CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199693_p0 (2542682)

Formula C₂₁H₂₃N₃O₂

MW 349.43

InChIKey ZSRZHADMPSMXTQ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.4511

PSA 39.52

MR 104.925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.24885

PM7_Total_Energy_ev -4037.46947

PM7_Electronic_Energy_ev -32983.68956

PM7_Dipole_Debye 4.36877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 369

PM7_COSMO_Volue_cubic_ang 419.09

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.548

PM7_Electronigativity_ev 4.548

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 2.424320675105485

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

SMILES c1ccc2c(c1)ncn2C3CCCN(C3)CC4COc5ccccc5O4

Canonical_SMILES c1ccc2c(c1)OC[C@@H](O2)CN1CCC[C@@H](C1)n1cnc2c1cccc2

InChI 1/C21H23N3O2/c1-2-8-19-18(7-1)22-15-24(19)16-6-5-11-23(12-16)13-17-14-25-20-9-3-4-10-21(20)26-17/h1-4,7-10,15-17H,5-6,11-14H2

InChI_3D 1S/C21H23N3O2/c1-2-8-19-18(7-1)22-15-24(19)16-6-5-11-23(12-16)13-17-14-25-20-9-3-4-10-21(20)26-17/h1-4,7-10,15-17H,5-6,11-14H2/t16-,17-/m0/s1

AuxInfo 1/0/N:1,2,3,4,14,15,5,6,7,8,16,17,21,18,9,19,20,10,11,12,13,22,24,23,25,26/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;;s14;s14;;;s15s17;s18;s20;d9s10;s9s11s19;s16s17s21;s12s18;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;/rC:;0,1.0058,0;10.6583,3.334,0;9.9842,4.0803,0;.868,-.4979,0;.868,1.5137,0;10.3546,2.3754,0;9.0065,3.868,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;9.3701,2.1705,0;8.6951,2.916,0;4.0477,4.5138,0;3.2017,3.9806,0;4.9357,4.0427,0;4.1226,2.51,0;8.082,1.0042,0;3.2346,2.9811,0;7.407,1.7497,0;5.861,2.5698,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9777,3.0384,0;9.0675,1.2144,0;7.7175,2.7053,0;-.4327,-.2506,0;-.4337,1.2545,0;11.1469,3.4401,0;10.1374,4.5563,0;.8677,-.9979,0;.868,2.0137,0;10.6897,2.0043,0;8.6715,4.2392,0;3.7858,.5022,0;3.7121,4.8844,0;4.3548,4.9084,0;2.7126,3.8767,0;3.0135,4.4439,0;5.0889,4.5187,0;5.4312,3.9755,0;4.4561,2.1375,0;3.8144,2.1164,0;8.27,.5409,0;7.6586,.7383,0;2.7396,3.0512,0;7.0999,1.3551,0;5.6267,2.1281,0;6.0954,3.0115,0;

Duplicates CHEMBL5199693_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p0.sdf

Formula	C₂₁H₂₃N₃O₂
MW	349.43
InChIKey	ZSRZHADMPSMXTQ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.4511
PSA	39.52
MR	104.925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.24885
PM7_Total_Energy_ev	-4037.46947
PM7_Electronic_Energy_ev	-32983.68956
PM7_Dipole_Debye	4.36877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	369
PM7_COSMO_Volue_cubic_ang	419.09
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.548
PM7_Electronigativity_ev	4.548
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	2.424320675105485
OPENEYE_Name	1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]benzimidazole
SMILES	c1ccc2c(c1)ncn2C3CCCN(C3)CC4COc5ccccc5O4
Canonical_SMILES	c1ccc2c(c1)OC[C@@H](O2)CN1CCC[C@@H](C1)n1cnc2c1cccc2
InChI	1/C21H23N3O2/c1-2-8-19-18(7-1)22-15-24(19)16-6-5-11-23(12-16)13-17-14-25-20-9-3-4-10-21(20)26-17/h1-4,7-10,15-17H,5-6,11-14H2
InChI_3D	1S/C21H23N3O2/c1-2-8-19-18(7-1)22-15-24(19)16-6-5-11-23(12-16)13-17-14-25-20-9-3-4-10-21(20)26-17/h1-4,7-10,15-17H,5-6,11-14H2/t16-,17-/m0/s1
AuxInfo	1/0/N:1,2,3,4,14,15,5,6,7,8,16,17,21,18,9,19,20,10,11,12,13,22,24,23,25,26/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;;s14;s14;;;s15s17;s18;s20;d9s10;s9s11s19;s16s17s21;s12s18;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;/rC:;0,1.0058,0;10.6583,3.334,0;9.9842,4.0803,0;.868,-.4979,0;.868,1.5137,0;10.3546,2.3754,0;9.0065,3.868,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;9.3701,2.1705,0;8.6951,2.916,0;4.0477,4.5138,0;3.2017,3.9806,0;4.9357,4.0427,0;4.1226,2.51,0;8.082,1.0042,0;3.2346,2.9811,0;7.407,1.7497,0;5.861,2.5698,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9777,3.0384,0;9.0675,1.2144,0;7.7175,2.7053,0;-.4327,-.2506,0;-.4337,1.2545,0;11.1469,3.4401,0;10.1374,4.5563,0;.8677,-.9979,0;.868,2.0137,0;10.6897,2.0043,0;8.6715,4.2392,0;3.7858,.5022,0;3.7121,4.8844,0;4.3548,4.9084,0;2.7126,3.8767,0;3.0135,4.4439,0;5.0889,4.5187,0;5.4312,3.9755,0;4.4561,2.1375,0;3.8144,2.1164,0;8.27,.5409,0;7.6586,.7383,0;2.7396,3.0512,0;7.0999,1.3551,0;5.6267,2.1281,0;6.0954,3.0115,0;
Duplicates	CHEMBL5199693_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p0.sdf