CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191370 (2533685)

Formula C₁₁H₁₄ClN₃O

MW 239.7

InChIKey DDHRRRBBKQJRMS-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 2.2439

PSA 49.57

MR 71.0084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.24029

PM7_Total_Energy_ev -2660.81027

PM7_Electronic_Energy_ev -16574.44075

PM7_Dipole_Debye 4.91103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 256.93

PM7_COSMO_Volue_cubic_ang 274.39

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.198763126204239

OPENEYE_Name 4-(3-chlorophenyl)piperazine-1-carboxamide

SMILES c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)N

Canonical_SMILES Clc1cccc(c1)N1CCN(CC1)C(=O)N

InChI 1/C11H14ClN3O/c12-9-2-1-3-10(8-9)14-4-6-15(7-5-14)11(13)16/h1-3,8H,4-7H2,(H2,13,16)/f/h13H2

InChI_3D 1S/C11H14ClN3O/c12-9-2-1-3-10(8-9)14-4-6-15(7-5-14)11(13)16/h1-3,8H,4-7H2,(H2,13,16)

AuxInfo 1/1/N:1,3,2,8,9,10,11,4,6,5,7,16,14,12,13,15/E:(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCNNNOClHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s9;s5s8s9;s7s10s11;s7;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;.8674,-1.4976,0;-.0069,-3.0066,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,3.0126,0;.0014,3.0126,0;-.8722,-3.5079,0;2.1708,-3.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.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;2.1664,2.7626,0;1.7334,3.5126,0;

Duplicates CHEMBL5191370

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191370.sdf

Formula	C₁₁H₁₄ClN₃O
MW	239.7
InChIKey	DDHRRRBBKQJRMS-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	2.2439
PSA	49.57
MR	71.0084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.24029
PM7_Total_Energy_ev	-2660.81027
PM7_Electronic_Energy_ev	-16574.44075
PM7_Dipole_Debye	4.91103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	256.93
PM7_COSMO_Volue_cubic_ang	274.39
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.198763126204239
OPENEYE_Name	4-(3-chlorophenyl)piperazine-1-carboxamide
SMILES	c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)N
Canonical_SMILES	Clc1cccc(c1)N1CCN(CC1)C(=O)N
InChI	1/C11H14ClN3O/c12-9-2-1-3-10(8-9)14-4-6-15(7-5-14)11(13)16/h1-3,8H,4-7H2,(H2,13,16)/f/h13H2
InChI_3D	1S/C11H14ClN3O/c12-9-2-1-3-10(8-9)14-4-6-15(7-5-14)11(13)16/h1-3,8H,4-7H2,(H2,13,16)
AuxInfo	1/1/N:1,3,2,8,9,10,11,4,6,5,7,16,14,12,13,15/E:(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCNNNOClHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s9;s5s8s9;s7s10s11;s7;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;.8674,-1.4976,0;-.0069,-3.0066,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,3.0126,0;.0014,3.0126,0;-.8722,-3.5079,0;2.1708,-3.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.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;2.1664,2.7626,0;1.7334,3.5126,0;
Duplicates	CHEMBL5191370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191370.sdf