CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112395_p7 (13586)

Formula C₂₁H₂₇ClN₃O₂

MW 388.92

InChIKey LGUNRSBYISSUIH-JDEFEDQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.4007

PSA 54.8

MR 114.428

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.42644

PM7_Total_Energy_ev -4353.77509

PM7_Electronic_Energy_ev -35767.70669

PM7_Dipole_Debye 15.89712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.449

PM7_LUMO_Energy_ev -3.802

PM7_COSMO_Area_square_ang 415.88

PM7_COSMO_Volue_cubic_ang 474.48

PM7_Electron_Affinity_ev 3.802

PM7_Ionization_Energy_ev 10.449

PM7_Energy_Gap_ev 6.647

PM7_Global_Hardness_ev 3.3235

PM7_Global_Softness_ev 0.3008876184744998

PM7_Chemical_Potential_ev -7.1255

PM7_Electronigativity_ev 7.1255

PM7_Back_Donation_Energy_ev -0.830875

PM7_Electrophilicity_ev 7.638445953061532

OPENEYE_Name ~{N}-(1-benzylpiperidin-1-ium-4-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3cc(c(cc3OC)NC)Cl

Canonical_SMILES COc1cc(NC)c(cc1C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1)Cl

InChI 1/C21H26ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-7,12-13,16,23H,8-11,14H2,1-2H3,(H,24,26)/p+1/fC21H27ClN3O2/h24-25H/q+1

InChI_3D 1S/C21H26ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-7,12-13,16,23H,8-11,14H2,1-2H3,(H,24,26)/p+1

AuxInfo 1/1/N:19,20,1,2,3,4,5,14,15,16,17,6,7,21,9,18,8,12,10,11,13,27,23,24,22,25,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s7;d7s8;s6d10;s8;;;s14;s15;s14s15;;;s9;s16s17s21;s10s19;s13s18;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s22;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.413,-2.8755,0;1.7198,-4.7571,0;1.4227,-3.0477,0;-1.7718,4.1135,0;2.7102,-4.5849,0;1.0811,-3.9876,0;3.0618,-3.6433,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3346,-5.186,0;-.2484,-5.0977,0;-1.1275,3.3488,0;0,2.0104,0;3.3489,-5.3544,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0959,-4.1588,0;4.047,-3.472,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;2.5838,-2.4056,0;1.547,-5.2262,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.2504,-4.6932,0;4.4188,-5.6789,0;4.8274,-5.1018,0;.221,-5.2699,0;-.7178,-4.9256,0;-.4205,-5.5671,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.1753,-5.8233,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL112395_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p7.sdf

Formula	C₂₁H₂₇ClN₃O₂
MW	388.92
InChIKey	LGUNRSBYISSUIH-JDEFEDQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.4007
PSA	54.8
MR	114.428
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.42644
PM7_Total_Energy_ev	-4353.77509
PM7_Electronic_Energy_ev	-35767.70669
PM7_Dipole_Debye	15.89712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.449
PM7_LUMO_Energy_ev	-3.802
PM7_COSMO_Area_square_ang	415.88
PM7_COSMO_Volue_cubic_ang	474.48
PM7_Electron_Affinity_ev	3.802
PM7_Ionization_Energy_ev	10.449
PM7_Energy_Gap_ev	6.647
PM7_Global_Hardness_ev	3.3235
PM7_Global_Softness_ev	0.3008876184744998
PM7_Chemical_Potential_ev	-7.1255
PM7_Electronigativity_ev	7.1255
PM7_Back_Donation_Energy_ev	-0.830875
PM7_Electrophilicity_ev	7.638445953061532
OPENEYE_Name	~{N}-(1-benzylpiperidin-1-ium-4-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3cc(c(cc3OC)NC)Cl
Canonical_SMILES	COc1cc(NC)c(cc1C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1)Cl
InChI	1/C21H26ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-7,12-13,16,23H,8-11,14H2,1-2H3,(H,24,26)/p+1/fC21H27ClN3O2/h24-25H/q+1
InChI_3D	1S/C21H26ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-7,12-13,16,23H,8-11,14H2,1-2H3,(H,24,26)/p+1
AuxInfo	1/1/N:19,20,1,2,3,4,5,14,15,16,17,6,7,21,9,18,8,12,10,11,13,27,23,24,22,25,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s7;d7s8;s6d10;s8;;;s14;s15;s14s15;;;s9;s16s17s21;s10s19;s13s18;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s22;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.413,-2.8755,0;1.7198,-4.7571,0;1.4227,-3.0477,0;-1.7718,4.1135,0;2.7102,-4.5849,0;1.0811,-3.9876,0;3.0618,-3.6433,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3346,-5.186,0;-.2484,-5.0977,0;-1.1275,3.3488,0;0,2.0104,0;3.3489,-5.3544,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0959,-4.1588,0;4.047,-3.472,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;2.5838,-2.4056,0;1.547,-5.2262,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.2504,-4.6932,0;4.4188,-5.6789,0;4.8274,-5.1018,0;.221,-5.2699,0;-.7178,-4.9256,0;-.4205,-5.5671,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.1753,-5.8233,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL112395_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p7.sdf