CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191922 (2534269)

Formula C₂₀H₂₁ClFN₃O₂

MW 389.86

InChIKey HRPZYBICZMNTTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.016

PSA 58.8

MR 113.185

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.32943

PM7_Total_Energy_ev -4620.49631

PM7_Electronic_Energy_ev -33871.43138

PM7_Dipole_Debye 5.23061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 403.3

PM7_COSMO_Volue_cubic_ang 446.48

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 2.6200119170649785

OPENEYE_Name (~{E})-3-(3-amino-4-methoxy-phenyl)-1-[4-(4-chloro-2-fluoro-phenyl)piperazin-1-yl]prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)Cl)N)OC

Canonical_SMILES COc1ccc(cc1N)/C=C/C(=O)N1CCN(CC1)c1ccc(cc1F)Cl

InChI 1/C20H21ClFN3O2/c1-27-19-6-2-14(12-17(19)23)3-7-20(26)25-10-8-24(9-11-25)18-5-4-15(21)13-16(18)22/h2-7,12-13H,8-11,23H2,1H3

InChI_3D 1S/C20H21ClFN3O2/c1-27-19-6-2-14(12-17(19)23)3-7-20(26)25-10-8-24(9-11-25)18-5-4-15(21)13-16(18)22/h2-7,12-13H,8-11,23H2,1H3/b7-3+

AuxInfo 1/0/N:20,1,13,4,2,3,14,16,17,18,19,5,6,7,12,11,9,8,10,15,27,26,23,21,22,24,25/E:(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s3d9;s6d8;s4d6;s7;w13;s14;;;s16;s17;;s8s16s17;s15s18s19;s9;d15;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s23;s23;/rC:3.4626,4.7626,0;1.7349,-1.9951,0;4.3331,5.2652,0;1.7349,-3.0003,0;4.3301,3.2601,0;-.0001,-3.0003,0;3.4655,3.7626,0;.8674,-1.4976,0;5.2006,3.7627,0;5.2065,4.7678,0;-.0001,-1.9951,0;.8674,-3.508,0;2.5995,3.2626,0;1.7334,3.7626,0;.8674,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.0726,6.2678,0;.8674,-.4976,0;.8674,1.5126,0;6.0651,3.2601,0;.0014,3.7626,0;6.0726,5.2678,0;-.8654,-1.4938,0;.8674,-4.508,0;3.0292,5.012,0;2.1675,-1.7445,0;4.3316,5.7652,0;2.1686,-3.249,0;4.3293,2.7601,0;-.4338,-3.249,0;2.5995,2.7626,0;1.7334,4.2626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.5726,6.2678,0;6.5726,6.2678,0;6.0726,6.7678,0;6.4989,3.5088,0;6.0637,2.7601,0;

Duplicates CHEMBL5191922

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191922.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191922.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191922.sdf

Formula	C₂₀H₂₁ClFN₃O₂
MW	389.86
InChIKey	HRPZYBICZMNTTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.016
PSA	58.8
MR	113.185
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.32943
PM7_Total_Energy_ev	-4620.49631
PM7_Electronic_Energy_ev	-33871.43138
PM7_Dipole_Debye	5.23061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	403.3
PM7_COSMO_Volue_cubic_ang	446.48
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	2.6200119170649785
OPENEYE_Name	(~{E})-3-(3-amino-4-methoxy-phenyl)-1-[4-(4-chloro-2-fluoro-phenyl)piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)Cl)N)OC
Canonical_SMILES	COc1ccc(cc1N)/C=C/C(=O)N1CCN(CC1)c1ccc(cc1F)Cl
InChI	1/C20H21ClFN3O2/c1-27-19-6-2-14(12-17(19)23)3-7-20(26)25-10-8-24(9-11-25)18-5-4-15(21)13-16(18)22/h2-7,12-13H,8-11,23H2,1H3
InChI_3D	1S/C20H21ClFN3O2/c1-27-19-6-2-14(12-17(19)23)3-7-20(26)25-10-8-24(9-11-25)18-5-4-15(21)13-16(18)22/h2-7,12-13H,8-11,23H2,1H3/b7-3+
AuxInfo	1/0/N:20,1,13,4,2,3,14,16,17,18,19,5,6,7,12,11,9,8,10,15,27,26,23,21,22,24,25/E:(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s3d9;s6d8;s4d6;s7;w13;s14;;;s16;s17;;s8s16s17;s15s18s19;s9;d15;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s23;s23;/rC:3.4626,4.7626,0;1.7349,-1.9951,0;4.3331,5.2652,0;1.7349,-3.0003,0;4.3301,3.2601,0;-.0001,-3.0003,0;3.4655,3.7626,0;.8674,-1.4976,0;5.2006,3.7627,0;5.2065,4.7678,0;-.0001,-1.9951,0;.8674,-3.508,0;2.5995,3.2626,0;1.7334,3.7626,0;.8674,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.0726,6.2678,0;.8674,-.4976,0;.8674,1.5126,0;6.0651,3.2601,0;.0014,3.7626,0;6.0726,5.2678,0;-.8654,-1.4938,0;.8674,-4.508,0;3.0292,5.012,0;2.1675,-1.7445,0;4.3316,5.7652,0;2.1686,-3.249,0;4.3293,2.7601,0;-.4338,-3.249,0;2.5995,2.7626,0;1.7334,4.2626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.5726,6.2678,0;6.5726,6.2678,0;6.0726,6.7678,0;6.4989,3.5088,0;6.0637,2.7601,0;
Duplicates	CHEMBL5191922
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191922.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191922.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191922.sdf