CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07124_p7_t0 (6495)

Formula C₂₂H₂₁N₆O

MW 385.45

InChIKey CCIACUJJBPSOHE-YANNLFLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP -0.4023

PSA 99.2

MR 129.457

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 345.08063

PM7_Total_Energy_ev -4385.39016

PM7_Electronic_Energy_ev -39012.3688

PM7_Dipole_Debye 28.43857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.086

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 359.64

PM7_COSMO_Volue_cubic_ang 467.23

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 12.086

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -8.107

PM7_Electronigativity_ev 8.107

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 8.258789771299321

OPENEYE_Name [(1~{S})-1-(6~{H}-indol-3-ylmethyl)-2-[[5-(7~{H}-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridyl]oxy]ethyl]ammonium

SMILES c1c(cncc1OCC(CC2=C3C=CCC=C3N=C2)[NH3+])C4=NCC5=NN=CC5=C4

Canonical_SMILES [NH3+][C@@H](CC1=C2C=CCC=C2N=C1)COc1cncc(c1)C1=NCC2=NN=CC2=C1

InChI 1/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/p+1/fC22H21N6O/h23H/q+1

InChI_3D 1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/p+1/t17-/m0/s1

AuxInfo 1/1/N:8,18,6,9,20,1,7,2,11,10,3,19,21,15,4,14,22,5,13,16,12,17,28,23,24,26,25,27,29/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;;;d6;;;;s4s7;s6;d7s10;s11d13;d9s13;s14;s8s9;s17;s15;;s20s21;d2s3;d11s16;d10;d12s19;d17s25;s22;s5s21;s1;s2;s3;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;s28;/rC:6.9085,-1.9583,0;7.447,-3.6077,0;5.7494,-3.2494,0;7.6546,-2.6242,0;5.957,-2.2659,0;.868,-.4978,0;8.8082,-1.3276,0;;.868,1.5138,0;10.1763,-.1026,0;3.2858,.5023,0;8.6048,-2.3125,0;1.736,-.0012,0;9.7664,-1.0225,0;2.6938,-.3125,0;1.736,1.0058,0;10.5148,-1.6964,0;0,1.0058,0;10.303,-2.6737,0;3.0028,-1.2636,0;4.2628,-1.9057,0;3.3117,-2.2146,0;6.4933,-3.9253,0;2.6938,1.3169,0;11.1778,-.2078,0;9.3522,-2.9855,0;11.3871,-1.1929,0;3.6207,-3.1657,0;5.2139,-1.5967,0;7.0118,-1.4691,0;7.82,-3.9407,0;5.2736,-3.4032,0;.8677,-.9978,0;8.4366,-.993,0;-.4327,-.2506,0;.868,2.0138,0;9.9263,.3304,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;10.8027,-2.692,0;10.3728,-3.1688,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1083,-1.4301,0;4.4173,-2.3812,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;

Duplicates DB07124_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p7_t0.sdf

Formula	C₂₂H₂₁N₆O
MW	385.45
InChIKey	CCIACUJJBPSOHE-YANNLFLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	-0.4023
PSA	99.2
MR	129.457
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	345.08063
PM7_Total_Energy_ev	-4385.39016
PM7_Electronic_Energy_ev	-39012.3688
PM7_Dipole_Debye	28.43857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.086
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	359.64
PM7_COSMO_Volue_cubic_ang	467.23
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	12.086
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-8.107
PM7_Electronigativity_ev	8.107
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	8.258789771299321
OPENEYE_Name	[(1~{S})-1-(6~{H}-indol-3-ylmethyl)-2-[[5-(7~{H}-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridyl]oxy]ethyl]ammonium
SMILES	c1c(cncc1OCC(CC2=C3C=CCC=C3N=C2)[NH3+])C4=NCC5=NN=CC5=C4
Canonical_SMILES	[NH3+][C@@H](CC1=C2C=CCC=C2N=C1)COc1cncc(c1)C1=NCC2=NN=CC2=C1
InChI	1/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/p+1/fC22H21N6O/h23H/q+1
InChI_3D	1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/p+1/t17-/m0/s1
AuxInfo	1/1/N:8,18,6,9,20,1,7,2,11,10,3,19,21,15,4,14,22,5,13,16,12,17,28,23,24,26,25,27,29/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;;;d6;;;;s4s7;s6;d7s10;s11d13;d9s13;s14;s8s9;s17;s15;;s20s21;d2s3;d11s16;d10;d12s19;d17s25;s22;s5s21;s1;s2;s3;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;s28;/rC:6.9085,-1.9583,0;7.447,-3.6077,0;5.7494,-3.2494,0;7.6546,-2.6242,0;5.957,-2.2659,0;.868,-.4978,0;8.8082,-1.3276,0;;.868,1.5138,0;10.1763,-.1026,0;3.2858,.5023,0;8.6048,-2.3125,0;1.736,-.0012,0;9.7664,-1.0225,0;2.6938,-.3125,0;1.736,1.0058,0;10.5148,-1.6964,0;0,1.0058,0;10.303,-2.6737,0;3.0028,-1.2636,0;4.2628,-1.9057,0;3.3117,-2.2146,0;6.4933,-3.9253,0;2.6938,1.3169,0;11.1778,-.2078,0;9.3522,-2.9855,0;11.3871,-1.1929,0;3.6207,-3.1657,0;5.2139,-1.5967,0;7.0118,-1.4691,0;7.82,-3.9407,0;5.2736,-3.4032,0;.8677,-.9978,0;8.4366,-.993,0;-.4327,-.2506,0;.868,2.0138,0;9.9263,.3304,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;10.8027,-2.692,0;10.3728,-3.1688,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1083,-1.4301,0;4.4173,-2.3812,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;
Duplicates	DB07124_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07124_p7_t0.sdf