CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197186_s0_p7 (2540043)

Formula C₂₀H₂₅N₆

MW 349.46

InChIKey UWQDSUBKNIRPLF-RSSRQXMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.457

PSA 60.42

MR 119.556

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 285.60715

PM7_Total_Energy_ev -3901.82662

PM7_Electronic_Energy_ev -32823.8899

PM7_Dipole_Debye 8.78009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.637

PM7_LUMO_Energy_ev -3.522

PM7_COSMO_Area_square_ang 373.37

PM7_COSMO_Volue_cubic_ang 434.06

PM7_Electron_Affinity_ev 3.522

PM7_Ionization_Energy_ev 10.637

PM7_Energy_Gap_ev 7.115

PM7_Global_Hardness_ev 3.5575

PM7_Global_Softness_ev 0.28109627547434995

PM7_Chemical_Potential_ev -7.0795

PM7_Electronigativity_ev 7.0795

PM7_Back_Donation_Energy_ev -0.889375

PM7_Electrophilicity_ev 7.044177125790584

OPENEYE_Name (4~{a}~{R},8~{a}~{R})-2-[[4-(1~{H}-indazol-7-yl)piperazin-1-ium-1-yl]methyl]-1,4,4~{a},8~{a}-tetrahydroquinoxaline

SMILES c1cc2c(c(c1)N3CC[NH+](CC3)CC4=CNC5C=CC=CC5N4)[nH]nc2

Canonical_SMILES C1=C[C@@H]2[C@@H](C=C1)NC=C(N2)C[NH+]1CCN(CC1)c1cccc2c1[nH]nc2

InChI 1/C20H24N6/c1-2-6-18-17(5-1)21-13-16(23-18)14-25-8-10-26(11-9-25)19-7-3-4-15-12-22-24-20(15)19/h1-7,12-13,17-18,21,23H,8-11,14H2,(H,22,24)/p+1/fC20H25N6/h24-25H/q+1

InChI_3D 1S/C20H24N6/c1-2-6-18-17(5-1)21-13-16(23-18)14-25-8-10-26(11-9-25)19-7-3-4-15-12-22-24-20(15)19/h1-7,12-13,17-18,21,23H,8-11,14H2,(H,22,24)/p+1/t17-,18-/m1/s1

AuxInfo 1/1/N:7,8,1,2,9,10,3,16,17,14,15,13,11,20,4,12,18,19,5,6,21,23,22,26,25,24/E:(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;;d11;s4;;;s14;s15;s9;s10s18;s12;s11s18;s12s19;d13;s5s14s15;s16s17s20;s6s23;s1;s2;s3;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;s13;s21;s22;s26;/rC:6.5785,-6.9282,0;7.5641,-7.1012,0;6.2365,-5.9824,0;8.2115,-6.339,0;6.88,-5.2095,0;7.869,-5.392,0;;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;9.2181,-6.306,0;5.5549,-4.0962,0;7.1863,-3.5062,0;5.2131,-3.151,0;6.8445,-2.561,0;1.7358,0,0;1.7371,-1.0057,0;4.3408,-1.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;9.4977,-5.3385,0;6.5399,-4.2692,0;5.8562,-2.3788,0;8.6639,-4.7737,0;6.2569,-7.311,0;7.7339,-7.5715,0;5.744,-5.896,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;5.5548,-4.5962,0;5.0624,-4.1825,0;7.6201,-3.2575,0;7.5062,-3.8905,0;4.7801,-3.401,0;4.891,-2.7686,0;6.8475,-2.061,0;7.3372,-2.4762,0;2.1697,-.2484,0;1.7366,-1.5057,0;4.5908,-1.0706,0;4.0907,-1.9366,0;6.0291,-1.9096,0;9.5251,-6.7007,0;2.5999,1.0067,0;2.6037,-2.0046,0;8.6475,-4.274,0;

Duplicates CHEMBL5197186_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197186_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197186_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197186_s0_p7.sdf

