CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185636_p7 (2527436)

Formula C₂₁H₂₃ClN₅O

MW 396.9

InChIKey LUHDJLJDTWRZTJ-FWVJOERYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.94688

PSA 76.84

MR 119.702

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.58665

PM7_Total_Energy_ev -4375.52332

PM7_Electronic_Energy_ev -36363.36797

PM7_Dipole_Debye 10.15962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.508

PM7_LUMO_Energy_ev -3.664

PM7_COSMO_Area_square_ang 404.5

PM7_COSMO_Volue_cubic_ang 467.65

PM7_Electron_Affinity_ev 3.664

PM7_Ionization_Energy_ev 11.508

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -7.586

PM7_Electronigativity_ev 7.586

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 7.336485976542581

OPENEYE_Name 2-[4-[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-1-ium-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

SMILES C(#N)c1cccnc1N2CCN(CC2)C(=O)C3CC(C[NH2+]3)c4cccc(c4)Cl

Canonical_SMILES N#Cc1cccnc1N1CCN(CC1)C(=O)[C@@H]1[NH2+]C[C@@H](C1)c1cccc(c1)Cl

InChI 1/C21H22ClN5O/c22-18-5-1-3-15(11-18)17-12-19(25-14-17)21(28)27-9-7-26(8-10-27)20-16(13-23)4-2-6-24-20/h1-6,11,17,19,25H,7-10,12,14H2/p+1/fC21H23ClN5O/h25H/q+1

InChI_3D 1S/C21H22ClN5O/c22-18-5-1-3-15(11-18)17-12-19(25-14-17)21(28)27-9-7-26(8-10-27)20-16(13-23)4-2-6-24-20/h1-6,11,17,19,25H,7-10,12,14H2/p+1/t17-,19-/m1/s1

AuxInfo 1/1/N:2,3,5,4,6,8,15,16,17,18,7,14,1,19,10,9,20,11,21,12,13,28,22,23,24,25,26,27/E:(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;s3;s1s4;s5d7;d6s7;d9;;;;;s15;s16;;s10s14s19;s13s14;t1;d8s12;s19s21;s12s15s16;s13s17s18;d13;s11;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;/rC:1.7328,-.0038,0;10.5858,2.8914,0;-.8675,.4975,0;;9.5907,2.7932,0;10.9978,3.8083,0;9.4152,4.5194,0;-.8675,1.5027,0;.8675,.4975,0;9.0032,3.6025,0;10.4146,4.627,0;.8675,1.5027,0;4.3463,3.4975,0;6.2668,3.5312,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;7.4696,2.443,0;7.2625,3.423,0;5.8593,2.6181,0;2.5981,-.505,0;0,2.0104,0;6.598,1.9435,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;10.8244,5.5391,0;10.8778,2.4855,0;-1.3001,.2469,0;0,-.5,0;9.3857,2.3371,0;11.4954,3.8575,0;9.1215,4.924,0;-1.3012,1.7514,0;6.3721,4.02,0;5.7916,3.6865,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;7.6718,1.9858,0;7.9454,2.5967,0;7.2639,3.923,0;5.5634,2.215,0;6.2245,1.6111,0;6.8901,1.5377,0;

Duplicates CHEMBL5185636_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185636_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185636_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185636_p7.sdf

Formula	C₂₁H₂₃ClN₅O
MW	396.9
InChIKey	LUHDJLJDTWRZTJ-FWVJOERYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.94688
PSA	76.84
MR	119.702
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.58665
PM7_Total_Energy_ev	-4375.52332
PM7_Electronic_Energy_ev	-36363.36797
PM7_Dipole_Debye	10.15962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.508
PM7_LUMO_Energy_ev	-3.664
PM7_COSMO_Area_square_ang	404.5
PM7_COSMO_Volue_cubic_ang	467.65
PM7_Electron_Affinity_ev	3.664
PM7_Ionization_Energy_ev	11.508
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-7.586
PM7_Electronigativity_ev	7.586
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	7.336485976542581
OPENEYE_Name	2-[4-[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-1-ium-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1cccnc1N2CCN(CC2)C(=O)C3CC(C[NH2+]3)c4cccc(c4)Cl
Canonical_SMILES	N#Cc1cccnc1N1CCN(CC1)C(=O)[C@@H]1[NH2+]C[C@@H](C1)c1cccc(c1)Cl
InChI	1/C21H22ClN5O/c22-18-5-1-3-15(11-18)17-12-19(25-14-17)21(28)27-9-7-26(8-10-27)20-16(13-23)4-2-6-24-20/h1-6,11,17,19,25H,7-10,12,14H2/p+1/fC21H23ClN5O/h25H/q+1
InChI_3D	1S/C21H22ClN5O/c22-18-5-1-3-15(11-18)17-12-19(25-14-17)21(28)27-9-7-26(8-10-27)20-16(13-23)4-2-6-24-20/h1-6,11,17,19,25H,7-10,12,14H2/p+1/t17-,19-/m1/s1
AuxInfo	1/1/N:2,3,5,4,6,8,15,16,17,18,7,14,1,19,10,9,20,11,21,12,13,28,22,23,24,25,26,27/E:(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;s3;s1s4;s5d7;d6s7;d9;;;;;s15;s16;;s10s14s19;s13s14;t1;d8s12;s19s21;s12s15s16;s13s17s18;d13;s11;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;/rC:1.7328,-.0038,0;10.5858,2.8914,0;-.8675,.4975,0;;9.5907,2.7932,0;10.9978,3.8083,0;9.4152,4.5194,0;-.8675,1.5027,0;.8675,.4975,0;9.0032,3.6025,0;10.4146,4.627,0;.8675,1.5027,0;4.3463,3.4975,0;6.2668,3.5312,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;7.4696,2.443,0;7.2625,3.423,0;5.8593,2.6181,0;2.5981,-.505,0;0,2.0104,0;6.598,1.9435,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;10.8244,5.5391,0;10.8778,2.4855,0;-1.3001,.2469,0;0,-.5,0;9.3857,2.3371,0;11.4954,3.8575,0;9.1215,4.924,0;-1.3012,1.7514,0;6.3721,4.02,0;5.7916,3.6865,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;7.6718,1.9858,0;7.9454,2.5967,0;7.2639,3.923,0;5.5634,2.215,0;6.2245,1.6111,0;6.8901,1.5377,0;
Duplicates	CHEMBL5185636_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185636_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185636_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185636_p7.sdf