CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101561_p0 (1647)

Formula C₂₂H₂₀ClN₅O

MW 405.89

InChIKey JATLZNPDYCNKTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.80748

PSA 73.95

MR 114.639

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.47637

PM7_Total_Energy_ev -4463.58177

PM7_Electronic_Energy_ev -37892.10008

PM7_Dipole_Debye 7.82962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 396.2

PM7_COSMO_Volue_cubic_ang 483.64

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.0720543368950346

OPENEYE_Name 4-[[5-[[[(3~{S})-1-(4-chlorophenyl)-2-oxo-pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2cncc2CNC3C(=O)N(CC3)c4ccc(cc4)Cl

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN[C@H]1CCN(C1=O)c1ccc(cc1)Cl

InChI 1/C22H20ClN5O/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17/h1-8,12,15,21,26H,9-10,13-14H2

InChI_3D 1S/C22H20ClN5O/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17/h1-8,12,15,21,26H,9-10,13-14H2/t21-/m0/s1

AuxInfo 1/0/N:2,3,4,5,8,9,6,7,18,19,1,10,22,21,11,12,13,15,14,16,20,17,29,23,24,27,25,26,28/E:(1,2)(3,4)(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;s1s2d3;s4d5;s6d7;s8d9;d10;;;s18;s17s18;s13;s16;t1;s10d11;s11s16s21;s14s17s19;s20s22;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s21;s22;s22;s27;/rC:.493,6.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-5.7478,-1.6898,0;-6.7715,-.289,0;-6.5594,-2.2829,0;-7.5831,-.8821,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-5.858,-.6958,0;-7.4811,-1.882,0;-.3065,.9519,0;-4.0978,-.4104,0;-4.0986,1.2072,0;-5.0515,.8988,0;-3.5089,.3977,0;.4992,2.5426,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0506,-.1058,0;-2.2089,1.5692,0;-3.7871,-1.361,0;-8.2885,-2.4721,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-5.2902,-1.8912,0;-6.8245,.2082,0;-6.5043,-2.7798,0;-8.0398,-.6786,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.3018,1.6641,0;-3.6657,1.4574,0;-5.5487,.8464,0;-5.1552,1.3879,0;-3.1375,.063,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.313,2.0582,0;

Duplicates CHEMBL101561_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p0.sdf

Formula	C₂₂H₂₀ClN₅O
MW	405.89
InChIKey	JATLZNPDYCNKTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.80748
PSA	73.95
MR	114.639
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.47637
PM7_Total_Energy_ev	-4463.58177
PM7_Electronic_Energy_ev	-37892.10008
PM7_Dipole_Debye	7.82962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	396.2
PM7_COSMO_Volue_cubic_ang	483.64
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.0720543368950346
OPENEYE_Name	4-[[5-[[[(3~{S})-1-(4-chlorophenyl)-2-oxo-pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CNC3C(=O)N(CC3)c4ccc(cc4)Cl
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN[C@H]1CCN(C1=O)c1ccc(cc1)Cl
InChI	1/C22H20ClN5O/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17/h1-8,12,15,21,26H,9-10,13-14H2
InChI_3D	1S/C22H20ClN5O/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17/h1-8,12,15,21,26H,9-10,13-14H2/t21-/m0/s1
AuxInfo	1/0/N:2,3,4,5,8,9,6,7,18,19,1,10,22,21,11,12,13,15,14,16,20,17,29,23,24,27,25,26,28/E:(1,2)(3,4)(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;s1s2d3;s4d5;s6d7;s8d9;d10;;;s18;s17s18;s13;s16;t1;s10d11;s11s16s21;s14s17s19;s20s22;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s21;s22;s22;s27;/rC:.493,6.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-5.7478,-1.6898,0;-6.7715,-.289,0;-6.5594,-2.2829,0;-7.5831,-.8821,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-5.858,-.6958,0;-7.4811,-1.882,0;-.3065,.9519,0;-4.0978,-.4104,0;-4.0986,1.2072,0;-5.0515,.8988,0;-3.5089,.3977,0;.4992,2.5426,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0506,-.1058,0;-2.2089,1.5692,0;-3.7871,-1.361,0;-8.2885,-2.4721,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-5.2902,-1.8912,0;-6.8245,.2082,0;-6.5043,-2.7798,0;-8.0398,-.6786,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.3018,1.6641,0;-3.6657,1.4574,0;-5.5487,.8464,0;-5.1552,1.3879,0;-3.1375,.063,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.313,2.0582,0;
Duplicates	CHEMBL101561_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p0.sdf