Formula	C₂₀H₂₅N₆
MW	349.46
InChIKey	UWQDSUBKNIRPLF-RSSRQXMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.457
PSA	60.42
MR	119.556
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	285.60715
PM7_Total_Energy_ev	-3901.82662
PM7_Electronic_Energy_ev	-32823.8899
PM7_Dipole_Debye	8.78009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.637
PM7_LUMO_Energy_ev	-3.522
PM7_COSMO_Area_square_ang	373.37
PM7_COSMO_Volue_cubic_ang	434.06
PM7_Electron_Affinity_ev	3.522
PM7_Ionization_Energy_ev	10.637
PM7_Energy_Gap_ev	7.115
PM7_Global_Hardness_ev	3.5575
PM7_Global_Softness_ev	0.28109627547434995
PM7_Chemical_Potential_ev	-7.0795
PM7_Electronigativity_ev	7.0795
PM7_Back_Donation_Energy_ev	-0.889375
PM7_Electrophilicity_ev	7.044177125790584
OPENEYE_Name	(4~{a}~{R},8~{a}~{R})-2-[[4-(1~{H}-indazol-7-yl)piperazin-1-ium-1-yl]methyl]-1,4,4~{a},8~{a}-tetrahydroquinoxaline
SMILES	c1cc2c(c(c1)N3CC[NH+](CC3)CC4=CNC5C=CC=CC5N4)[nH]nc2
Canonical_SMILES	C1=C[C@@H]2[C@@H](C=C1)NC=C(N2)C[NH+]1CCN(CC1)c1cccc2c1[nH]nc2
InChI	1/C20H24N6/c1-2-6-18-17(5-1)21-13-16(23-18)14-25-8-10-26(11-9-25)19-7-3-4-15-12-22-24-20(15)19/h1-7,12-13,17-18,21,23H,8-11,14H2,(H,22,24)/p+1/fC20H25N6/h24-25H/q+1
InChI_3D	1S/C20H24N6/c1-2-6-18-17(5-1)21-13-16(23-18)14-25-8-10-26(11-9-25)19-7-3-4-15-12-22-24-20(15)19/h1-7,12-13,17-18,21,23H,8-11,14H2,(H,22,24)/p+1/t17-,18-/m1/s1
AuxInfo	1/1/N:7,8,1,2,9,10,3,16,17,14,15,13,11,20,4,12,18,19,5,6,21,23,22,26,25,24/E:(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;;d11;s4;;;s14;s15;s9;s10s18;s12;s11s18;s12s19;d13;s5s14s15;s16s17s20;s6s23;s1;s2;s3;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;s13;s21;s22;s26;/rC:6.5785,-6.9282,0;7.5641,-7.1012,0;6.2365,-5.9824,0;8.2115,-6.339,0;6.88,-5.2095,0;7.869,-5.392,0;;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;9.2181,-6.306,0;5.5549,-4.0962,0;7.1863,-3.5062,0;5.2131,-3.151,0;6.8445,-2.561,0;1.7358,0,0;1.7371,-1.0057,0;4.3408,-1.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;9.4977,-5.3385,0;6.5399,-4.2692,0;5.8562,-2.3788,0;8.6639,-4.7737,0;6.2569,-7.311,0;7.7339,-7.5715,0;5.744,-5.896,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;5.5548,-4.5962,0;5.0624,-4.1825,0;7.6201,-3.2575,0;7.5062,-3.8905,0;4.7801,-3.401,0;4.891,-2.7686,0;6.8475,-2.061,0;7.3372,-2.4762,0;2.1697,-.2484,0;1.7366,-1.5057,0;4.5908,-1.0706,0;4.0907,-1.9366,0;6.0291,-1.9096,0;9.5251,-6.7007,0;2.5999,1.0067,0;2.6037,-2.0046,0;8.6475,-4.274,0;
Duplicates	CHEMBL5197186_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197186_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197186_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197186_s0_p7.sdf