CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104063_p0 (4193)

Formula C₂₀H₂₂ClN₃O₂

MW 371.87

InChIKey IQYIVLCWFWBASZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

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 2.95

logP 2.9415

PSA 41.62

MR 111.583

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.51856

PM7_Total_Energy_ev -4168.37028

PM7_Electronic_Energy_ev -32303.28905

PM7_Dipole_Debye 2.16802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 388.12

PM7_COSMO_Volue_cubic_ang 440.73

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 2.634815754065754

OPENEYE_Name 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

SMILES c1ccc2c(c1)n(c(=O)o2)CCN3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CCn1c(=O)oc2c1cccc2

InChI 1/C20H22ClN3O2/c21-17-7-5-16(6-8-17)15-23-11-9-22(10-12-23)13-14-24-18-3-1-2-4-19(18)26-20(24)25/h1-8H,9-15H2

InChI_3D 1S/C20H22ClN3O2/c21-17-7-5-16(6-8-17)15-23-11-9-22(10-12-23)13-14-24-18-3-1-2-4-19(18)26-20(24)25/h1-8H,9-15H2

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,16,17,14,15,20,19,18,9,12,10,11,13,26,23,22,21,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;s9;;s19;s10s13s19;s14s15s18;s16s17s20;d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,1.0058,0;5.8385,-7.1848,0;4.1884,-7.7209,0;.868,-.4978,0;.868,1.5138,0;6.1491,-8.1408,0;4.499,-8.6769,0;4.8597,-6.9797,0;1.736,-.0012,0;1.736,1.0058,0;5.4809,-8.8917,0;3.2858,.5023,0;3.2631,-4.8723,0;4.913,-4.3363,0;2.9526,-3.9164,0;4.6025,-3.3804,0;4.5508,-6.0286,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,-.3125,0;4.2418,-5.0776,0;3.6207,-3.1657,0;4.2858,.5024,0;2.6938,1.3169,0;5.7899,-9.8428,0;-.4327,-.2506,0;-.4337,1.2545,0;6.1726,-6.8128,0;3.6995,-7.6162,0;.8677,-.9978,0;.868,2.0138,0;6.6385,-8.2434,0;4.1633,-9.0475,0;3.2465,-5.372,0;2.768,-4.9423,0;5.3547,-4.102,0;5.2201,-4.7309,0;2.5115,-4.1519,0;2.6432,-3.5236,0;4.6219,-2.8808,0;5.0977,-3.3118,0;4.0752,-6.1831,0;5.0263,-5.8741,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;

Duplicates CHEMBL104063_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p0.sdf

Formula	C₂₀H₂₂ClN₃O₂
MW	371.87
InChIKey	IQYIVLCWFWBASZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
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	2.95
logP	2.9415
PSA	41.62
MR	111.583
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.51856
PM7_Total_Energy_ev	-4168.37028
PM7_Electronic_Energy_ev	-32303.28905
PM7_Dipole_Debye	2.16802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	388.12
PM7_COSMO_Volue_cubic_ang	440.73
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	2.634815754065754
OPENEYE_Name	3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILES	c1ccc2c(c1)n(c(=O)o2)CCN3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CCn1c(=O)oc2c1cccc2
InChI	1/C20H22ClN3O2/c21-17-7-5-16(6-8-17)15-23-11-9-22(10-12-23)13-14-24-18-3-1-2-4-19(18)26-20(24)25/h1-8H,9-15H2
InChI_3D	1S/C20H22ClN3O2/c21-17-7-5-16(6-8-17)15-23-11-9-22(10-12-23)13-14-24-18-3-1-2-4-19(18)26-20(24)25/h1-8H,9-15H2
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,16,17,14,15,20,19,18,9,12,10,11,13,26,23,22,21,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;s9;;s19;s10s13s19;s14s15s18;s16s17s20;d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,1.0058,0;5.8385,-7.1848,0;4.1884,-7.7209,0;.868,-.4978,0;.868,1.5138,0;6.1491,-8.1408,0;4.499,-8.6769,0;4.8597,-6.9797,0;1.736,-.0012,0;1.736,1.0058,0;5.4809,-8.8917,0;3.2858,.5023,0;3.2631,-4.8723,0;4.913,-4.3363,0;2.9526,-3.9164,0;4.6025,-3.3804,0;4.5508,-6.0286,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,-.3125,0;4.2418,-5.0776,0;3.6207,-3.1657,0;4.2858,.5024,0;2.6938,1.3169,0;5.7899,-9.8428,0;-.4327,-.2506,0;-.4337,1.2545,0;6.1726,-6.8128,0;3.6995,-7.6162,0;.8677,-.9978,0;.868,2.0138,0;6.6385,-8.2434,0;4.1633,-9.0475,0;3.2465,-5.372,0;2.768,-4.9423,0;5.3547,-4.102,0;5.2201,-4.7309,0;2.5115,-4.1519,0;2.6432,-3.5236,0;4.6219,-2.8808,0;5.0977,-3.3118,0;4.0752,-6.1831,0;5.0263,-5.8741,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;
Duplicates	CHEMBL104063_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p0.sdf