CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194493_p7_t0 (2537106)

Formula C₁₇H₂₂N₃O₄

MW 332.38

InChIKey FJUDDUPAGIBKHN-KNQUDQIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.2614

PSA 72.31

MR 98.4374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.63621

PM7_Total_Energy_ev -4118.0207

PM7_Electronic_Energy_ev -31828.85598

PM7_Dipole_Debye 7.10525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.509

PM7_LUMO_Energy_ev -4.133

PM7_COSMO_Area_square_ang 341.38

PM7_COSMO_Volue_cubic_ang 385.51

PM7_Electron_Affinity_ev 4.133

PM7_Ionization_Energy_ev 11.509

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -7.821

PM7_Electronigativity_ev 7.821

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 8.292847207158351

OPENEYE_Name 3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]imidazolidine-2,4-dione

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)CNC4=O

Canonical_SMILES O=C1NCC(=O)N1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/p+1/fC17H22N3O4/h18-19H/q+1

InChI_3D 1S/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/p+1/t12-,13-/m0/s1

AuxInfo 1/1/N:1,2,10,11,3,4,12,9,13,17,14,15,16,5,6,7,8,18,20,19,21,22,23,24/F:m/rA:46cCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s10;s10;;;s11s13;s14;s16;s8s9;s7s8s15;s12s13s17;d7;d8;s5s14;s6s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s20;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.03,1.6998,0;3.3103,.1024,0;4.02,1.5582,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;4.1972,.5738,0;2.5912,.7997,0;0,2.0104,0;2.5616,2.5833,0;3.1699,-.8877,0;-3.5953,5.804,0;-2.9001,3.9167,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;4.0377,2.0579,0;4.5187,1.5939,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.647,.3554,0;.3221,2.3928,0;

Duplicates CHEMBL5194493_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p7_t0.sdf

Formula	C₁₇H₂₂N₃O₄
MW	332.38
InChIKey	FJUDDUPAGIBKHN-KNQUDQIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.2614
PSA	72.31
MR	98.4374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.63621
PM7_Total_Energy_ev	-4118.0207
PM7_Electronic_Energy_ev	-31828.85598
PM7_Dipole_Debye	7.10525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.509
PM7_LUMO_Energy_ev	-4.133
PM7_COSMO_Area_square_ang	341.38
PM7_COSMO_Volue_cubic_ang	385.51
PM7_Electron_Affinity_ev	4.133
PM7_Ionization_Energy_ev	11.509
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-7.821
PM7_Electronigativity_ev	7.821
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	8.292847207158351
OPENEYE_Name	3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]imidazolidine-2,4-dione
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)CNC4=O
Canonical_SMILES	O=C1NCC(=O)N1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/p+1/fC17H22N3O4/h18-19H/q+1
InChI_3D	1S/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:1,2,10,11,3,4,12,9,13,17,14,15,16,5,6,7,8,18,20,19,21,22,23,24/F:m/rA:46cCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s10;s10;;;s11s13;s14;s16;s8s9;s7s8s15;s12s13s17;d7;d8;s5s14;s6s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s20;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.03,1.6998,0;3.3103,.1024,0;4.02,1.5582,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;4.1972,.5738,0;2.5912,.7997,0;0,2.0104,0;2.5616,2.5833,0;3.1699,-.8877,0;-3.5953,5.804,0;-2.9001,3.9167,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;4.0377,2.0579,0;4.5187,1.5939,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.647,.3554,0;.3221,2.3928,0;
Duplicates	CHEMBL5194493_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p7_t0.sdf