CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103793_p0 (3903)

Formula C₁₉H₂₂ClN₅O

MW 371.87

InChIKey NDXNZSOCHVAYFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.7717

PSA 54.26

MR 104.07

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.15046

PM7_Total_Energy_ev -4122.452

PM7_Electronic_Energy_ev -35060.62274

PM7_Dipole_Debye 3.95274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 359.68

PM7_COSMO_Volue_cubic_ang 457.19

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 2.9787310542672722

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

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

Canonical_SMILES CN(CCN(C(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)C)C

InChI 1/C19H22ClN5O/c1-23(2)11-12-24(3)17(26)13-25-18(14-6-8-15(20)9-7-14)22-16-5-4-10-21-19(16)25/h4-10H,11-13H2,1-3H3

InChI_3D 1S/C19H22ClN5O/c1-23(2)11-12-24(3)17(26)13-25-18(14-6-8-15(20)9-7-14)22-16-5-4-10-21-19(16)25/h4-10H,11-13H2,1-3H3

AuxInfo 1/0/N:15,16,14,1,4,2,3,5,6,7,19,18,17,8,10,9,13,12,11,26,20,21,24,23,22,25/E:(1,2)(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;;s13;;s18;d7s11;s9d12;s11s12s17;s13s14s18;s15s16s19;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/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;1.6644,-3.7557,0;2.9003,-7.56,0;4.5476,-7.0248,0;3.0028,-2.2695,0;2.9515,-4.9147,0;3.2605,-5.8658,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;3.5695,-6.8169,0;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;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.5288,-7.2254,0;3.2719,-7.8946,0;2.5657,-7.9315,0;4.4436,-7.5139,0;4.6516,-6.5358,0;5.0367,-7.1288,0;2.5272,-2.424,0;3.4783,-2.115,0;3.4271,-4.7602,0;2.476,-5.0692,0;2.785,-6.0203,0;3.7361,-5.7113,0;

Duplicates CHEMBL103793_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p0.sdf

Formula	C₁₉H₂₂ClN₅O
MW	371.87
InChIKey	NDXNZSOCHVAYFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.7717
PSA	54.26
MR	104.07
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.15046
PM7_Total_Energy_ev	-4122.452
PM7_Electronic_Energy_ev	-35060.62274
PM7_Dipole_Debye	3.95274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	359.68
PM7_COSMO_Volue_cubic_ang	457.19
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	2.9787310542672722
OPENEYE_Name	2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-~{N}-[2-(dimethylamino)ethyl]-~{N}-methyl-acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)N(C)CCN(C)C
Canonical_SMILES	CN(CCN(C(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)C)C
InChI	1/C19H22ClN5O/c1-23(2)11-12-24(3)17(26)13-25-18(14-6-8-15(20)9-7-14)22-16-5-4-10-21-19(16)25/h4-10H,11-13H2,1-3H3
InChI_3D	1S/C19H22ClN5O/c1-23(2)11-12-24(3)17(26)13-25-18(14-6-8-15(20)9-7-14)22-16-5-4-10-21-19(16)25/h4-10H,11-13H2,1-3H3
AuxInfo	1/0/N:15,16,14,1,4,2,3,5,6,7,19,18,17,8,10,9,13,12,11,26,20,21,24,23,22,25/E:(1,2)(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;;s13;;s18;d7s11;s9d12;s11s12s17;s13s14s18;s15s16s19;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/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;1.6644,-3.7557,0;2.9003,-7.56,0;4.5476,-7.0248,0;3.0028,-2.2695,0;2.9515,-4.9147,0;3.2605,-5.8658,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;3.5695,-6.8169,0;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;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.5288,-7.2254,0;3.2719,-7.8946,0;2.5657,-7.9315,0;4.4436,-7.5139,0;4.6516,-6.5358,0;5.0367,-7.1288,0;2.5272,-2.424,0;3.4783,-2.115,0;3.4271,-4.7602,0;2.476,-5.0692,0;2.785,-6.0203,0;3.7361,-5.7113,0;
Duplicates	CHEMBL103793_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p0.sdf