CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11665_p7 (9365)

Formula C₁₉H₂₆N₆O₂

MW 370.45

InChIKey CSGQVNMSRKWUSH-JPOIFZMCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 0.8837

PSA 103.76

MR 108.81

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 379.12849

PM7_Total_Energy_ev -4374.71568

PM7_Electronic_Energy_ev -39783.48111

PM7_Dipole_Debye 21.62579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.359

PM7_LUMO_Energy_ev -6.886

PM7_COSMO_Area_square_ang 354.57

PM7_COSMO_Volue_cubic_ang 451.02

PM7_Electron_Affinity_ev 6.886

PM7_Ionization_Energy_ev 14.359

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -10.6225

PM7_Electronigativity_ev 10.6225

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 15.099358524019804

OPENEYE_Name [(1~{S},3~{R},4~{R})-3-hydroxy-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]ammonium

SMILES c1cc(cc(c1)OC)Nc2c3c(ccn3ncn2)C[NH+]4CCC(C(C4)O)[NH3+]

Canonical_SMILES COc1cccc(c1)Nc1ncnn2c1c(cc2)C[N@@H+]1CC[C@H]([C@@H](C1)O)[NH3+]

InChI 1/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/p+2/fC19H26N6O2/h20,23-24H/q+2

InChI_3D 1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/p+2/t16-,17-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,13,14,6,5,19,15,11,7,8,9,16,17,10,12,24,21,20,25,23,22,26,27/F:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;;s10;;s13;;s13;s15s16;;s7;d11;s11d12;s6s10s20;s14s15s19;s16;s8s12;s17;s9s18;s1;s2;s3;s4;s5;s6;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s24;s24;s25;s26;s23;s24;/rC:-1.733,3.0112,0;-.8648,2.5149,0;-1.7345,4.0164,0;3.2858,.5022,0;.0005,4.0189,0;2.6938,-.3126,0;2.6938,1.3168,0;.002,3.0137,0;-.8677,4.5253,0;1.736,1.0058,0;;.868,1.5137,0;5.2865,3.9947,0;4.433,3.4638,0;3.5165,4.937,0;5.2507,4.9941,0;4.3701,5.4679,0;-1.7359,6.0241,0;3.0029,2.2678,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;3.5437,3.9322,0;6.9834,4.7488,0;.868,2.5137,0;3.203,6.7719,0;-.8692,5.5253,0;-2.1653,2.7599,0;-.8641,2.0149,0;-2.1686,4.2645,0;3.7858,.5022,0;.4339,4.2683,0;2.8483,-.7881,0;-.4327,-.2506,0;5.7756,4.0986,0;5.4734,3.5309,0;4.7676,3.0922,0;4.1259,3.0692,0;3.0269,4.8359,0;3.3311,5.4013,0;5.4067,5.4692,0;4.6795,5.8607,0;-1.9853,5.5907,0;-1.4865,6.4575,0;-2.1693,6.2735,0;3.4784,2.1133,0;2.5273,2.4224,0;7.0535,5.2438,0;6.9134,4.2537,0;1.301,2.7637,0;3.3589,7.247,0;3.0488,4.0037,0;7.4785,4.6787,0;

Duplicates DB11665_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p7.sdf

Formula	C₁₉H₂₆N₆O₂
MW	370.45
InChIKey	CSGQVNMSRKWUSH-JPOIFZMCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	0.8837
PSA	103.76
MR	108.81
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	379.12849
PM7_Total_Energy_ev	-4374.71568
PM7_Electronic_Energy_ev	-39783.48111
PM7_Dipole_Debye	21.62579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.359
PM7_LUMO_Energy_ev	-6.886
PM7_COSMO_Area_square_ang	354.57
PM7_COSMO_Volue_cubic_ang	451.02
PM7_Electron_Affinity_ev	6.886
PM7_Ionization_Energy_ev	14.359
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-10.6225
PM7_Electronigativity_ev	10.6225
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	15.099358524019804
OPENEYE_Name	[(1~{S},3~{R},4~{R})-3-hydroxy-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]ammonium
SMILES	c1cc(cc(c1)OC)Nc2c3c(ccn3ncn2)C[NH+]4CCC(C(C4)O)[NH3+]
Canonical_SMILES	COc1cccc(c1)Nc1ncnn2c1c(cc2)C[N@@H+]1CC[C@H]([C@@H](C1)O)[NH3+]
InChI	1/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/p+2/fC19H26N6O2/h20,23-24H/q+2
InChI_3D	1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/p+2/t16-,17-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,13,14,6,5,19,15,11,7,8,9,16,17,10,12,24,21,20,25,23,22,26,27/F:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;;s10;;s13;;s13;s15s16;;s7;d11;s11d12;s6s10s20;s14s15s19;s16;s8s12;s17;s9s18;s1;s2;s3;s4;s5;s6;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s24;s24;s25;s26;s23;s24;/rC:-1.733,3.0112,0;-.8648,2.5149,0;-1.7345,4.0164,0;3.2858,.5022,0;.0005,4.0189,0;2.6938,-.3126,0;2.6938,1.3168,0;.002,3.0137,0;-.8677,4.5253,0;1.736,1.0058,0;;.868,1.5137,0;5.2865,3.9947,0;4.433,3.4638,0;3.5165,4.937,0;5.2507,4.9941,0;4.3701,5.4679,0;-1.7359,6.0241,0;3.0029,2.2678,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;3.5437,3.9322,0;6.9834,4.7488,0;.868,2.5137,0;3.203,6.7719,0;-.8692,5.5253,0;-2.1653,2.7599,0;-.8641,2.0149,0;-2.1686,4.2645,0;3.7858,.5022,0;.4339,4.2683,0;2.8483,-.7881,0;-.4327,-.2506,0;5.7756,4.0986,0;5.4734,3.5309,0;4.7676,3.0922,0;4.1259,3.0692,0;3.0269,4.8359,0;3.3311,5.4013,0;5.4067,5.4692,0;4.6795,5.8607,0;-1.9853,5.5907,0;-1.4865,6.4575,0;-2.1693,6.2735,0;3.4784,2.1133,0;2.5273,2.4224,0;7.0535,5.2438,0;6.9134,4.2537,0;1.301,2.7637,0;3.3589,7.247,0;3.0488,4.0037,0;7.4785,4.6787,0;
Duplicates	DB11665_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p7.sdf