CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104514_p0 (4695)

Formula C₂₁H₂₄ClN₃O

MW 369.89

InChIKey YYGBJEARVDBSJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.9877

PSA 26.79

MR 116.483

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.13358

PM7_Total_Energy_ev -4023.42897

PM7_Electronic_Energy_ev -32332.52261

PM7_Dipole_Debye 3.48344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.868

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 389.45

PM7_COSMO_Volue_cubic_ang 447.27

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 7.868

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.124

PM7_Electronigativity_ev 4.124

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 2.271284188034188

OPENEYE_Name 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(1~{R})-indolin-1-yl]ethanone

SMILES c1ccc2c(c1)CCN2CC(=O)N3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)C(=O)CN1CCc2c1cccc2

InChI 1/C21H24ClN3O/c22-19-7-5-17(6-8-19)15-23-11-13-24(14-12-23)21(26)16-25-10-9-18-3-1-2-4-20(18)25/h1-8H,9-16H2

InChI_3D 1S/C21H24ClN3O/c22-19-7-5-17(6-8-19)15-23-11-13-24(14-12-23)21(26)16-25-10-9-18-3-1-2-4-20(18)25/h1-8H,9-16H2

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,14,15,18,19,16,17,20,21,10,9,12,11,13,26,24,23,22,25/E:(5,6)(7,8)(11,12)(13,14)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s10;s13;s11s15s21;s13s16s17;s18s19s20;d13;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:;0,1.0058,0;.868,-.4978,0;-1.0183,6.7315,0;.2711,7.8925,0;.868,1.5138,0;-1.6909,7.4785,0;-.4016,8.6395,0;1.736,-.0012,0;-.0407,6.9423,0;1.736,1.0058,0;-1.3859,8.4363,0;3.3118,3.219,0;2.6938,-.3125,0;3.2858,.5023,0;1.6651,3.7515,0;2.9543,4.9124,0;.9926,4.4985,0;2.2818,5.6593,0;.6284,6.1991,0;3.0028,2.268,0;2.6938,1.3169,0;2.6427,3.9622,0;1.2976,5.456,0;4.29,3.4269,0;-2.0551,9.1794,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-1.1721,6.2558,0;.7603,7.9957,0;.868,2.0138,0;-2.1797,7.3731,0;-.2457,9.1145,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.8533,3.2883,0;1.2413,3.4862,0;3.2625,5.3061,0;3.3953,4.6768,0;.6855,4.1039,0;.5502,4.7315,0;2.0962,6.1236,0;2.7063,5.9234,0;1,6.5337,0;.2569,5.8646,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL104514_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p0.sdf

Formula	C₂₁H₂₄ClN₃O
MW	369.89
InChIKey	YYGBJEARVDBSJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.9877
PSA	26.79
MR	116.483
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.13358
PM7_Total_Energy_ev	-4023.42897
PM7_Electronic_Energy_ev	-32332.52261
PM7_Dipole_Debye	3.48344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.868
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	389.45
PM7_COSMO_Volue_cubic_ang	447.27
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	7.868
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.124
PM7_Electronigativity_ev	4.124
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	2.271284188034188
OPENEYE_Name	1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(1~{R})-indolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CCN2CC(=O)N3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)C(=O)CN1CCc2c1cccc2
InChI	1/C21H24ClN3O/c22-19-7-5-17(6-8-19)15-23-11-13-24(14-12-23)21(26)16-25-10-9-18-3-1-2-4-20(18)25/h1-8H,9-16H2
InChI_3D	1S/C21H24ClN3O/c22-19-7-5-17(6-8-19)15-23-11-13-24(14-12-23)21(26)16-25-10-9-18-3-1-2-4-20(18)25/h1-8H,9-16H2
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,14,15,18,19,16,17,20,21,10,9,12,11,13,26,24,23,22,25/E:(5,6)(7,8)(11,12)(13,14)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s10;s13;s11s15s21;s13s16s17;s18s19s20;d13;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:;0,1.0058,0;.868,-.4978,0;-1.0183,6.7315,0;.2711,7.8925,0;.868,1.5138,0;-1.6909,7.4785,0;-.4016,8.6395,0;1.736,-.0012,0;-.0407,6.9423,0;1.736,1.0058,0;-1.3859,8.4363,0;3.3118,3.219,0;2.6938,-.3125,0;3.2858,.5023,0;1.6651,3.7515,0;2.9543,4.9124,0;.9926,4.4985,0;2.2818,5.6593,0;.6284,6.1991,0;3.0028,2.268,0;2.6938,1.3169,0;2.6427,3.9622,0;1.2976,5.456,0;4.29,3.4269,0;-2.0551,9.1794,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-1.1721,6.2558,0;.7603,7.9957,0;.868,2.0138,0;-2.1797,7.3731,0;-.2457,9.1145,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.8533,3.2883,0;1.2413,3.4862,0;3.2625,5.3061,0;3.3953,4.6768,0;.6855,4.1039,0;.5502,4.7315,0;2.0962,6.1236,0;2.7063,5.9234,0;1,6.5337,0;.2569,5.8646,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL104514_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p0.sdf