CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191732_p0 (2534069)

Formula C₁₉H₂₂N₆O

MW 350.42

InChIKey PTAGNGLEHOXOCG-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.5648

PSA 77.15

MR 108.779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.8252

PM7_Total_Energy_ev -4041.85799

PM7_Electronic_Energy_ev -32130.52313

PM7_Dipole_Debye 3.54145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 370.46

PM7_COSMO_Volue_cubic_ang 424.18

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.447955158631027

OPENEYE_Name ~{N}-(1~{H}-indazol-4-yl)-4-[(3-methyl-2-pyridyl)methyl]piperazine-1-carboxamide

SMILES c1cc2c(cn[nH]2)c(c1)NC(=O)N3CCN(CC3)Cc4c(cccn4)C

Canonical_SMILES O=C(N1CCN(CC1)Cc1ncccc1C)Nc1cccc2c1cn[nH]2

InChI 1/C19H22N6O/c1-14-4-3-7-20-18(14)13-24-8-10-25(11-9-24)19(26)22-16-5-2-6-17-15(16)12-21-23-17/h2-7,12H,8-11,13H2,1H3,(H,21,23)(H,22,26)/f/h22-23H

InChI_3D 1S/C19H22N6O/c1-14-4-3-7-20-18(14)13-24-8-10-25(11-9-24)19(26)22-16-5-2-6-17-15(16)12-21-23-17/h2-7,12H,8-11,13H2,1H3,(H,21,23)(H,22,26)

AuxInfo 1/1/N:18,1,2,3,5,4,6,16,17,14,15,7,19,9,8,11,10,12,13,20,21,25,22,24,23,26/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s7;s3;s4d8;d5s8;d9;;;;s14;s15;s9;s12;d6s12;d7;s10s21;s13s14s15;s16s17s19;s11s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s25;/rC:0,1.0058,0;.0061,-9.0128,0;.8695,-8.5082,0;.868,1.5137,0;;-.8656,-8.5122,0;2.6938,-.3126,0;1.736,-.0013,0;.87,-7.5081,0;1.736,1.0058,0;.868,-.4979,0;-.0017,-7.0076,0;.0011,-1.9974,0;.8677,-3.4955,0;-.8671,-3.4945,0;.8671,-4.5006,0;-.8677,-4.4996,0;1.7356,-7.0073,0;-.0011,-6.0076,0;-.8739,-7.5071,0;3.2858,.5022,0;2.6938,1.3168,0;.0006,-2.9974,0;-.0006,-5.0076,0;.8674,-1.4979,0;-.8646,-1.4969,0;-.4337,1.2545,0;.008,-9.5127,0;1.3031,-8.7571,0;.868,2.0137,0;-.4327,-.2506,0;-1.2973,-8.7645,0;2.8483,-.7881,0;1.0381,-3.0254,0;1.3601,-3.5821,0;-1.3596,-3.5806,0;-1.037,-3.0243,0;1.3594,-4.4131,0;1.0397,-4.9699,0;-1.0408,-4.9687,0;-1.3599,-4.4116,0;1.4852,-6.5745,0;1.986,-7.4401,0;2.1684,-6.7569,0;-.5011,-6.0073,0;.4989,-6.0079,0;2.8483,1.7923,0;1.3003,-1.7481,0;

Duplicates CHEMBL5191732_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p0.sdf

Formula	C₁₉H₂₂N₆O
MW	350.42
InChIKey	PTAGNGLEHOXOCG-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.5648
PSA	77.15
MR	108.779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.8252
PM7_Total_Energy_ev	-4041.85799
PM7_Electronic_Energy_ev	-32130.52313
PM7_Dipole_Debye	3.54145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	370.46
PM7_COSMO_Volue_cubic_ang	424.18
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.447955158631027
OPENEYE_Name	~{N}-(1~{H}-indazol-4-yl)-4-[(3-methyl-2-pyridyl)methyl]piperazine-1-carboxamide
SMILES	c1cc2c(cn[nH]2)c(c1)NC(=O)N3CCN(CC3)Cc4c(cccn4)C
Canonical_SMILES	O=C(N1CCN(CC1)Cc1ncccc1C)Nc1cccc2c1cn[nH]2
InChI	1/C19H22N6O/c1-14-4-3-7-20-18(14)13-24-8-10-25(11-9-24)19(26)22-16-5-2-6-17-15(16)12-21-23-17/h2-7,12H,8-11,13H2,1H3,(H,21,23)(H,22,26)/f/h22-23H
InChI_3D	1S/C19H22N6O/c1-14-4-3-7-20-18(14)13-24-8-10-25(11-9-24)19(26)22-16-5-2-6-17-15(16)12-21-23-17/h2-7,12H,8-11,13H2,1H3,(H,21,23)(H,22,26)
AuxInfo	1/1/N:18,1,2,3,5,4,6,16,17,14,15,7,19,9,8,11,10,12,13,20,21,25,22,24,23,26/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s7;s3;s4d8;d5s8;d9;;;;s14;s15;s9;s12;d6s12;d7;s10s21;s13s14s15;s16s17s19;s11s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s25;/rC:0,1.0058,0;.0061,-9.0128,0;.8695,-8.5082,0;.868,1.5137,0;;-.8656,-8.5122,0;2.6938,-.3126,0;1.736,-.0013,0;.87,-7.5081,0;1.736,1.0058,0;.868,-.4979,0;-.0017,-7.0076,0;.0011,-1.9974,0;.8677,-3.4955,0;-.8671,-3.4945,0;.8671,-4.5006,0;-.8677,-4.4996,0;1.7356,-7.0073,0;-.0011,-6.0076,0;-.8739,-7.5071,0;3.2858,.5022,0;2.6938,1.3168,0;.0006,-2.9974,0;-.0006,-5.0076,0;.8674,-1.4979,0;-.8646,-1.4969,0;-.4337,1.2545,0;.008,-9.5127,0;1.3031,-8.7571,0;.868,2.0137,0;-.4327,-.2506,0;-1.2973,-8.7645,0;2.8483,-.7881,0;1.0381,-3.0254,0;1.3601,-3.5821,0;-1.3596,-3.5806,0;-1.037,-3.0243,0;1.3594,-4.4131,0;1.0397,-4.9699,0;-1.0408,-4.9687,0;-1.3599,-4.4116,0;1.4852,-6.5745,0;1.986,-7.4401,0;2.1684,-6.7569,0;-.5011,-6.0073,0;.4989,-6.0079,0;2.8483,1.7923,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5191732_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p0.sdf