CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16193_p0 (12902)

Formula C₂₁H₂₆N₆O₂

MW 394.48

InChIKey GWGNPYYVGANHRJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.88

PSA 88.41

MR 112.753

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.49962

PM7_Total_Energy_ev -4637.22386

PM7_Electronic_Energy_ev -40161.06423

PM7_Dipole_Debye 8.7752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 409.72

PM7_COSMO_Volue_cubic_ang 476.6

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 2.8095520050125313

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

SMILES c1cnc(nc1)CN2CC(C(C2)C)c3cn4c(cnc4C5CCOCC5)c(=O)[nH]3

Canonical_SMILES C[C@@H]1CN(C[C@H]1c1[nH]c(=O)c2n(c1)c(nc2)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)/f/h25H

InChI_3D 1S/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)/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:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.3784,5.925,0;-.6054,5.7193,0;1.0431,5.1779,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.6938,.311,0;-.2502,4.0212,0;.868,.5079,0;.868,-1.5037,0;;3.1959,2.9746,0;4.1167,1.5041,0;-.2828,1.3087,0;-1.8239,1.8074,0;4.0479,3.5081,0;4.9686,2.0376,0;3.2346,1.9753,0;-.8675,.4975,0;-1.8203,.8059,0;-3.5612,.984,0;-.5596,3.0703,0;3.2858,-.5036,0;-.9246,4.7663,0;.7336,4.227,0;1.736,0,0;0,-1.0058,0;-.869,2.1193,0;.8674,-2.5037,0;4.9386,3.0423,0;.5351,6.3998,0;-.9377,6.0929,0;1.5325,5.2802,0;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;.0894,.9747,0;.0889,1.6431,0;-1.9289,2.2963,0;-2.321,1.7537,0;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;-1.0699,.0403,0;-1.9233,.3166,0;-3.5103,1.4814,0;-3.6121,.4866,0;-4.0586,1.0348,0;-1.0351,3.225,0;-.0841,2.9156,0;-.4327,-1.2564,0;

Duplicates DB16193_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p0.sdf

Formula	C₂₁H₂₆N₆O₂
MW	394.48
InChIKey	GWGNPYYVGANHRJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.88
PSA	88.41
MR	112.753
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.49962
PM7_Total_Energy_ev	-4637.22386
PM7_Electronic_Energy_ev	-40161.06423
PM7_Dipole_Debye	8.7752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	409.72
PM7_COSMO_Volue_cubic_ang	476.6
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	2.8095520050125313
OPENEYE_Name	6-[(1~{S},3~{S},4~{S})-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-tetrahydropyran-4-yl-7~{H}-imidazo[1,5-a]pyrazin-8-one
SMILES	c1cnc(nc1)CN2CC(C(C2)C)c3cn4c(cnc4C5CCOCC5)c(=O)[nH]3
Canonical_SMILES	C[C@@H]1CN(C[C@H]1c1[nH]c(=O)c2n(c1)c(nc2)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)/f/h25H
InChI_3D	1S/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)/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:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.3784,5.925,0;-.6054,5.7193,0;1.0431,5.1779,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.6938,.311,0;-.2502,4.0212,0;.868,.5079,0;.868,-1.5037,0;;3.1959,2.9746,0;4.1167,1.5041,0;-.2828,1.3087,0;-1.8239,1.8074,0;4.0479,3.5081,0;4.9686,2.0376,0;3.2346,1.9753,0;-.8675,.4975,0;-1.8203,.8059,0;-3.5612,.984,0;-.5596,3.0703,0;3.2858,-.5036,0;-.9246,4.7663,0;.7336,4.227,0;1.736,0,0;0,-1.0058,0;-.869,2.1193,0;.8674,-2.5037,0;4.9386,3.0423,0;.5351,6.3998,0;-.9377,6.0929,0;1.5325,5.2802,0;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;.0894,.9747,0;.0889,1.6431,0;-1.9289,2.2963,0;-2.321,1.7537,0;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;-1.0699,.0403,0;-1.9233,.3166,0;-3.5103,1.4814,0;-3.6121,.4866,0;-4.0586,1.0348,0;-1.0351,3.225,0;-.0841,2.9156,0;-.4327,-1.2564,0;
Duplicates	DB16193_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16193_p0.sdf