyran-2-one
SMILES	c1cc(=O)oc(c1)C(CCCC)O
Canonical_SMILES	CCCC[C@@H](c1cccc(=O)o1)O
InChI	1/C10H14O3/c1-2-3-5-8(11)9-6-4-7-10(12)13-9/h4,6-8,11H,2-3,5H2,1H3
InChI_3D	1S/C10H14O3/c1-2-3-5-8(11)9-6-4-7-10(12)13-9/h4,6-8,11H,2-3,5H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:6,7,8,1,9,3,2,10,4,5,13,11,12/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s7;s8;s4s9;d5;s4s5;s10;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-.2548,5.4701,0;.2427,4.6026,0;.7401,3.7351,0;1.2376,2.8676,0;1.735,2.0001,0;-1.735,2.0001,0;0,2.0104,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.6885,5.2214,0;.179,5.7189,0;-.5035,5.9039,0;-.1911,4.3539,0;.6764,4.8514,0;.3064,3.4864,0;1.1739,3.9839,0;.8038,2.6189,0;1.6713,3.1164,0;2.1687,2.2489,0;2.7324,1.1312,0;
Duplicates	CHEMBL5194450_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194450_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194450_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194450_s0.sdf