CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185022_p7 (2526777)

Formula C₂₄H₃₃N₄O

MW 393.55

InChIKey LCTKPIIYTLCURX-UXKAGQAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.3093

PSA 51.48

MR 121.521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.05394

PM7_Total_Energy_ev -4425.15925

PM7_Electronic_Energy_ev -39423.63386

PM7_Dipole_Debye 17.80157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.689

PM7_LUMO_Energy_ev -3.648

PM7_COSMO_Area_square_ang 437.15

PM7_COSMO_Volue_cubic_ang 508.51

PM7_Electron_Affinity_ev 3.648

PM7_Ionization_Energy_ev 10.689

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -7.1685

PM7_Electronigativity_ev 7.1685

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 7.298308798466127

OPENEYE_Name 6-phenyl-~{N}-[[(2~{R})-6-(tetrahydropyran-4-ylmethyl)-6-azoniaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine

SMILES c1ccc(cc1)c2ccc(nn2)NCC3CC34CC[NH+](CC4)CC5CCOCC5

Canonical_SMILES O1CCC(CC1)C[N@@H+]1CC[C@@]2(CC1)C[C@H]2CNc1ccc(nn1)c1ccccc1

InChI 1/C24H32N4O/c1-2-4-20(5-3-1)22-6-7-23(27-26-22)25-17-21-16-24(21)10-12-28(13-11-24)18-19-8-14-29-15-9-19/h1-7,19,21H,8-18H2,(H,25,27)/p+1/fC24H33N4O/h25,28H/q+1

InChI_3D 1S/C24H32N4O/c1-2-4-20(5-3-1)22-6-7-23(27-26-22)25-17-21-16-24(21)10-12-28(13-11-24)18-19-8-14-29-15-9-19/h1-7,19,21H,8-18H2,(H,25,27)/p+1/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,14,11,12,16,17,18,19,15,24,23,20,8,21,9,10,22,28,25,26,27,29/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6s8;s7;;;;;;s11;s12;s13;s14;s13s14;s15;s11s12s15s21;s20;s21;d9;d10s25;s16s17s23;s10s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s24;s28;s27;/rC:7.6965,-6.5974,0;6.7096,-6.4363,0;8.334,-5.8269,0;6.3565,-5.4951,0;7.981,-4.8857,0;7.2799,-3.0043,0;6.9288,-2.068,0;6.9904,-4.715,0;6.6392,-3.7788,0;5.9433,-1.8985,0;1.5112,-.866,0;1.5112,.8716,0;-3.1699,-3.1258,0;-3.176,-1.3908,0;2.8796,.5079,0;.5056,-.866,0;.5056,.8716,0;-4.175,-3.1294,0;-4.1812,-1.3944,0;-2.6754,-2.2566,0;2.8852,-.4982,0;2.0112,0,0;-1.3377,-1.1283,0;4.6103,-.7925,0;5.6473,-3.6168,0;5.3025,-2.6729,0;;5.596,-.9607,0;-4.6858,-2.2637,0;7.8721,-7.0655,0;6.3925,-6.8229,0;8.8271,-5.9096,0;5.863,-5.4146,0;8.2997,-4.5005,0;7.773,-3.0871,0;7.2475,-1.6828,0;1.981,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;-2.6991,-3.2943,0;-3.2545,-3.6186,0;-3.264,-.8987,0;-2.7064,-1.2191,0;2.706,.9768,0;3.3715,.5975,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;-4.0855,-3.6213,0;-4.6436,-3.3039,0;-4.6509,-1.2232,0;-4.0951,-.9018,0;-2.2909,-2.5763,0;2.7168,-.969,0;-1.6601,-.7461,0;-1.0153,-1.5105,0;4.6944,-.2996,0;4.5262,-1.2854,0;5.9153,-.5759,0;-.3831,.3213,0;

Duplicates CHEMBL5185022_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185022_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185022_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185022_p7.sdf

