CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11953_p7 (9678)

Formula C₂₀H₂₆N₇O₂

MW 396.47

InChIKey IWXUVYOOUMLUTQ-URWRJYTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.6487

PSA 103.02

MR 112.347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.72608

PM7_Total_Energy_ev -4693.62993

PM7_Electronic_Energy_ev -43002.43324

PM7_Dipole_Debye 14.04393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.119

PM7_LUMO_Energy_ev -4.507

PM7_COSMO_Area_square_ang 377.62

PM7_COSMO_Volue_cubic_ang 479.41

PM7_Electron_Affinity_ev 4.507

PM7_Ionization_Energy_ev 12.119

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -8.313

PM7_Electronigativity_ev 8.313

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 9.078556095638465

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

SMILES c1cnc(nc1)C[NH+]2CC(C(C2)C)c3nc4c(cnn4C5CCOCC5)c(=O)[nH]3

Canonical_SMILES C[C@@H]1C[N@@H+](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)/p+1/fC20H26N7O2/h25-26H/q+1

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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-7.4152,-2.8313,0;-6.8255,-2.0174,0;-7.0048,-3.7432,0;1.8258,-.1969,0;.868,-.5079,0;.868,-1.515,0;-5.4207,-3.0354,0;;-.868,-1.5137,0;2.3277,-4.49,0;3.2486,-3.0195,0;-2.6833,-2.3269,0;-1.7306,-3.6368,0;3.1796,-5.0235,0;4.1005,-3.5531,0;-1.7333,-2.0149,0;-1.1442,-2.8248,0;2.3665,-3.4907,0;.1588,-3.993,0;-4.4264,-3.1415,0;-5.8253,-2.1154,0;-6.0105,-3.8492,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-2.6863,-3.3273,0;0,1,0;4.0703,-4.5578,0;-7.9126,-2.7803,0;-7.0307,-1.5615,0;-7.2982,-4.1481,0;1.9803,.2786,0;1.8389,-4.3846,0;2.1395,-4.9532,0;3.5832,-2.648,0;2.9404,-2.6258,0;-2.7878,-1.838,0;-3.1806,-2.3787,0;-1.9332,-4.0939,0;-1.297,-3.8859,0;2.8439,-5.3941,0;3.4855,-5.419,0;4.5899,-3.6556,0;4.2874,-3.0893,0;-1.9377,-1.5586,0;-.7731,-2.4898,0;1.8712,-3.5593,0;-.175,-4.3653,0;.4925,-3.6207,0;.5311,-4.3268,0;-4.3733,-2.6443,0;-4.4794,-3.6387,0;-1.3017,-.2592,0;-2.7904,-3.8163,0;

Duplicates DB11953_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p7.sdf

Formula	C₂₀H₂₆N₇O₂
MW	396.47
InChIKey	IWXUVYOOUMLUTQ-URWRJYTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.6487
PSA	103.02
MR	112.347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.72608
PM7_Total_Energy_ev	-4693.62993
PM7_Electronic_Energy_ev	-43002.43324
PM7_Dipole_Debye	14.04393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.119
PM7_LUMO_Energy_ev	-4.507
PM7_COSMO_Area_square_ang	377.62
PM7_COSMO_Volue_cubic_ang	479.41
PM7_Electron_Affinity_ev	4.507
PM7_Ionization_Energy_ev	12.119
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-8.313
PM7_Electronigativity_ev	8.313
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	9.078556095638465
OPENEYE_Name	6-[(1~{S},3~{S},4~{S})-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-1-ium-3-yl]-1-tetrahydropyran-4-yl-5~{H}-pyrazolo[5,4-d]pyrimidin-4-one
SMILES	c1cnc(nc1)C[NH+]2CC(C(C2)C)c3nc4c(cnn4C5CCOCC5)c(=O)[nH]3
Canonical_SMILES	C[C@@H]1C[N@@H+](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)/p+1/fC20H26N7O2/h25-26H/q+1
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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-7.4152,-2.8313,0;-6.8255,-2.0174,0;-7.0048,-3.7432,0;1.8258,-.1969,0;.868,-.5079,0;.868,-1.515,0;-5.4207,-3.0354,0;;-.868,-1.5137,0;2.3277,-4.49,0;3.2486,-3.0195,0;-2.6833,-2.3269,0;-1.7306,-3.6368,0;3.1796,-5.0235,0;4.1005,-3.5531,0;-1.7333,-2.0149,0;-1.1442,-2.8248,0;2.3665,-3.4907,0;.1588,-3.993,0;-4.4264,-3.1415,0;-5.8253,-2.1154,0;-6.0105,-3.8492,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-2.6863,-3.3273,0;0,1,0;4.0703,-4.5578,0;-7.9126,-2.7803,0;-7.0307,-1.5615,0;-7.2982,-4.1481,0;1.9803,.2786,0;1.8389,-4.3846,0;2.1395,-4.9532,0;3.5832,-2.648,0;2.9404,-2.6258,0;-2.7878,-1.838,0;-3.1806,-2.3787,0;-1.9332,-4.0939,0;-1.297,-3.8859,0;2.8439,-5.3941,0;3.4855,-5.419,0;4.5899,-3.6556,0;4.2874,-3.0893,0;-1.9377,-1.5586,0;-.7731,-2.4898,0;1.8712,-3.5593,0;-.175,-4.3653,0;.4925,-3.6207,0;.5311,-4.3268,0;-4.3733,-2.6443,0;-4.4794,-3.6387,0;-1.3017,-.2592,0;-2.7904,-3.8163,0;
Duplicates	DB11953_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11953_p7.sdf