CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199272_s0_p0 (2542234)

Formula C₁₇H₂₃NO₃

MW 289.37

InChIKey NOPKHLVMLWEACP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

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 2.2

logP 2.3205

PSA 49.77

MR 84.8883

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.06622

PM7_Total_Energy_ev -3470.46649

PM7_Electronic_Energy_ev -25196.74095

PM7_Dipole_Debye 5.53998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 326.95

PM7_COSMO_Volue_cubic_ang 366.01

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.8361771519065955

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

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

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

InChI 1/C17H23NO3/c19-12-13-7-10-18(11-8-13)9-3-6-16-14-4-1-2-5-15(14)17(20)21-16/h1-2,4-5,13,16,19H,3,6-12H2

InChI_3D 1S/C17H23NO3/c19-12-13-7-10-18(11-8-13)9-3-6-16-14-4-1-2-5-15(14)17(20)21-16/h1-2,4-5,13,16,19H,3,6-12H2/t16-/m0/s1

AuxInfo 1/0/N:2,1,16,4,3,14,8,9,17,10,11,15,13,6,5,12,7,18,21,19,20/E:(7,8)(10,11)/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;s6;s8s9;s12;s13;s14;s16;s10s11s17;d7;s7s12;s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/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;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-2.3892,7.7831,0;-1.0015,6.655,0;1.7656,-2.1083,0;.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;1.5069,-1.0206,0;.7402,-1.6627,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.2581,-2.022,0;

Duplicates CHEMBL5199272_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p0.sdf

Formula	C₁₇H₂₃NO₃
MW	289.37
InChIKey	NOPKHLVMLWEACP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
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	2.2
logP	2.3205
PSA	49.77
MR	84.8883
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.06622
PM7_Total_Energy_ev	-3470.46649
PM7_Electronic_Energy_ev	-25196.74095
PM7_Dipole_Debye	5.53998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	326.95
PM7_COSMO_Volue_cubic_ang	366.01
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.8361771519065955
OPENEYE_Name	(3~{S})-3-[3-[4-(hydroxymethyl)-1-piperidyl]propyl]-3~{H}-isobenzofuran-1-one
SMILES	c1ccc2c(c1)C(=O)OC2CCCN3CCC(CC3)CO
Canonical_SMILES	OC[C@@H]1CCN(CC1)CCC[C@@H]1OC(=O)c2c1cccc2
InChI	1/C17H23NO3/c19-12-13-7-10-18(11-8-13)9-3-6-16-14-4-1-2-5-15(14)17(20)21-16/h1-2,4-5,13,16,19H,3,6-12H2
InChI_3D	1S/C17H23NO3/c19-12-13-7-10-18(11-8-13)9-3-6-16-14-4-1-2-5-15(14)17(20)21-16/h1-2,4-5,13,16,19H,3,6-12H2/t16-/m0/s1
AuxInfo	1/0/N:2,1,16,4,3,14,8,9,17,10,11,15,13,6,5,12,7,18,21,19,20/E:(7,8)(10,11)/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;s6;s8s9;s12;s13;s14;s16;s10s11s17;d7;s7s12;s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/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;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-2.3892,7.7831,0;-1.0015,6.655,0;1.7656,-2.1083,0;.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;1.5069,-1.0206,0;.7402,-1.6627,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.2581,-2.022,0;
Duplicates	CHEMBL5199272_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p0.sdf