Formula	C₂₄H₃₃N₄O
MW	393.55
InChIKey	LCTKPIIYTLCURX-UXKAGQAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.3093
PSA	51.48
MR	121.521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.05394
PM7_Total_Energy_ev	-4425.15925
PM7_Electronic_Energy_ev	-39423.63386
PM7_Dipole_Debye	17.80157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.689
PM7_LUMO_Energy_ev	-3.648
PM7_COSMO_Area_square_ang	437.15
PM7_COSMO_Volue_cubic_ang	508.51
PM7_Electron_Affinity_ev	3.648
PM7_Ionization_Energy_ev	10.689
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-7.1685
PM7_Electronigativity_ev	7.1685
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	7.298308798466127
OPENEYE_Name	6-phenyl-~{N}-[[(2~{R})-6-(tetrahydropyran-4-ylmethyl)-6-azoniaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine
SMILES	c1ccc(cc1)c2ccc(nn2)NCC3CC34CC[NH+](CC4)CC5CCOCC5
Canonical_SMILES	O1CCC(CC1)C[N@@H+]1CC[C@@]2(CC1)C[C@H]2CNc1ccc(nn1)c1ccccc1
InChI	1/C24H32N4O/c1-2-4-20(5-3-1)22-6-7-23(27-26-22)25-17-21-16-24(21)10-12-28(13-11-24)18-19-8-14-29-15-9-19/h1-7,19,21H,8-18H2,(H,25,27)/p+1/fC24H33N4O/h25,28H/q+1
InChI_3D	1S/C24H32N4O/c1-2-4-20(5-3-1)22-6-7-23(27-26-22)25-17-21-16-24(21)10-12-28(13-11-24)18-19-8-14-29-15-9-19/h1-7,19,21H,8-18H2,(H,25,27)/p+1/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,14,11,12,16,17,18,19,15,24,23,20,8,21,9,10,22,28,25,26,27,29/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6s8;s7;;;;;;s11;s12;s13;s14;s13s14;s15;s11s12s15s21;s20;s21;d9;d10s25;s16s17s23;s10s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s24;s28;s27;/rC:7.6965,-6.5974,0;6.7096,-6.4363,0;8.334,-5.8269,0;6.3565,-5.4951,0;7.981,-4.8857,0;7.2799,-3.0043,0;6.9288,-2.068,0;6.9904,-4.715,0;6.6392,-3.7788,0;5.9433,-1.8985,0;1.5112,-.866,0;1.5112,.8716,0;-3.1699,-3.1258,0;-3.176,-1.3908,0;2.8796,.5079,0;.5056,-.866,0;.5056,.8716,0;-4.175,-3.1294,0;-4.1812,-1.3944,0;-2.6754,-2.2566,0;2.8852,-.4982,0;2.0112,0,0;-1.3377,-1.1283,0;4.6103,-.7925,0;5.6473,-3.6168,0;5.3025,-2.6729,0;;5.596,-.9607,0;-4.6858,-2.2637,0;7.8721,-7.0655,0;6.3925,-6.8229,0;8.8271,-5.9096,0;5.863,-5.4146,0;8.2997,-4.5005,0;7.773,-3.0871,0;7.2475,-1.6828,0;1.981,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;-2.6991,-3.2943,0;-3.2545,-3.6186,0;-3.264,-.8987,0;-2.7064,-1.2191,0;2.706,.9768,0;3.3715,.5975,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;-4.0855,-3.6213,0;-4.6436,-3.3039,0;-4.6509,-1.2232,0;-4.0951,-.9018,0;-2.2909,-2.5763,0;2.7168,-.969,0;-1.6601,-.7461,0;-1.0153,-1.5105,0;4.6944,-.2996,0;4.5262,-1.2854,0;5.9153,-.5759,0;-.3831,.3213,0;
Duplicates	CHEMBL5185022_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185022_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185022_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185022_p7.sdf