CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104496_p7 (4679)

Formula C₂₀H₂₁Cl₂N₄O

MW 404.32

InChIKey QIDPSTINRHXLAQ-OIJSAJMTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 5.1563

PSA 62.22

MR 114.989

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.57679

PM7_Total_Energy_ev -4307.41043

PM7_Electronic_Energy_ev -35219.11611

PM7_Dipole_Debye 20.12688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.172

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 391.19

PM7_COSMO_Volue_cubic_ang 458.98

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 11.172

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -7.342

PM7_Electronigativity_ev 7.342

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 7.037201566579634

OPENEYE_Name 2,4-dichloro-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide

SMILES c1cc(cc(c1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C)Cl)Cl

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1Cl)Cl

InChI 1/C20H20Cl2N4O/c1-26-8-6-12(7-9-26)15-11-23-17-4-5-18(24-19(15)17)25-20(27)14-3-2-13(21)10-16(14)22/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,27)/p+1/fC20H21Cl2N4O/h25-26H/q+1

InChI_3D 1S/C20H20Cl2N4O/c1-26-8-6-12(7-9-26)15-11-23-17-4-5-18(24-19(15)17)25-20(27)14-3-2-13(21)10-16(14)22/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,27)/p+1

AuxInfo 1/1/N:20,3,1,2,4,15,16,17,18,5,6,19,11,7,8,12,10,13,9,14,26,27,22,21,24,23,25/E:(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+NOClClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d6;s8;s2d9;s3d5;s5d7;s4;s7;;;s15;s16;s8s15s16;;s9d13;s6s10;s17s18s20;s13s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s23;/rC:-2.599,-2.5043,0;.868,.5079,0;-3.4644,-3.0055,0;;-2.5991,-4.5094,0;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4688,-4.0055,0;-1.7249,-4.0134,0;0,-1.0058,0;-.8639,-2.507,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3363,-4.5029,0;-.8596,-4.5147,0;-2.5989,-2.0043,0;.868,1.0079,0;-3.897,-2.7548,0;-.4337,.2487,0;-2.6013,-5.0094,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL104496_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p7.sdf

Formula	C₂₀H₂₁Cl₂N₄O
MW	404.32
InChIKey	QIDPSTINRHXLAQ-OIJSAJMTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	5.1563
PSA	62.22
MR	114.989
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.57679
PM7_Total_Energy_ev	-4307.41043
PM7_Electronic_Energy_ev	-35219.11611
PM7_Dipole_Debye	20.12688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.172
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	391.19
PM7_COSMO_Volue_cubic_ang	458.98
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	11.172
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-7.342
PM7_Electronigativity_ev	7.342
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	7.037201566579634
OPENEYE_Name	2,4-dichloro-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1cc(cc(c1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C)Cl)Cl
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1Cl)Cl
InChI	1/C20H20Cl2N4O/c1-26-8-6-12(7-9-26)15-11-23-17-4-5-18(24-19(15)17)25-20(27)14-3-2-13(21)10-16(14)22/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,27)/p+1/fC20H21Cl2N4O/h25-26H/q+1
InChI_3D	1S/C20H20Cl2N4O/c1-26-8-6-12(7-9-26)15-11-23-17-4-5-18(24-19(15)17)25-20(27)14-3-2-13(21)10-16(14)22/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,27)/p+1
AuxInfo	1/1/N:20,3,1,2,4,15,16,17,18,5,6,19,11,7,8,12,10,13,9,14,26,27,22,21,24,23,25/E:(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+NOClClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d6;s8;s2d9;s3d5;s5d7;s4;s7;;;s15;s16;s8s15s16;;s9d13;s6s10;s17s18s20;s13s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s23;/rC:-2.599,-2.5043,0;.868,.5079,0;-3.4644,-3.0055,0;;-2.5991,-4.5094,0;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4688,-4.0055,0;-1.7249,-4.0134,0;0,-1.0058,0;-.8639,-2.507,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3363,-4.5029,0;-.8596,-4.5147,0;-2.5989,-2.0043,0;.868,1.0079,0;-3.897,-2.7548,0;-.4337,.2487,0;-2.6013,-5.0094,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL104496_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p7.sdf