CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107785 (8334)

Formula C₂₁H₂₄BrN₃O

MW 414.34

InChIKey BENQQKWGAOTNGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 4.9549

PSA 37.61

MR 110.039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.27829

PM7_Total_Energy_ev -3979.18648

PM7_Electronic_Energy_ev -33892.9343

PM7_Dipole_Debye 6.02056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 392.66

PM7_COSMO_Volue_cubic_ang 461.63

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.7966540863344247

OPENEYE_Name 2-(6-bromo-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-~{N},~{N}-dipropyl-acetamide

SMILES c1ccc(cc1)c2c(n3c(n2)ccc(c3)Br)CC(=O)N(CCC)CCC

Canonical_SMILES CCCN(C(=O)Cc1c(nc2n1cc(Br)cc2)c1ccccc1)CCC

InChI 1/C21H24BrN3O/c1-3-12-24(13-4-2)20(26)14-18-21(16-8-6-5-7-9-16)23-19-11-10-17(22)15-25(18)19/h5-11,15H,3-4,12-14H2,1-2H3

InChI_3D 1S/C21H24BrN3O/c1-3-12-24(13-4-2)20(26)14-18-21(16-8-6-5-7-9-16)23-19-11-10-17(22)15-25(18)19/h5-11,15H,3-4,12-14H2,1-2H3

AuxInfo 1/0/N:15,16,18,19,1,2,3,4,5,11,10,20,21,17,12,6,13,8,9,14,7,26,22,24,23,25/E:(1,2)(3,4)(6,7)(8,9)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;;;s8s14;s15;s16;s18;s19;s7d9;s8s9s12;s14s20s21;d14;s13;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.3119,3.2189,0;3.5699,6.8152,0;-.2917,3.3384,0;3.0029,2.2678,0;3.2609,5.8642,0;.6865,3.5463,0;2.9518,4.9131,0;1.6646,3.7542,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;-.8675,1.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.0944,6.9697,0;4.0455,6.6607,0;3.7245,7.2907,0;-.1877,2.8493,0;-.3956,3.8275,0;-.7807,3.2345,0;2.5273,2.4224,0;3.4784,2.1133,0;2.7854,6.0187,0;3.7364,5.7096,0;.5825,4.0354,0;.7904,3.0572,0;2.4763,5.0676,0;3.4274,4.7586,0;1.5607,4.2433,0;1.7686,3.2651,0;

Duplicates CHEMBL107785

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107785.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107785.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107785.sdf

Formula	C₂₁H₂₄BrN₃O
MW	414.34
InChIKey	BENQQKWGAOTNGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	4.9549
PSA	37.61
MR	110.039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.27829
PM7_Total_Energy_ev	-3979.18648
PM7_Electronic_Energy_ev	-33892.9343
PM7_Dipole_Debye	6.02056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	392.66
PM7_COSMO_Volue_cubic_ang	461.63
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.7966540863344247
OPENEYE_Name	2-(6-bromo-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-~{N},~{N}-dipropyl-acetamide
SMILES	c1ccc(cc1)c2c(n3c(n2)ccc(c3)Br)CC(=O)N(CCC)CCC
Canonical_SMILES	CCCN(C(=O)Cc1c(nc2n1cc(Br)cc2)c1ccccc1)CCC
InChI	1/C21H24BrN3O/c1-3-12-24(13-4-2)20(26)14-18-21(16-8-6-5-7-9-16)23-19-11-10-17(22)15-25(18)19/h5-11,15H,3-4,12-14H2,1-2H3
InChI_3D	1S/C21H24BrN3O/c1-3-12-24(13-4-2)20(26)14-18-21(16-8-6-5-7-9-16)23-19-11-10-17(22)15-25(18)19/h5-11,15H,3-4,12-14H2,1-2H3
AuxInfo	1/0/N:15,16,18,19,1,2,3,4,5,11,10,20,21,17,12,6,13,8,9,14,7,26,22,24,23,25/E:(1,2)(3,4)(6,7)(8,9)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;;;s8s14;s15;s16;s18;s19;s7d9;s8s9s12;s14s20s21;d14;s13;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.3119,3.2189,0;3.5699,6.8152,0;-.2917,3.3384,0;3.0029,2.2678,0;3.2609,5.8642,0;.6865,3.5463,0;2.9518,4.9131,0;1.6646,3.7542,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;-.8675,1.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.0944,6.9697,0;4.0455,6.6607,0;3.7245,7.2907,0;-.1877,2.8493,0;-.3956,3.8275,0;-.7807,3.2345,0;2.5273,2.4224,0;3.4784,2.1133,0;2.7854,6.0187,0;3.7364,5.7096,0;.5825,4.0354,0;.7904,3.0572,0;2.4763,5.0676,0;3.4274,4.7586,0;1.5607,4.2433,0;1.7686,3.2651,0;
Duplicates	CHEMBL107785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107785.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107785.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107785.sdf