CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198031_p0 (2540935)

Formula C₁₇H₂₃N₃O₃

MW 317.39

InChIKey KUQFYCZYMJZIIK-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.5206

PSA 54.04

MR 97.2747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.9065

PM7_Total_Energy_ev -3842.5197

PM7_Electronic_Energy_ev -29737.80932

PM7_Dipole_Debye 7.0006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev 0.312

PM7_COSMO_Area_square_ang 336.78

PM7_COSMO_Volue_cubic_ang 379.15

PM7_Electron_Affinity_ev -0.312

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -4.158

PM7_Electronigativity_ev 4.158

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 1.9338885906040268

OPENEYE_Name 1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]imidazolidin-2-one

SMILES c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)NCC4

Canonical_SMILES O=C1NCCN1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C17H23N3O3/c21-17-18-7-9-20(17)13-4-3-8-19(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2,(H,18,21)/f/h18H

InChI_3D 1S/C17H23N3O3/c21-17-18-7-9-20(17)13-4-3-8-19(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2,(H,18,21)/t13-,14-/m0/s1

AuxInfo 1/1/N:1,2,8,9,3,4,11,10,12,13,17,14,15,16,5,6,7,18,20,19,21,22,23/F:m/rA:46cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s11;;;s9s13;s14;s16;s7s11;s7s12s15;s10s13s17;d7;s5s14;s6s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;/rC:-2.9233,6.8901,0;-3.2667,5.9449,0;-1.9341,7.071,0;-2.6209,5.1806,0;-1.2918,6.2974,0;-1.634,5.3517,0;3.0341,1.7012,0;-.8675,.4975,0;;-.8675,1.5027,0;4.1968,.5705,0;3.3114,.1056,0;.8675,1.5027,0;.3422,5.7061,0;.8675,.4975,0;0,4.7604,0;0,3.0104,0;4.0253,1.5571,0;2.5912,.7997,0;0,2.0104,0;2.568,2.586,0;-.3054,6.4781,0;-.9898,4.5868,0;-3.246,7.272,0;-3.7589,5.8571,0;-1.7634,7.541,0;-2.7918,4.7107,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.6778,.7067,0;4.3821,.1061,0;3.5897,-.3098,0;2.928,-.2154,0;1.0404,1.9719,0;1.3597,1.4149,0;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;.4925,4.674,0;.5,3.0104,0;-.5,3.0104,0;4.374,1.9155,0;

Duplicates CHEMBL5198031_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p0.sdf

Formula	C₁₇H₂₃N₃O₃
MW	317.39
InChIKey	KUQFYCZYMJZIIK-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.5206
PSA	54.04
MR	97.2747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.9065
PM7_Total_Energy_ev	-3842.5197
PM7_Electronic_Energy_ev	-29737.80932
PM7_Dipole_Debye	7.0006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	0.312
PM7_COSMO_Area_square_ang	336.78
PM7_COSMO_Volue_cubic_ang	379.15
PM7_Electron_Affinity_ev	-0.312
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-4.158
PM7_Electronigativity_ev	4.158
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	1.9338885906040268
OPENEYE_Name	1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]imidazolidin-2-one
SMILES	c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)NCC4
Canonical_SMILES	O=C1NCCN1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C17H23N3O3/c21-17-18-7-9-20(17)13-4-3-8-19(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2,(H,18,21)/f/h18H
InChI_3D	1S/C17H23N3O3/c21-17-18-7-9-20(17)13-4-3-8-19(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2,(H,18,21)/t13-,14-/m0/s1
AuxInfo	1/1/N:1,2,8,9,3,4,11,10,12,13,17,14,15,16,5,6,7,18,20,19,21,22,23/F:m/rA:46cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s11;;;s9s13;s14;s16;s7s11;s7s12s15;s10s13s17;d7;s5s14;s6s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;/rC:-2.9233,6.8901,0;-3.2667,5.9449,0;-1.9341,7.071,0;-2.6209,5.1806,0;-1.2918,6.2974,0;-1.634,5.3517,0;3.0341,1.7012,0;-.8675,.4975,0;;-.8675,1.5027,0;4.1968,.5705,0;3.3114,.1056,0;.8675,1.5027,0;.3422,5.7061,0;.8675,.4975,0;0,4.7604,0;0,3.0104,0;4.0253,1.5571,0;2.5912,.7997,0;0,2.0104,0;2.568,2.586,0;-.3054,6.4781,0;-.9898,4.5868,0;-3.246,7.272,0;-3.7589,5.8571,0;-1.7634,7.541,0;-2.7918,4.7107,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.6778,.7067,0;4.3821,.1061,0;3.5897,-.3098,0;2.928,-.2154,0;1.0404,1.9719,0;1.3597,1.4149,0;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;.4925,4.674,0;.5,3.0104,0;-.5,3.0104,0;4.374,1.9155,0;
Duplicates	CHEMBL5198031_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p0.sdf