CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108261_p0 (8827)

Formula C₂₁H₂₄ClN₃O₂

MW 385.89

InChIKey IYMCNOIVOYIUOJ-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 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 2.43

logP 2.824

PSA 36.02

MR 118.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.70048

PM7_Total_Energy_ev -4318.47879

PM7_Electronic_Energy_ev -34703.55205

PM7_Dipole_Debye 0.87938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 401.33

PM7_COSMO_Volue_cubic_ang 458.68

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 2.4879384437046723

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

SMILES c1ccc2c(c1)N(C(=O)CO2)CCN3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CCN1C(=O)COc2c1cccc2

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

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

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,17,18,15,16,21,20,19,14,9,12,10,11,13,27,24,23,22,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;;;s15;s16;s9;;s20;s10s13s20;s15s16s19;s17s18s21;d13;s11s14;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;3.4707,-8.0067,0;1.7357,-8.0065,0;.8679,-.4977,0;.8679,1.5135,0;3.4707,-9.0119,0;1.7357,-9.0117,0;2.6033,-7.5091,0;1.7371,0,0;1.7358,1.0056,0;2.6031,-9.5195,0;3.4748,.0023,0;3.4735,1.0079,0;1.7361,-5.0114,0;3.4709,-5.0116,0;1.7361,-4.0063,0;3.4709,-4.0065,0;2.6033,-6.5091,0;2.6037,-1.4989,0;2.6036,-2.4989,0;2.6038,-.4989,0;2.6034,-5.5091,0;2.6036,-3.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;2.603,-10.5195,0;-.4326,-.2506,0;-.4337,1.2543,0;3.9034,-7.7561,0;1.3031,-7.7559,0;.8677,-.9977,0;.8679,2.0135,0;3.9044,-9.2606,0;1.3019,-9.2604,0;3.6445,1.4777,0;3.966,.9214,0;1.5659,-5.4816,0;1.2436,-4.925,0;3.9633,-4.9252,0;3.641,-5.4817,0;1.2439,-4.0941,0;1.5634,-3.5371,0;3.6438,-3.5373,0;3.9632,-4.0943,0;2.1033,-6.5091,0;3.1033,-6.5091,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.1036,-2.4989,0;2.1036,-2.4989,0;

Duplicates CHEMBL108261_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p0.sdf

Formula	C₂₁H₂₄ClN₃O₂
MW	385.89
InChIKey	IYMCNOIVOYIUOJ-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	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	2.43
logP	2.824
PSA	36.02
MR	118.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.70048
PM7_Total_Energy_ev	-4318.47879
PM7_Electronic_Energy_ev	-34703.55205
PM7_Dipole_Debye	0.87938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	401.33
PM7_COSMO_Volue_cubic_ang	458.68
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	2.4879384437046723
OPENEYE_Name	4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILES	c1ccc2c(c1)N(C(=O)CO2)CCN3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CCN1C(=O)COc2c1cccc2
InChI	1/C21H24ClN3O2/c22-18-7-5-17(6-8-18)15-24-11-9-23(10-12-24)13-14-25-19-3-1-2-4-20(19)27-16-21(25)26/h1-8H,9-16H2
InChI_3D	1S/C21H24ClN3O2/c22-18-7-5-17(6-8-18)15-24-11-9-23(10-12-24)13-14-25-19-3-1-2-4-20(19)27-16-21(25)26/h1-8H,9-16H2
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,17,18,15,16,21,20,19,14,9,12,10,11,13,27,24,23,22,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;;;s15;s16;s9;;s20;s10s13s20;s15s16s19;s17s18s21;d13;s11s14;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;3.4707,-8.0067,0;1.7357,-8.0065,0;.8679,-.4977,0;.8679,1.5135,0;3.4707,-9.0119,0;1.7357,-9.0117,0;2.6033,-7.5091,0;1.7371,0,0;1.7358,1.0056,0;2.6031,-9.5195,0;3.4748,.0023,0;3.4735,1.0079,0;1.7361,-5.0114,0;3.4709,-5.0116,0;1.7361,-4.0063,0;3.4709,-4.0065,0;2.6033,-6.5091,0;2.6037,-1.4989,0;2.6036,-2.4989,0;2.6038,-.4989,0;2.6034,-5.5091,0;2.6036,-3.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;2.603,-10.5195,0;-.4326,-.2506,0;-.4337,1.2543,0;3.9034,-7.7561,0;1.3031,-7.7559,0;.8677,-.9977,0;.8679,2.0135,0;3.9044,-9.2606,0;1.3019,-9.2604,0;3.6445,1.4777,0;3.966,.9214,0;1.5659,-5.4816,0;1.2436,-4.925,0;3.9633,-4.9252,0;3.641,-5.4817,0;1.2439,-4.0941,0;1.5634,-3.5371,0;3.6438,-3.5373,0;3.9632,-4.0943,0;2.1033,-6.5091,0;3.1033,-6.5091,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.1036,-2.4989,0;2.1036,-2.4989,0;
Duplicates	CHEMBL108261_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p0.sdf