CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192268_s0 (2534637)

Formula C₁₉H₂₆N₂O₄

MW 346.43

InChIKey UKBNZVOLUDFRFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.0801

PSA 59.08

MR 102.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.69865

PM7_Total_Energy_ev -4237.93239

PM7_Electronic_Energy_ev -31962.80122

PM7_Dipole_Debye 7.98081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 389.06

PM7_COSMO_Volue_cubic_ang 422.59

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.199526953217763

OPENEYE_Name 1-[4-[[(3~{R})-1-(2-methoxyacetyl)pyrrolidin-3-yl]methoxy]phenyl]piperidin-2-one

SMILES c1cc(ccc1N2C(=O)CCCC2)OCC3CCN(C3)C(=O)COC

Canonical_SMILES COCC(=O)N1CC[C@H](C1)COc1ccc(cc1)N1CCCCC1=O

InChI 1/C19H26N2O4/c1-24-14-19(23)20-11-9-15(12-20)13-25-17-7-5-16(6-8-17)21-10-3-2-4-18(21)22/h5-8,15H,2-4,9-14H2,1H3

InChI_3D 1S/C19H26N2O4/c1-24-14-19(23)20-11-9-15(12-20)13-25-17-7-5-16(6-8-17)21-10-3-2-4-18(21)22/h5-8,15H,2-4,9-14H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:17,10,11,9,1,2,3,4,12,13,14,15,19,18,16,5,6,7,8,21,20,22,23,25,24/E:(5,6)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;;s11;s12;;s12s15;;s8;s16;s5s7s13;s8s14s15;d7;d8;s6s19;s17s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,3.0104,0;0,5.0208,0;-.8675,1.5027,0;-1.4281,9.5946,0;-.8675,.4975,0;;.8675,.4975,0;-2.685,7.3287,0;.8675,1.5027,0;-2.684,8.3287,0;-1.1427,7.8306,0;-1.7321,7.0208,0;1.5043,10.2276,0;-.4506,9.8056,0;-.866,6.5208,0;0,2.0104,0;-1.7342,8.6426,0;-1.735,2.0001,0;-2.0996,10.3357,0;0,6.0208,0;.5268,10.0166,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-2.7886,6.8396,0;-3.1823,7.3811,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1812,8.2759,0;-2.7895,8.8174,0;-.7713,8.1654,0;-.7712,7.496,0;-1.9351,6.5639,0;1.3988,10.7163,0;1.6098,9.7388,0;1.9931,10.3331,0;-.5561,10.2944,0;-.3452,9.3169,0;-.616,6.9538,0;-1.116,6.0878,0;

Duplicates CHEMBL5192268_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192268_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192268_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192268_s0.sdf

Formula	C₁₉H₂₆N₂O₄
MW	346.43
InChIKey	UKBNZVOLUDFRFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.0801
PSA	59.08
MR	102.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.69865
PM7_Total_Energy_ev	-4237.93239
PM7_Electronic_Energy_ev	-31962.80122
PM7_Dipole_Debye	7.98081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	389.06
PM7_COSMO_Volue_cubic_ang	422.59
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.199526953217763
OPENEYE_Name	1-[4-[[(3~{R})-1-(2-methoxyacetyl)pyrrolidin-3-yl]methoxy]phenyl]piperidin-2-one
SMILES	c1cc(ccc1N2C(=O)CCCC2)OCC3CCN(C3)C(=O)COC
Canonical_SMILES	COCC(=O)N1CC[C@H](C1)COc1ccc(cc1)N1CCCCC1=O
InChI	1/C19H26N2O4/c1-24-14-19(23)20-11-9-15(12-20)13-25-17-7-5-16(6-8-17)21-10-3-2-4-18(21)22/h5-8,15H,2-4,9-14H2,1H3
InChI_3D	1S/C19H26N2O4/c1-24-14-19(23)20-11-9-15(12-20)13-25-17-7-5-16(6-8-17)21-10-3-2-4-18(21)22/h5-8,15H,2-4,9-14H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:17,10,11,9,1,2,3,4,12,13,14,15,19,18,16,5,6,7,8,21,20,22,23,25,24/E:(5,6)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;;s11;s12;;s12s15;;s8;s16;s5s7s13;s8s14s15;d7;d8;s6s19;s17s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,3.0104,0;0,5.0208,0;-.8675,1.5027,0;-1.4281,9.5946,0;-.8675,.4975,0;;.8675,.4975,0;-2.685,7.3287,0;.8675,1.5027,0;-2.684,8.3287,0;-1.1427,7.8306,0;-1.7321,7.0208,0;1.5043,10.2276,0;-.4506,9.8056,0;-.866,6.5208,0;0,2.0104,0;-1.7342,8.6426,0;-1.735,2.0001,0;-2.0996,10.3357,0;0,6.0208,0;.5268,10.0166,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-2.7886,6.8396,0;-3.1823,7.3811,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1812,8.2759,0;-2.7895,8.8174,0;-.7713,8.1654,0;-.7712,7.496,0;-1.9351,6.5639,0;1.3988,10.7163,0;1.6098,9.7388,0;1.9931,10.3331,0;-.5561,10.2944,0;-.3452,9.3169,0;-.616,6.9538,0;-1.116,6.0878,0;
Duplicates	CHEMBL5192268_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192268_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192268_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192268_s0.sdf