CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104196_p0 (4342)

Formula C₂₁H₂₄ClN₃O₂

MW 385.89

InChIKey GFOKGPPIAVDUEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.824

PSA 36.02

MR 118.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.94452

PM7_Total_Energy_ev -4318.19135

PM7_Electronic_Energy_ev -34571.7716

PM7_Dipole_Debye 2.31524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 401.36

PM7_COSMO_Volue_cubic_ang 456.43

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.340387587891789

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

SMILES c1ccc2c(c1)N(CCO2)C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCOc2c1cccc2

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

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

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,14,15,16,17,18,19,20,21,9,12,10,11,13,27,23,24,22,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;;s18;s9;s13;s10s13s18;s14s15s20;s16s17s21;d13;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;0,1.0056,0;7.8055,-5.5044,0;8.6731,-4.0019,0;.8679,-.4977,0;.8679,1.5135,0;8.676,-6.0071,0;9.5436,-4.5046,0;7.8085,-4.5044,0;1.7371,0,0;1.7358,1.0056,0;9.5495,-5.5097,0;2.6037,-1.4989,0;6.0793,-2.5043,0;5.2118,-4.0066,0;5.2089,-2.0017,0;4.3414,-3.504,0;3.4748,.0023,0;3.4735,1.0079,0;6.9425,-4.0043,0;3.4697,-1.999,0;2.6038,-.4989,0;6.0765,-3.5043,0;4.3357,-2.499,0;1.7377,-1.9988,0;2.6012,1.5123,0;10.4154,-6.0098,0;-.4326,-.2506,0;-.4337,1.2543,0;7.3721,-5.7538,0;8.6724,-3.5019,0;.8677,-.9977,0;.8679,2.0135,0;8.6745,-6.5071,0;9.9759,-4.2534,0;6.5716,-2.592,0;6.2508,-2.0346,0;4.8908,-4.3899,0;5.5339,-4.389,0;5.5311,-1.6193,0;4.8891,-1.6174,0;3.8487,-3.419,0;4.1713,-3.9741,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;7.1925,-3.5713,0;6.6925,-4.4373,0;3.2197,-2.432,0;3.7197,-1.566,0;

Duplicates CHEMBL104196_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104196_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104196_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104196_p0.sdf

Formula	C₂₁H₂₄ClN₃O₂
MW	385.89
InChIKey	GFOKGPPIAVDUEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.824
PSA	36.02
MR	118.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.94452
PM7_Total_Energy_ev	-4318.19135
PM7_Electronic_Energy_ev	-34571.7716
PM7_Dipole_Debye	2.31524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	401.36
PM7_COSMO_Volue_cubic_ang	456.43
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.340387587891789
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILES	c1ccc2c(c1)N(CCO2)C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCOc2c1cccc2
InChI	1/C21H24ClN3O2/c22-18-7-5-17(6-8-18)15-23-9-11-24(12-10-23)16-21(26)25-13-14-27-20-4-2-1-3-19(20)25/h1-8H,9-16H2
InChI_3D	1S/C21H24ClN3O2/c22-18-7-5-17(6-8-18)15-23-9-11-24(12-10-23)16-21(26)25-13-14-27-20-4-2-1-3-19(20)25/h1-8H,9-16H2
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,14,15,16,17,18,19,20,21,9,12,10,11,13,27,23,24,22,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;;s18;s9;s13;s10s13s18;s14s15s20;s16s17s21;d13;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;0,1.0056,0;7.8055,-5.5044,0;8.6731,-4.0019,0;.8679,-.4977,0;.8679,1.5135,0;8.676,-6.0071,0;9.5436,-4.5046,0;7.8085,-4.5044,0;1.7371,0,0;1.7358,1.0056,0;9.5495,-5.5097,0;2.6037,-1.4989,0;6.0793,-2.5043,0;5.2118,-4.0066,0;5.2089,-2.0017,0;4.3414,-3.504,0;3.4748,.0023,0;3.4735,1.0079,0;6.9425,-4.0043,0;3.4697,-1.999,0;2.6038,-.4989,0;6.0765,-3.5043,0;4.3357,-2.499,0;1.7377,-1.9988,0;2.6012,1.5123,0;10.4154,-6.0098,0;-.4326,-.2506,0;-.4337,1.2543,0;7.3721,-5.7538,0;8.6724,-3.5019,0;.8677,-.9977,0;.8679,2.0135,0;8.6745,-6.5071,0;9.9759,-4.2534,0;6.5716,-2.592,0;6.2508,-2.0346,0;4.8908,-4.3899,0;5.5339,-4.389,0;5.5311,-1.6193,0;4.8891,-1.6174,0;3.8487,-3.419,0;4.1713,-3.9741,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;7.1925,-3.5713,0;6.6925,-4.4373,0;3.2197,-2.432,0;3.7197,-1.566,0;
Duplicates	CHEMBL104196_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104196_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104196_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104196_p0.sdf