CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11953_p0 (9677)

Formula C₂₀H₂₅N₇O₂

MW 395.46

InChIKey IWXUVYOOUMLUTQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.4345

PSA 101.82

MR 111.385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.83037

PM7_Total_Energy_ev -4686.25076

PM7_Electronic_Energy_ev -41865.57921

PM7_Dipole_Debye 6.67921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 386.62

PM7_COSMO_Volue_cubic_ang 484.05

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.9341482491905504

OPENEYE_Name 6-[(1~{S},3~{S},4~{S})-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-tetrahydropyran-4-yl-5~{H}-pyrazolo[5,4-d]pyrimidin-4-one

SMILES c1cnc(nc1)CN2CC(C(C2)C)c3nc4c(cnn4C5CCOCC5)c(=O)[nH]3

Canonical_SMILES C[C@@H]1CN(C[C@H]1c1[nH]c(=O)c2c(n1)n(nc2)C1CCOCC1)Cc1ncccn1

InChI 1/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/f/h25H

InChI_3D 1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1

AuxInfo 1/1/N:19,1,10,11,2,3,14,15,4,13,12,20,17,18,5,16,7,9,6,8,21,22,23,24,26,27,25,28,29/E:(3,4)(5,6)(7,8)(21,22)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;d5;;s5;;;;;;s10;s11;s9s12;s13s16;s10s11;s17;s7;s2d7;d3s7;d4;s6d9;s6s18s23;s8s9;s12s13s20;d8;s14s15;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s26;/rC:-.464,-7.4371,0;-1.4487,-7.2355,0;.1974,-6.687,0;1.8258,-.1969,0;.868,-.5079,0;.868,-1.515,0;-1.1009,-5.536,0;;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;-1.1452,-2.8236,0;-2.6841,-3.329,0;2.6095,-5.2087,0;1.0002,-4.5602,0;-1.7333,-2.0149,0;-2.6848,-2.3274,0;2.3665,-3.4907,0;-3.0527,-.6165,0;-1.4143,-4.5864,0;-1.772,-6.284,0;-.1162,-5.7375,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7278,-3.6368,0;0,1,0;1.6151,-5.3554,0;-.3053,-7.9112,0;-1.7794,-7.6106,0;.6872,-6.7873,0;1.9803,.2786,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;-.7744,-2.4881,0;-.7721,-3.1564,0;-2.787,-3.8183,0;-3.1814,-3.2774,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;-1.9377,-1.5586,0;-3.182,-2.3804,0;2.8075,-3.2551,0;-3.5415,-.7216,0;-2.5639,-.5114,0;-3.1578,-.1277,0;-1.8891,-4.7431,0;-.9395,-4.4296,0;-1.3017,-.2592,0;

Duplicates DB11953_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p0.sdf

Formula	C₂₀H₂₅N₇O₂
MW	395.46
InChIKey	IWXUVYOOUMLUTQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.4345
PSA	101.82
MR	111.385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.83037
PM7_Total_Energy_ev	-4686.25076
PM7_Electronic_Energy_ev	-41865.57921
PM7_Dipole_Debye	6.67921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	386.62
PM7_COSMO_Volue_cubic_ang	484.05
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.9341482491905504
OPENEYE_Name	6-[(1~{S},3~{S},4~{S})-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-tetrahydropyran-4-yl-5~{H}-pyrazolo[5,4-d]pyrimidin-4-one
SMILES	c1cnc(nc1)CN2CC(C(C2)C)c3nc4c(cnn4C5CCOCC5)c(=O)[nH]3
Canonical_SMILES	C[C@@H]1CN(C[C@H]1c1[nH]c(=O)c2c(n1)n(nc2)C1CCOCC1)Cc1ncccn1
InChI	1/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/f/h25H
InChI_3D	1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
AuxInfo	1/1/N:19,1,10,11,2,3,14,15,4,13,12,20,17,18,5,16,7,9,6,8,21,22,23,24,26,27,25,28,29/E:(3,4)(5,6)(7,8)(21,22)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;d5;;s5;;;;;;s10;s11;s9s12;s13s16;s10s11;s17;s7;s2d7;d3s7;d4;s6d9;s6s18s23;s8s9;s12s13s20;d8;s14s15;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s26;/rC:-.464,-7.4371,0;-1.4487,-7.2355,0;.1974,-6.687,0;1.8258,-.1969,0;.868,-.5079,0;.868,-1.515,0;-1.1009,-5.536,0;;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;-1.1452,-2.8236,0;-2.6841,-3.329,0;2.6095,-5.2087,0;1.0002,-4.5602,0;-1.7333,-2.0149,0;-2.6848,-2.3274,0;2.3665,-3.4907,0;-3.0527,-.6165,0;-1.4143,-4.5864,0;-1.772,-6.284,0;-.1162,-5.7375,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7278,-3.6368,0;0,1,0;1.6151,-5.3554,0;-.3053,-7.9112,0;-1.7794,-7.6106,0;.6872,-6.7873,0;1.9803,.2786,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;-.7744,-2.4881,0;-.7721,-3.1564,0;-2.787,-3.8183,0;-3.1814,-3.2774,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;-1.9377,-1.5586,0;-3.182,-2.3804,0;2.8075,-3.2551,0;-3.5415,-.7216,0;-2.5639,-.5114,0;-3.1578,-.1277,0;-1.8891,-4.7431,0;-.9395,-4.4296,0;-1.3017,-.2592,0;
Duplicates	DB11953_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p0.sdf