CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16193_p7 (12903)

Formula C₂₁H₂₈N₆O₂

MW 396.49

InChIKey GWGNPYYVGANHRJ-WMZRCLCKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.3084

PSA 92.51

MR 114.678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 345.56212

PM7_Total_Energy_ev -4649.26417

PM7_Electronic_Energy_ev -40514.10814

PM7_Dipole_Debye 5.24356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.59

PM7_LUMO_Energy_ev -7.133

PM7_COSMO_Area_square_ang 416.09

PM7_COSMO_Volue_cubic_ang 481.29

PM7_Electron_Affinity_ev 7.133

PM7_Ionization_Energy_ev 14.59

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -10.8615

PM7_Electronigativity_ev 10.8615

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 15.82032751106343

OPENEYE_Name 6-[(1~{S},3~{S},4~{S})-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-1-ium-3-yl]-3-tetrahydropyran-4-yl-7~{H}-imidazo[1,5-a]pyrazin-2-ium-8-one

SMILES c1cnc(nc1)C[NH+]2CC(C(C2)C)c3cn4c(c[nH+]c4C5CCOCC5)c(=O)[nH]3

Canonical_SMILES C[C@@H]1C[N@@H+](C[C@H]1c1[nH]c(=O)c2n(c1)c([nH]c2)C1CCOCC1)Cc1ncccn1

InChI 1/C21H26N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/p+2/fC21H28N6O2/h24-26H/q+2

InChI_3D 1S/C21H27N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16,24H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/p+1/t14-,16-/m1/s1

AuxInfo 1/1/N:20,1,11,12,2,3,15,16,4,14,13,8,21,19,17,18,10,5,7,6,9,23,24,22,26,27,25,28,29/E:(3,4)(5,6)(7,8)(22,23)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s5;d8;;;;;s11;s12;s6s11s12;s10s13;s14s18;s19;s7;s4d6;s2d7;d3s7;s5s6s8;s9s10;s13s14s21;d9;s15s16;s1;s2;s3;s4;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s26;s22;s27;/rC:-2.8774,-4.702,0;-3.7526,-4.2079,0;-2.0176,-4.1912,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.6938,.311,0;-2.8999,-2.6972,0;.868,.5079,0;.868,-1.5037,0;;3.1959,2.9746,0;4.1167,1.5041,0;-1.9229,-.0437,0;-3.1317,1.0345,0;4.0479,3.5081,0;4.9686,2.0376,0;3.2346,1.9753,0;-1.5181,.8706,0;-2.2655,1.5372,0;-3.2984,2.9499,0;-2.9067,-1.6972,0;3.2858,-.5036,0;-3.7682,-3.2031,0;-2.0246,-3.1912,0;1.736,0,0;0,-1.0058,0;-2.9187,.0528,0;.8674,-2.5037,0;4.9386,3.0423,0;-2.8718,-5.2019,0;-4.1825,-4.4633,0;-1.5822,-4.437,0;2.8483,-1.7939,0;.868,1.0079,0;2.7071,2.8693,0;3.0077,3.4378,0;4.4512,1.1325,0;3.8085,1.1104,0;-1.4468,-.1963,0;-2.0239,-.5334,0;-3.6067,.8783,0;-3.3364,1.4907,0;3.7122,3.8787,0;4.3538,3.9036,0;5.458,2.1401,0;5.1555,1.5738,0;2.7394,2.044,0;-1.2257,1.2762,0;-1.8952,1.8732,0;-3.702,2.6548,0;-2.8948,3.245,0;-3.5935,3.3535,0;-3.4067,-1.7006,0;-2.4067,-1.6938,0;-.4327,-1.2564,0;3.7858,-.5036,0;-3.4156,-.0022,0;

Duplicates DB16193_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p7.sdf

Formula	C₂₁H₂₈N₆O₂
MW	396.49
InChIKey	GWGNPYYVGANHRJ-WMZRCLCKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.3084
PSA	92.51
MR	114.678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	345.56212
PM7_Total_Energy_ev	-4649.26417
PM7_Electronic_Energy_ev	-40514.10814
PM7_Dipole_Debye	5.24356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.59
PM7_LUMO_Energy_ev	-7.133
PM7_COSMO_Area_square_ang	416.09
PM7_COSMO_Volue_cubic_ang	481.29
PM7_Electron_Affinity_ev	7.133
PM7_Ionization_Energy_ev	14.59
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-10.8615
PM7_Electronigativity_ev	10.8615
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	15.82032751106343
OPENEYE_Name	6-[(1~{S},3~{S},4~{S})-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-1-ium-3-yl]-3-tetrahydropyran-4-yl-7~{H}-imidazo[1,5-a]pyrazin-2-ium-8-one
SMILES	c1cnc(nc1)C[NH+]2CC(C(C2)C)c3cn4c(c[nH+]c4C5CCOCC5)c(=O)[nH]3
Canonical_SMILES	C[C@@H]1C[N@@H+](C[C@H]1c1[nH]c(=O)c2n(c1)c([nH]c2)C1CCOCC1)Cc1ncccn1
InChI	1/C21H26N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/p+2/fC21H28N6O2/h24-26H/q+2
InChI_3D	1S/C21H27N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16,24H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/p+1/t14-,16-/m1/s1
AuxInfo	1/1/N:20,1,11,12,2,3,15,16,4,14,13,8,21,19,17,18,10,5,7,6,9,23,24,22,26,27,25,28,29/E:(3,4)(5,6)(7,8)(22,23)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s5;d8;;;;;s11;s12;s6s11s12;s10s13;s14s18;s19;s7;s4d6;s2d7;d3s7;s5s6s8;s9s10;s13s14s21;d9;s15s16;s1;s2;s3;s4;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s26;s22;s27;/rC:-2.8774,-4.702,0;-3.7526,-4.2079,0;-2.0176,-4.1912,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.6938,.311,0;-2.8999,-2.6972,0;.868,.5079,0;.868,-1.5037,0;;3.1959,2.9746,0;4.1167,1.5041,0;-1.9229,-.0437,0;-3.1317,1.0345,0;4.0479,3.5081,0;4.9686,2.0376,0;3.2346,1.9753,0;-1.5181,.8706,0;-2.2655,1.5372,0;-3.2984,2.9499,0;-2.9067,-1.6972,0;3.2858,-.5036,0;-3.7682,-3.2031,0;-2.0246,-3.1912,0;1.736,0,0;0,-1.0058,0;-2.9187,.0528,0;.8674,-2.5037,0;4.9386,3.0423,0;-2.8718,-5.2019,0;-4.1825,-4.4633,0;-1.5822,-4.437,0;2.8483,-1.7939,0;.868,1.0079,0;2.7071,2.8693,0;3.0077,3.4378,0;4.4512,1.1325,0;3.8085,1.1104,0;-1.4468,-.1963,0;-2.0239,-.5334,0;-3.6067,.8783,0;-3.3364,1.4907,0;3.7122,3.8787,0;4.3538,3.9036,0;5.458,2.1401,0;5.1555,1.5738,0;2.7394,2.044,0;-1.2257,1.2762,0;-1.8952,1.8732,0;-3.702,2.6548,0;-2.8948,3.245,0;-3.5935,3.3535,0;-3.4067,-1.7006,0;-2.4067,-1.6938,0;-.4327,-1.2564,0;3.7858,-.5036,0;-3.4156,-.0022,0;
Duplicates	DB16193_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p7.sdf