CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191732_p7 (2534070)

Formula C₁₉H₂₃N₆O

MW 351.43

InChIKey PTAGNGLEHOXOCG-YLOUTSJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.779

PSA 78.35

MR 109.742

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.76465

PM7_Total_Energy_ev -4049.14585

PM7_Electronic_Energy_ev -32802.0652

PM7_Dipole_Debye 13.8129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.706

PM7_LUMO_Energy_ev -4.189

PM7_COSMO_Area_square_ang 372.98

PM7_COSMO_Volue_cubic_ang 427.63

PM7_Electron_Affinity_ev 4.189

PM7_Ionization_Energy_ev 10.706

PM7_Energy_Gap_ev 6.517

PM7_Global_Hardness_ev 3.2585

PM7_Global_Softness_ev 0.3068896731624981

PM7_Chemical_Potential_ev -7.4475

PM7_Electronigativity_ev 7.4475

PM7_Back_Donation_Energy_ev -0.814625

PM7_Electrophilicity_ev 8.510857181218352

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

SMILES c1cc2c(cn[nH]2)c(c1)NC(=O)N3CC[NH+](CC3)Cc4c(cccn4)C

Canonical_SMILES O=C(N1CC[NH+](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)/p+1/fC19H23N6O/h22-24H/q+1

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)/p+1

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:49nCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:0,1.0058,0;3.5506,-9.2142,0;3.8859,-8.272,0;.868,1.5137,0;;2.5615,-9.393,0;2.6938,-.3126,0;1.736,-.0013,0;3.242,-7.5069,0;1.736,1.0058,0;.868,-.4979,0;2.2528,-7.6857,0;.0011,-1.9974,0;.8677,-3.4955,0;-.8671,-3.4945,0;.8671,-4.5006,0;-.8677,-4.4996,0;3.5813,-6.5662,0;1.1261,-6.3467,0;1.9076,-8.6297,0;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;3.8742,-9.5954,0;4.3779,-8.1831,0;.868,2.0137,0;-.4327,-.2506,0;2.3939,-9.8641,0;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;3.111,-6.3965,0;4.0517,-6.7359,0;3.751,-6.0959,0;.7435,-6.6686,0;1.5087,-6.0247,0;2.8483,1.7923,0;1.3003,-1.7481,0;-.3229,-5.3898,0;

Duplicates CHEMBL5191732_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p7.sdf

Formula	C₁₉H₂₃N₆O
MW	351.43
InChIKey	PTAGNGLEHOXOCG-YLOUTSJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.779
PSA	78.35
MR	109.742
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.76465
PM7_Total_Energy_ev	-4049.14585
PM7_Electronic_Energy_ev	-32802.0652
PM7_Dipole_Debye	13.8129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.706
PM7_LUMO_Energy_ev	-4.189
PM7_COSMO_Area_square_ang	372.98
PM7_COSMO_Volue_cubic_ang	427.63
PM7_Electron_Affinity_ev	4.189
PM7_Ionization_Energy_ev	10.706
PM7_Energy_Gap_ev	6.517
PM7_Global_Hardness_ev	3.2585
PM7_Global_Softness_ev	0.3068896731624981
PM7_Chemical_Potential_ev	-7.4475
PM7_Electronigativity_ev	7.4475
PM7_Back_Donation_Energy_ev	-0.814625
PM7_Electrophilicity_ev	8.510857181218352
OPENEYE_Name	~{N}-(1~{H}-indazol-4-yl)-4-[(3-methyl-2-pyridyl)methyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc2c(cn[nH]2)c(c1)NC(=O)N3CC[NH+](CC3)Cc4c(cccn4)C
Canonical_SMILES	O=C(N1CC[NH+](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)/p+1/fC19H23N6O/h22-24H/q+1
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)/p+1
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:49nCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:0,1.0058,0;3.5506,-9.2142,0;3.8859,-8.272,0;.868,1.5137,0;;2.5615,-9.393,0;2.6938,-.3126,0;1.736,-.0013,0;3.242,-7.5069,0;1.736,1.0058,0;.868,-.4979,0;2.2528,-7.6857,0;.0011,-1.9974,0;.8677,-3.4955,0;-.8671,-3.4945,0;.8671,-4.5006,0;-.8677,-4.4996,0;3.5813,-6.5662,0;1.1261,-6.3467,0;1.9076,-8.6297,0;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;3.8742,-9.5954,0;4.3779,-8.1831,0;.868,2.0137,0;-.4327,-.2506,0;2.3939,-9.8641,0;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;3.111,-6.3965,0;4.0517,-6.7359,0;3.751,-6.0959,0;.7435,-6.6686,0;1.5087,-6.0247,0;2.8483,1.7923,0;1.3003,-1.7481,0;-.3229,-5.3898,0;
Duplicates	CHEMBL5191732_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191732_p7.sdf