CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185822_p7 (2527626)

Formula C₂₁H₂₅ClN₃O₂

MW 386.9

InChIKey XPJQKBTVIBTOLP-UMRSRPGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 3.8512

PSA 66.13

MR 113.25

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.88868

PM7_Total_Energy_ev -4325.45066

PM7_Electronic_Energy_ev -33315.66437

PM7_Dipole_Debye 21.55915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.982

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 419.73

PM7_COSMO_Volue_cubic_ang 468.82

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 10.982

PM7_Energy_Gap_ev 6.761

PM7_Global_Hardness_ev 3.3805

PM7_Global_Softness_ev 0.29581422866439877

PM7_Chemical_Potential_ev -7.6015

PM7_Electronigativity_ev 7.6015

PM7_Back_Donation_Energy_ev -0.845125

PM7_Electrophilicity_ev 8.546487538825618

OPENEYE_Name ~{N}-[(~{E})-(2-chlorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzamide

SMILES c1ccc(c(c1)C=NNC(=O)c2ccc(cc2)C[NH+]3CCC(CC3)CO)Cl

Canonical_SMILES OC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccccc1Cl

InChI 1/C21H24ClN3O2/c22-20-4-2-1-3-19(20)13-23-24-21(27)18-7-5-16(6-8-18)14-25-11-9-17(15-26)10-12-25/h1-8,13,17,26H,9-12,14-15H2,(H,24,27)/p+1/fC21H25ClN3O2/h24-25H/q+1

InChI_3D 1S/C21H24ClN3O2/c22-20-4-2-1-3-19(20)13-23-24-21(27)18-7-5-16(6-8-18)14-25-11-9-17(15-26)10-12-25/h1-8,13,17,26H,9-12,14-15H2,(H,24,27)/p+1/b23-13+

AuxInfo 1/1/N:1,2,3,8,6,7,4,5,15,16,17,18,13,20,21,11,19,9,10,12,14,27,22,24,23,26,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s10;s9;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;s23;/rC:-8.6023,8.1796,0;-8.2676,9.1219,0;-7.958,7.4148,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.2786,9.3014,0;-3.0671,5.6511,0;-6.9689,7.5942,0;-1.7718,4.1135,0;-6.6242,8.5384,0;-6.3246,6.8294,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;-5.3401,7.005,0;0,2.0104,0;-4.6959,6.2402,0;-3.3712,7.3562,0;1.7656,-2.1083,0;-5.6403,8.7169,0;-9.0943,8.0903,0;-8.5915,9.5029,0;-8.1273,6.9444,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.1113,9.7725,0;-6.4947,6.3593,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;-4.8659,5.7701,0;2.2581,-2.022,0;.3221,2.3928,0;

Duplicates CHEMBL5185822_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p7.sdf

Formula	C₂₁H₂₅ClN₃O₂
MW	386.9
InChIKey	XPJQKBTVIBTOLP-UMRSRPGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	3.8512
PSA	66.13
MR	113.25
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.88868
PM7_Total_Energy_ev	-4325.45066
PM7_Electronic_Energy_ev	-33315.66437
PM7_Dipole_Debye	21.55915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.982
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	419.73
PM7_COSMO_Volue_cubic_ang	468.82
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	10.982
PM7_Energy_Gap_ev	6.761
PM7_Global_Hardness_ev	3.3805
PM7_Global_Softness_ev	0.29581422866439877
PM7_Chemical_Potential_ev	-7.6015
PM7_Electronigativity_ev	7.6015
PM7_Back_Donation_Energy_ev	-0.845125
PM7_Electrophilicity_ev	8.546487538825618
OPENEYE_Name	~{N}-[(~{E})-(2-chlorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzamide
SMILES	c1ccc(c(c1)C=NNC(=O)c2ccc(cc2)C[NH+]3CCC(CC3)CO)Cl
Canonical_SMILES	OC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccccc1Cl
InChI	1/C21H24ClN3O2/c22-20-4-2-1-3-19(20)13-23-24-21(27)18-7-5-16(6-8-18)14-25-11-9-17(15-26)10-12-25/h1-8,13,17,26H,9-12,14-15H2,(H,24,27)/p+1/fC21H25ClN3O2/h24-25H/q+1
InChI_3D	1S/C21H24ClN3O2/c22-20-4-2-1-3-19(20)13-23-24-21(27)18-7-5-16(6-8-18)14-25-11-9-17(15-26)10-12-25/h1-8,13,17,26H,9-12,14-15H2,(H,24,27)/p+1/b23-13+
AuxInfo	1/1/N:1,2,3,8,6,7,4,5,15,16,17,18,13,20,21,11,19,9,10,12,14,27,22,24,23,26,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s10;s9;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;s23;/rC:-8.6023,8.1796,0;-8.2676,9.1219,0;-7.958,7.4148,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.2786,9.3014,0;-3.0671,5.6511,0;-6.9689,7.5942,0;-1.7718,4.1135,0;-6.6242,8.5384,0;-6.3246,6.8294,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;-5.3401,7.005,0;0,2.0104,0;-4.6959,6.2402,0;-3.3712,7.3562,0;1.7656,-2.1083,0;-5.6403,8.7169,0;-9.0943,8.0903,0;-8.5915,9.5029,0;-8.1273,6.9444,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.1113,9.7725,0;-6.4947,6.3593,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;-4.8659,5.7701,0;2.2581,-2.022,0;.3221,2.3928,0;
Duplicates	CHEMBL5185822_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p7.sdf