CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194341_s0_p0 (2536948)

Formula C₁₆H₂₁NO₃

MW 275.35

InChIKey ATAKBJSEFRKNRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.0729

PSA 49.77

MR 80.0813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.46378

PM7_Total_Energy_ev -3320.66273

PM7_Electronic_Energy_ev -23433.99098

PM7_Dipole_Debye 3.85564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 311.48

PM7_COSMO_Volue_cubic_ang 344.97

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.8748664953499756

OPENEYE_Name (3~{S})-3-[3-(4-hydroxy-1-piperidyl)propyl]-3~{H}-isobenzofuran-1-one

SMILES c1ccc2c(c1)C(=O)OC2CCCN3CCC(CC3)O

Canonical_SMILES O[C@@H]1CCN(CC1)CCC[C@@H]1OC(=O)c2c1cccc2

InChI 1/C16H21NO3/c18-12-7-10-17(11-8-12)9-3-6-15-13-4-1-2-5-14(13)16(19)20-15/h1-2,4-5,12,15,18H,3,6-11H2

InChI_3D 1S/C16H21NO3/c18-12-7-10-17(11-8-12)9-3-6-15-13-4-1-2-5-14(13)16(19)20-15/h1-2,4-5,12,15,18H,3,6-11H2/t15-/m0/s1

AuxInfo 1/0/N:2,1,15,4,3,14,8,9,16,10,11,13,6,5,12,7,17,20,18,19/E:(7,8)(10,11)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;s6;s8s9;s12;s14;s15;s10s11s16;d7;s7s12;s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s20;/rC:.2066,9.7517,0;1.0776,9.2488,0;-.6586,9.249,0;1.0834,8.2431,0;-.6626,8.2489,0;.2096,7.7454,0;-1.4111,7.5751,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,6.7604,0;;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-2.3892,7.7831,0;-1.0015,6.655,0;1.1236,-1.3417,0;.2059,10.2517,0;1.5099,9.5,0;-1.0915,9.4992,0;1.5165,7.9931,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4973,6.7081,0;-.321,-.3833,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.9521,-1.8113,0;

Duplicates CHEMBL5194341_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p0.sdf

Formula	C₁₆H₂₁NO₃
MW	275.35
InChIKey	ATAKBJSEFRKNRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.0729
PSA	49.77
MR	80.0813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.46378
PM7_Total_Energy_ev	-3320.66273
PM7_Electronic_Energy_ev	-23433.99098
PM7_Dipole_Debye	3.85564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	311.48
PM7_COSMO_Volue_cubic_ang	344.97
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.8748664953499756
OPENEYE_Name	(3~{S})-3-[3-(4-hydroxy-1-piperidyl)propyl]-3~{H}-isobenzofuran-1-one
SMILES	c1ccc2c(c1)C(=O)OC2CCCN3CCC(CC3)O
Canonical_SMILES	O[C@@H]1CCN(CC1)CCC[C@@H]1OC(=O)c2c1cccc2
InChI	1/C16H21NO3/c18-12-7-10-17(11-8-12)9-3-6-15-13-4-1-2-5-14(13)16(19)20-15/h1-2,4-5,12,15,18H,3,6-11H2
InChI_3D	1S/C16H21NO3/c18-12-7-10-17(11-8-12)9-3-6-15-13-4-1-2-5-14(13)16(19)20-15/h1-2,4-5,12,15,18H,3,6-11H2/t15-/m0/s1
AuxInfo	1/0/N:2,1,15,4,3,14,8,9,16,10,11,13,6,5,12,7,17,20,18,19/E:(7,8)(10,11)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;s6;s8s9;s12;s14;s15;s10s11s16;d7;s7s12;s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s20;/rC:.2066,9.7517,0;1.0776,9.2488,0;-.6586,9.249,0;1.0834,8.2431,0;-.6626,8.2489,0;.2096,7.7454,0;-1.4111,7.5751,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,6.7604,0;;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-2.3892,7.7831,0;-1.0015,6.655,0;1.1236,-1.3417,0;.2059,10.2517,0;1.5099,9.5,0;-1.0915,9.4992,0;1.5165,7.9931,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4973,6.7081,0;-.321,-.3833,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.9521,-1.8113,0;
Duplicates	CHEMBL5194341_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p0.sdf