CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199693_p7 (2542683)

Formula C₂₁H₂₄N₃O₂

MW 350.44

InChIKey ZSRZHADMPSMXTQ-LJINQPGFNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.6653

PSA 40.72

MR 105.888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.13856

PM7_Total_Energy_ev -4044.24167

PM7_Electronic_Energy_ev -33478.09602

PM7_Dipole_Debye 11.14098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.571

PM7_LUMO_Energy_ev -4.296

PM7_COSMO_Area_square_ang 369.52

PM7_COSMO_Volue_cubic_ang 419.55

PM7_Electron_Affinity_ev 4.296

PM7_Ionization_Energy_ev 11.571

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -7.9335

PM7_Electronigativity_ev 7.9335

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 8.651604432989691

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

SMILES c1ccc2c(c1)ncn2C3CCC[NH+](C3)CC4COc5ccccc5O4

Canonical_SMILES c1ccc2c(c1)OC[C@@H](O2)C[N@@H+]1CCC[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/p+1/fC21H24N3O2/h23H/q+1

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/p+1/t16-,17-/m0/s1

AuxInfo 1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;0,1.0058,0;9.8649,7.0825,0;8.8685,7.219,0;.868,-.4979,0;.868,1.5137,0;10.2502,6.1537,0;8.2575,6.4267,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;9.6293,5.3628,0;8.6327,5.498,0;4.0477,4.5138,0;3.2017,3.9806,0;4.9357,4.0427,0;4.1226,2.51,0;9.3956,3.6409,0;3.2346,2.9811,0;8.3991,3.7761,0;6.6884,3.4073,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9777,3.0384,0;10.0138,4.4366,0;8.0208,4.707,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1702,7.4785,0;8.6789,7.6817,0;.8677,-.9979,0;.868,2.0137,0;10.7456,6.0859,0;7.7621,6.4947,0;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;9.8379,3.4076,0;9.2431,3.1647,0;2.7396,3.0512,0;8.4184,3.2764,0;6.7937,2.9185,0;6.583,3.896,0;5.1645,2.5747,0;

Duplicates CHEMBL5199693_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p7.sdf

Formula	C₂₁H₂₄N₃O₂
MW	350.44
InChIKey	ZSRZHADMPSMXTQ-LJINQPGFNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.6653
PSA	40.72
MR	105.888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.13856
PM7_Total_Energy_ev	-4044.24167
PM7_Electronic_Energy_ev	-33478.09602
PM7_Dipole_Debye	11.14098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.571
PM7_LUMO_Energy_ev	-4.296
PM7_COSMO_Area_square_ang	369.52
PM7_COSMO_Volue_cubic_ang	419.55
PM7_Electron_Affinity_ev	4.296
PM7_Ionization_Energy_ev	11.571
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-7.9335
PM7_Electronigativity_ev	7.9335
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	8.651604432989691
OPENEYE_Name	1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]benzimidazole
SMILES	c1ccc2c(c1)ncn2C3CCC[NH+](C3)CC4COc5ccccc5O4
Canonical_SMILES	c1ccc2c(c1)OC[C@@H](O2)C[N@@H+]1CCC[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/p+1/fC21H24N3O2/h23H/q+1
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/p+1/t16-,17-/m0/s1
AuxInfo	1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;0,1.0058,0;9.8649,7.0825,0;8.8685,7.219,0;.868,-.4979,0;.868,1.5137,0;10.2502,6.1537,0;8.2575,6.4267,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;9.6293,5.3628,0;8.6327,5.498,0;4.0477,4.5138,0;3.2017,3.9806,0;4.9357,4.0427,0;4.1226,2.51,0;9.3956,3.6409,0;3.2346,2.9811,0;8.3991,3.7761,0;6.6884,3.4073,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9777,3.0384,0;10.0138,4.4366,0;8.0208,4.707,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1702,7.4785,0;8.6789,7.6817,0;.8677,-.9979,0;.868,2.0137,0;10.7456,6.0859,0;7.7621,6.4947,0;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;9.8379,3.4076,0;9.2431,3.1647,0;2.7396,3.0512,0;8.4184,3.2764,0;6.7937,2.9185,0;6.583,3.896,0;5.1645,2.5747,0;
Duplicates	CHEMBL5199693_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p7.sdf