CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101329 (1412)

Formula C₂₂H₂₇ClN₄O

MW 398.93

InChIKey SCGNUORQJVLLNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 5.1805

PSA 51.02

MR 115.595

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.20079

PM7_Total_Energy_ev -4373.30906

PM7_Electronic_Energy_ev -39031.67554

PM7_Dipole_Debye 5.08886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 409.08

PM7_COSMO_Volue_cubic_ang 504.56

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.994716271440083

OPENEYE_Name ~{N},~{N}-dibutyl-2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetamide

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)N(CCCC)CCCC

Canonical_SMILES CCCCN(C(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)CCCC

InChI 1/C22H27ClN4O/c1-3-5-14-26(15-6-4-2)20(28)16-27-21(17-9-11-18(23)12-10-17)25-19-8-7-13-24-22(19)27/h7-13H,3-6,14-16H2,1-2H3

InChI_3D 1S/C22H27ClN4O/c1-3-5-14-26(15-6-4-2)20(28)16-27-21(17-9-11-18(23)12-10-17)25-19-8-7-13-24-22(19)27/h7-13H,3-6,14-16H2,1-2H3

AuxInfo 1/0/N:14,15,17,18,19,20,1,4,2,3,5,6,7,21,22,16,8,10,9,13,12,11,28,23,24,26,25,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;s13;s14;s15;s17;s18;s19;s20;d7s11;s9d12;s11s12s16;s13s21s22;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;4.5206,-6.5079,0;-1.27,-3.1318,0;3.0028,-2.2695,0;3.5695,-6.8169,0;-.2918,-3.3398,0;3.2605,-5.8658,0;.6863,-3.5477,0;2.9515,-4.9147,0;1.6644,-3.7557,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;4.3661,-6.0324,0;4.675,-6.9834,0;4.9961,-6.3534,0;-1.374,-3.6209,0;-1.166,-2.6428,0;-1.759,-3.0278,0;2.5272,-2.424,0;3.4783,-2.115,0;3.724,-7.2924,0;3.094,-6.9714,0;-.1879,-2.8507,0;-.3958,-3.8288,0;2.785,-6.0203,0;3.7361,-5.7113,0;.7903,-3.0587,0;.5823,-4.0368,0;2.476,-5.0692,0;3.4271,-4.7602,0;1.7684,-3.2666,0;1.5605,-4.2448,0;

Duplicates CHEMBL101329

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101329.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101329.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101329.sdf

Formula	C₂₂H₂₇ClN₄O
MW	398.93
InChIKey	SCGNUORQJVLLNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	5.1805
PSA	51.02
MR	115.595
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.20079
PM7_Total_Energy_ev	-4373.30906
PM7_Electronic_Energy_ev	-39031.67554
PM7_Dipole_Debye	5.08886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	409.08
PM7_COSMO_Volue_cubic_ang	504.56
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.994716271440083
OPENEYE_Name	~{N},~{N}-dibutyl-2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)N(CCCC)CCCC
Canonical_SMILES	CCCCN(C(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)CCCC
InChI	1/C22H27ClN4O/c1-3-5-14-26(15-6-4-2)20(28)16-27-21(17-9-11-18(23)12-10-17)25-19-8-7-13-24-22(19)27/h7-13H,3-6,14-16H2,1-2H3
InChI_3D	1S/C22H27ClN4O/c1-3-5-14-26(15-6-4-2)20(28)16-27-21(17-9-11-18(23)12-10-17)25-19-8-7-13-24-22(19)27/h7-13H,3-6,14-16H2,1-2H3
AuxInfo	1/0/N:14,15,17,18,19,20,1,4,2,3,5,6,7,21,22,16,8,10,9,13,12,11,28,23,24,26,25,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;s13;s14;s15;s17;s18;s19;s20;d7s11;s9d12;s11s12s16;s13s21s22;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;4.5206,-6.5079,0;-1.27,-3.1318,0;3.0028,-2.2695,0;3.5695,-6.8169,0;-.2918,-3.3398,0;3.2605,-5.8658,0;.6863,-3.5477,0;2.9515,-4.9147,0;1.6644,-3.7557,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;4.3661,-6.0324,0;4.675,-6.9834,0;4.9961,-6.3534,0;-1.374,-3.6209,0;-1.166,-2.6428,0;-1.759,-3.0278,0;2.5272,-2.424,0;3.4783,-2.115,0;3.724,-7.2924,0;3.094,-6.9714,0;-.1879,-2.8507,0;-.3958,-3.8288,0;2.785,-6.0203,0;3.7361,-5.7113,0;.7903,-3.0587,0;.5823,-4.0368,0;2.476,-5.0692,0;3.4271,-4.7602,0;1.7684,-3.2666,0;1.5605,-4.2448,0;
Duplicates	CHEMBL101329
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101329.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101329.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101329.sdf