CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101564_p0 (1653)

Formula C₂₃H₂₂ClN₅O

MW 419.91

InChIKey IHJXPUJVCXRXDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

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 3.19

logP 3.78958

PSA 73.95

MR 119.109

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.05002

PM7_Total_Energy_ev -4613.47774

PM7_Electronic_Energy_ev -40813.86133

PM7_Dipole_Debye 3.80284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 395.21

PM7_COSMO_Volue_cubic_ang 514.52

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 3.0396984777517564

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2CNC3CCN(C3)C(=O)c4ccccc4Cl

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN[C@H]1CCN(C1)C(=O)c1ccccc1Cl

InChI 1/C23H22ClN5O/c24-22-4-2-1-3-21(22)23(30)28-10-9-19(15-28)27-13-20-12-26-16-29(20)14-18-7-5-17(11-25)6-8-18/h1-8,12,16,19,27H,9-10,13-15H2

InChI_3D 1S/C23H22ClN5O/c24-22-4-2-1-3-21(22)23(30)28-10-9-19(15-28)27-13-20-12-26-16-29(20)14-18-7-5-17(11-25)6-8-18/h1-8,12,16,19,27H,9-10,13-15H2/t19-/m0/s1

AuxInfo 1/0/N:2,3,6,9,4,5,7,8,18,19,1,10,23,22,20,11,12,14,21,16,13,15,17,30,24,25,28,27,26,29/E:(5,6)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;s1s4d5;d6;s7d8;d9s13;d10;s13;;s18;;s18s20;s14;s16;t1;s10d11;s11s16s22;s17s19s20;s21s23;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s28;/rC:.493,6.553,0;-8.4702,-.6466,0;-9.2847,-.0664,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.5581,-.2366,0;1.3644,4.0516,0;-.3706,4.049,0;-9.1861,.934,0;;1.3131,.9519,0;.4946,5.553,0;-7.4595,.7638,0;.4976,3.5426,0;-8.273,1.3541,0;-.3065,.9519,0;-5.8633,1.4812,0;-4.096,-.4137,0;-5.0468,-.1041,0;-4.0973,1.2083,0;-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;-5.0522,.8963,0;-2.2089,1.5692,0;-5.7623,2.4761,0;-8.1749,2.3493,0;-8.5192,-1.1442,0;-9.7398,-.2734,0;1.7951,5.3081,0;-.8052,5.3041,0;-7.1521,-.5284,0;1.7985,3.8036,0;-.804,3.7996,0;-9.5934,1.2241,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.6627,-.6632,0;-4.2992,-.8705,0;-5.15,-.5933,0;-5.5442,-.0535,0;-4.3011,1.6648,0;-3.6643,1.4584,0;-3.1369,.0636,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.313,2.0582,0;

Duplicates CHEMBL101564_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p0.sdf

Formula	C₂₃H₂₂ClN₅O
MW	419.91
InChIKey	IHJXPUJVCXRXDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
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	3.19
logP	3.78958
PSA	73.95
MR	119.109
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.05002
PM7_Total_Energy_ev	-4613.47774
PM7_Electronic_Energy_ev	-40813.86133
PM7_Dipole_Debye	3.80284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	395.21
PM7_COSMO_Volue_cubic_ang	514.52
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	3.0396984777517564
OPENEYE_Name	4-[[5-[[[(3~{S})-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CNC3CCN(C3)C(=O)c4ccccc4Cl
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN[C@H]1CCN(C1)C(=O)c1ccccc1Cl
InChI	1/C23H22ClN5O/c24-22-4-2-1-3-21(22)23(30)28-10-9-19(15-28)27-13-20-12-26-16-29(20)14-18-7-5-17(11-25)6-8-18/h1-8,12,16,19,27H,9-10,13-15H2
InChI_3D	1S/C23H22ClN5O/c24-22-4-2-1-3-21(22)23(30)28-10-9-19(15-28)27-13-20-12-26-16-29(20)14-18-7-5-17(11-25)6-8-18/h1-8,12,16,19,27H,9-10,13-15H2/t19-/m0/s1
AuxInfo	1/0/N:2,3,6,9,4,5,7,8,18,19,1,10,23,22,20,11,12,14,21,16,13,15,17,30,24,25,28,27,26,29/E:(5,6)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;s1s4d5;d6;s7d8;d9s13;d10;s13;;s18;;s18s20;s14;s16;t1;s10d11;s11s16s22;s17s19s20;s21s23;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s28;/rC:.493,6.553,0;-8.4702,-.6466,0;-9.2847,-.0664,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.5581,-.2366,0;1.3644,4.0516,0;-.3706,4.049,0;-9.1861,.934,0;;1.3131,.9519,0;.4946,5.553,0;-7.4595,.7638,0;.4976,3.5426,0;-8.273,1.3541,0;-.3065,.9519,0;-5.8633,1.4812,0;-4.096,-.4137,0;-5.0468,-.1041,0;-4.0973,1.2083,0;-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;-5.0522,.8963,0;-2.2089,1.5692,0;-5.7623,2.4761,0;-8.1749,2.3493,0;-8.5192,-1.1442,0;-9.7398,-.2734,0;1.7951,5.3081,0;-.8052,5.3041,0;-7.1521,-.5284,0;1.7985,3.8036,0;-.804,3.7996,0;-9.5934,1.2241,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.6627,-.6632,0;-4.2992,-.8705,0;-5.15,-.5933,0;-5.5442,-.0535,0;-4.3011,1.6648,0;-3.6643,1.4584,0;-3.1369,.0636,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.313,2.0582,0;
Duplicates	CHEMBL101564_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101564_p0.sdf