CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194896_p0 (2537548)

Formula C₂₁H₂₂N₄O₂

MW 362.43

InChIKey ZNBKFZAGDAFWGO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 2.951

PSA 71.25

MR 107.231

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.40796

PM7_Total_Energy_ev -4209.27944

PM7_Electronic_Energy_ev -31554.93793

PM7_Dipole_Debye 4.57192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 401.97

PM7_COSMO_Volue_cubic_ang 440.72

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 3.0706159347553323

OPENEYE_Name 1-[[4-[4-(4-ethylphenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylic acid

SMILES c1cc(ccc1c2cn(nn2)c3ccc(cc3)CN4CC(C4)C(=O)O)CC

Canonical_SMILES CCc1ccc(cc1)c1nnn(c1)c1ccc(cc1)CN1CC(C1)C(=O)O

InChI 1/C21H22N4O2/c1-2-15-3-7-17(8-4-15)20-14-25(23-22-20)19-9-5-16(6-10-19)11-24-12-18(13-24)21(26)27/h3-10,14,18H,2,11-13H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H22N4O2/c1-2-15-3-7-17(8-4-15)20-14-25(23-22-20)19-9-5-16(6-10-19)11-24-12-18(13-24)21(26)27/h3-10,14,18H,2,11-13H2,1H3,(H,26,27)

AuxInfo 1/1/N:19,20,3,4,5,6,1,2,7,8,21,16,17,9,11,12,10,18,13,14,15,22,23,25,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(12,13)(26,27)/F:19,20,3,4,5,6,1,2,7,8,21,16,17,9,11,12,10,18,13,14,15,22,23,25,24,27,26/E:(3,4)(5,6)(7,8)(9,10)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s15s16s17;;s11s19;s12;s14;d22;s9s13s23;s16s17s21;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s27;/rC:-1.2765,-1.6513,0;.1259,-2.673,0;-1.8684,-2.4638,0;-.4661,-3.4854,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.2823,-1.76,0;-1.4662,-3.3849,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;.0893,7.7213,0;1.5056,6.3093,0;.0915,6.3072,0;.7975,7.0153,0;-2.6439,-5.0014,0;-2.055,-4.1932,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7996,5.6012,0;.3466,8.6876,0;-.8762,7.461,0;-1.4786,-1.194,0;.6231,-2.7252,0;-2.3654,-2.4094,0;-.2619,-3.9419,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;1.8586,6.6634,0;1.8597,5.9563,0;-.2615,5.9531,0;-.2626,6.6602,0;1.1505,7.3694,0;-3.048,-4.707,0;-2.2397,-5.2959,0;-2.9383,-5.4056,0;-2.4591,-3.8988,0;-1.6509,-4.4876,0;.3012,4.6004,0;1.3012,4.602,0;-1.2303,7.814,0;

Duplicates CHEMBL5194896_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p0.sdf

Formula	C₂₁H₂₂N₄O₂
MW	362.43
InChIKey	ZNBKFZAGDAFWGO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	2.951
PSA	71.25
MR	107.231
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.40796
PM7_Total_Energy_ev	-4209.27944
PM7_Electronic_Energy_ev	-31554.93793
PM7_Dipole_Debye	4.57192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	401.97
PM7_COSMO_Volue_cubic_ang	440.72
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	3.0706159347553323
OPENEYE_Name	1-[[4-[4-(4-ethylphenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILES	c1cc(ccc1c2cn(nn2)c3ccc(cc3)CN4CC(C4)C(=O)O)CC
Canonical_SMILES	CCc1ccc(cc1)c1nnn(c1)c1ccc(cc1)CN1CC(C1)C(=O)O
InChI	1/C21H22N4O2/c1-2-15-3-7-17(8-4-15)20-14-25(23-22-20)19-9-5-16(6-10-19)11-24-12-18(13-24)21(26)27/h3-10,14,18H,2,11-13H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H22N4O2/c1-2-15-3-7-17(8-4-15)20-14-25(23-22-20)19-9-5-16(6-10-19)11-24-12-18(13-24)21(26)27/h3-10,14,18H,2,11-13H2,1H3,(H,26,27)
AuxInfo	1/1/N:19,20,3,4,5,6,1,2,7,8,21,16,17,9,11,12,10,18,13,14,15,22,23,25,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(12,13)(26,27)/F:19,20,3,4,5,6,1,2,7,8,21,16,17,9,11,12,10,18,13,14,15,22,23,25,24,27,26/E:(3,4)(5,6)(7,8)(9,10)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s15s16s17;;s11s19;s12;s14;d22;s9s13s23;s16s17s21;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s27;/rC:-1.2765,-1.6513,0;.1259,-2.673,0;-1.8684,-2.4638,0;-.4661,-3.4854,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.2823,-1.76,0;-1.4662,-3.3849,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;.0893,7.7213,0;1.5056,6.3093,0;.0915,6.3072,0;.7975,7.0153,0;-2.6439,-5.0014,0;-2.055,-4.1932,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7996,5.6012,0;.3466,8.6876,0;-.8762,7.461,0;-1.4786,-1.194,0;.6231,-2.7252,0;-2.3654,-2.4094,0;-.2619,-3.9419,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;1.8586,6.6634,0;1.8597,5.9563,0;-.2615,5.9531,0;-.2626,6.6602,0;1.1505,7.3694,0;-3.048,-4.707,0;-2.2397,-5.2959,0;-2.9383,-5.4056,0;-2.4591,-3.8988,0;-1.6509,-4.4876,0;.3012,4.6004,0;1.3012,4.602,0;-1.2303,7.814,0;
Duplicates	CHEMBL5194896_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p0.sdf