CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12021_t0 (9756)

Formula C₂₁H₂₈N₆O₂

MW 396.49

InChIKey PIMQWRZWLQKKBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 2.622

PSA 89.16

MR 121.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.84971

PM7_Total_Energy_ev -4662.08185

PM7_Electronic_Energy_ev -40625.58185

PM7_Dipole_Debye 5.10454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.208

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 421.78

PM7_COSMO_Volue_cubic_ang 489.49

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.208

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 3.071157917019475

OPENEYE_Name 2-[(2~{S})-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-piperidyl]ethanol

SMILES c1cc(c[n+](c1)[O-])CNc2cc(nc3n2ncc3CC)N4CCCCC4CCO

Canonical_SMILES OCC[C@@H]1CCCCN1c1cc(NCC2CCCN(C2)O)n2c(n1)c(CC)cn2

InChI 1/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3

InChI_3D 1S/C21H34N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h12,14,16,18,22,28-29H,2-11,13,15H2,1H3/t16?,18-/m0/s1

AuxInfo 1/0/N:17,18,12,13,1,2,14,20,4,15,21,9,19,3,5,6,7,16,10,11,8,27,22,23,25,26,24,29,28/CRV:25.5/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNN+NNO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2d5;s3;d7;;d9;s9;;s12;s12;s13;s14;;s7s17;s6;s16;s20;d3;s8d11;s8s10s22;d4s5;s11s15s16;s10s19;s25;s21;s1;s2;s3;s4;s5;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s29;/rC:-2.599,2.5054,0;-1.7308,2.0091,0;3.2858,-.5036,0;-2.6005,3.5106,0;-.8655,3.5131,0;-.8641,2.5079,0;2.6938,-1.3184,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-3.254,-2.8906,0;-3.2583,-1.8905,0;-2.3887,-3.3919,0;-2.3884,-1.3867,0;-1.5188,-2.8881,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.002,2.0079,0;.2053,-2.5885,0;.3765,-3.5738,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-1.7337,4.0195,0;-1.5143,-1.8829,0;.868,1.5079,0;-1.7352,5.0195,0;.5476,-4.559,0;-3.0313,2.2541,0;-1.7301,1.5091,0;3.7858,-.5036,0;-3.0346,3.7587,0;-.4321,3.7624,0;-.4337,.2487,0;-3.4248,-3.3605,0;-3.7466,-2.8049,0;-3.7504,-1.979,0;-3.4304,-1.4211,0;-2.0671,-3.7748,0;-2.7103,-3.7747,0;-2.7111,-1.0048,0;-2.0691,-1.002,0;-1.3481,-3.358,0;3.7873,-3.0661,0;2.8362,-3.375,0;3.4662,-3.6961,0;3.4783,-2.115,0;2.5272,-2.424,0;.252,2.4409,0;-.248,1.5749,0;.698,-2.503,0;.1198,-2.0959,0;.8691,-3.4882,0;-.1161,-3.6594,0;1.301,1.7579,0;1.0171,-4.7312,0;

Duplicates DB12021_t0;DB12021_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12021_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12021_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12021_t0.sdf

Formula	C₂₁H₂₈N₆O₂
MW	396.49
InChIKey	PIMQWRZWLQKKBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	2.622
PSA	89.16
MR	121.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.84971
PM7_Total_Energy_ev	-4662.08185
PM7_Electronic_Energy_ev	-40625.58185
PM7_Dipole_Debye	5.10454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.208
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	421.78
PM7_COSMO_Volue_cubic_ang	489.49
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.208
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	3.071157917019475
OPENEYE_Name	2-[(2~{S})-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-piperidyl]ethanol
SMILES	c1cc(c[n+](c1)[O-])CNc2cc(nc3n2ncc3CC)N4CCCCC4CCO
Canonical_SMILES	OCC[C@@H]1CCCCN1c1cc(NCC2CCCN(C2)O)n2c(n1)c(CC)cn2
InChI	1/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3
InChI_3D	1S/C21H34N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h12,14,16,18,22,28-29H,2-11,13,15H2,1H3/t16?,18-/m0/s1
AuxInfo	1/0/N:17,18,12,13,1,2,14,20,4,15,21,9,19,3,5,6,7,16,10,11,8,27,22,23,25,26,24,29,28/CRV:25.5/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNN+NNO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2d5;s3;d7;;d9;s9;;s12;s12;s13;s14;;s7s17;s6;s16;s20;d3;s8d11;s8s10s22;d4s5;s11s15s16;s10s19;s25;s21;s1;s2;s3;s4;s5;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s29;/rC:-2.599,2.5054,0;-1.7308,2.0091,0;3.2858,-.5036,0;-2.6005,3.5106,0;-.8655,3.5131,0;-.8641,2.5079,0;2.6938,-1.3184,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-3.254,-2.8906,0;-3.2583,-1.8905,0;-2.3887,-3.3919,0;-2.3884,-1.3867,0;-1.5188,-2.8881,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.002,2.0079,0;.2053,-2.5885,0;.3765,-3.5738,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-1.7337,4.0195,0;-1.5143,-1.8829,0;.868,1.5079,0;-1.7352,5.0195,0;.5476,-4.559,0;-3.0313,2.2541,0;-1.7301,1.5091,0;3.7858,-.5036,0;-3.0346,3.7587,0;-.4321,3.7624,0;-.4337,.2487,0;-3.4248,-3.3605,0;-3.7466,-2.8049,0;-3.7504,-1.979,0;-3.4304,-1.4211,0;-2.0671,-3.7748,0;-2.7103,-3.7747,0;-2.7111,-1.0048,0;-2.0691,-1.002,0;-1.3481,-3.358,0;3.7873,-3.0661,0;2.8362,-3.375,0;3.4662,-3.6961,0;3.4783,-2.115,0;2.5272,-2.424,0;.252,2.4409,0;-.248,1.5749,0;.698,-2.503,0;.1198,-2.0959,0;.8691,-3.4882,0;-.1161,-3.6594,0;1.301,1.7579,0;1.0171,-4.7312,0;
Duplicates	DB12021_t0;DB12021_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12021_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12021_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12021_t0.sdf