CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04876_p0 (5232)

Formula C₁₇H₂₅N₃O₂

MW 303.4

InChIKey SYOKIDBDQMKNDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.50308

PSA 76.36

MR 86.1765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.02404

PM7_Total_Energy_ev -3575.51205

PM7_Electronic_Energy_ev -28972.47952

PM7_Dipole_Debye 5.57827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev 0.713

PM7_COSMO_Area_square_ang 319.4

PM7_COSMO_Volue_cubic_ang 378.58

PM7_Electron_Affinity_ev -0.713

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 10.156

PM7_Global_Hardness_ev 5.078

PM7_Global_Softness_ev 0.19692792437967704

PM7_Chemical_Potential_ev -4.365

PM7_Electronigativity_ev 4.365

PM7_Back_Donation_Energy_ev -1.2695

PM7_Electrophilicity_ev 1.876056025994486

OPENEYE_Name (2~{S})-1-[2-[[(5~{S},7~{R})-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

SMILES C(#N)C1CCCN1C(=O)CNC23CC4CC(C2)CC(C4)(C3)O

Canonical_SMILES N#C[C@@H]1CCCN1C(=O)CN[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)O

InChI 1/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2

InChI_3D 1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16+,17-/m0/s1

AuxInfo 1/0/N:3,4,11,5,6,7,8,9,1,17,10,13,14,12,2,15,16,18,20,19,21,22/E:(5,6)(7,8)(12,13)/rA:47cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;;;;s3;s1s4;s5s6s8;s5s7s9;s6s7s10;s8s9s10;s2;t1;s2s11s12;s15s17;d2;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s20;s22;/rC:1.8142,1.8173,0;.4993,2.5426,0;;1.0015,0,0;-2.9246,7.6359,0;-2.3288,5.6644,0;-1.798,6.1393,0;-1.2288,7.1132,0;-.7965,7.4977,0;-.2147,5.6441,0;-.3065,.9518,0;1.3133,.9518,0;-2.2892,6.7335,0;-1.7902,7.1393,0;-1.237,5.2899,0;-.1639,6.7106,0;-.3675,3.0413,0;2.3151,2.6828,0;.5008,1.5426,0;-1.2343,3.54,0;1.3645,3.0439,0;.787,7.0201,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.4063,7.5018,0;-2.8893,8.1346,0;-2.444,5.1779,0;-2.8242,5.7316,0;-2.1048,5.7445,0;-2.2704,6.3033,0;-1.5244,7.5165,0;-.9263,7.5112,0;-1.0169,7.9466,0;-.3747,7.7662,0;.2838,5.6838,0;-.1122,5.1547,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.7686,6.5914,0;-1.7736,7.639,0;-.6169,2.6079,0;-.1182,3.4747,0;-1.6669,3.2893,0;.8907,7.5092,0;

Duplicates DB04876_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p0.sdf

Formula	C₁₇H₂₅N₃O₂
MW	303.4
InChIKey	SYOKIDBDQMKNDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.50308
PSA	76.36
MR	86.1765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.02404
PM7_Total_Energy_ev	-3575.51205
PM7_Electronic_Energy_ev	-28972.47952
PM7_Dipole_Debye	5.57827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	0.713
PM7_COSMO_Area_square_ang	319.4
PM7_COSMO_Volue_cubic_ang	378.58
PM7_Electron_Affinity_ev	-0.713
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	10.156
PM7_Global_Hardness_ev	5.078
PM7_Global_Softness_ev	0.19692792437967704
PM7_Chemical_Potential_ev	-4.365
PM7_Electronigativity_ev	4.365
PM7_Back_Donation_Energy_ev	-1.2695
PM7_Electrophilicity_ev	1.876056025994486
OPENEYE_Name	(2~{S})-1-[2-[[(5~{S},7~{R})-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILES	C(#N)C1CCCN1C(=O)CNC23CC4CC(C2)CC(C4)(C3)O
Canonical_SMILES	N#C[C@@H]1CCCN1C(=O)CN[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)O
InChI	1/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
InChI_3D	1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16+,17-/m0/s1
AuxInfo	1/0/N:3,4,11,5,6,7,8,9,1,17,10,13,14,12,2,15,16,18,20,19,21,22/E:(5,6)(7,8)(12,13)/rA:47cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;;;;s3;s1s4;s5s6s8;s5s7s9;s6s7s10;s8s9s10;s2;t1;s2s11s12;s15s17;d2;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s20;s22;/rC:1.8142,1.8173,0;.4993,2.5426,0;;1.0015,0,0;-2.9246,7.6359,0;-2.3288,5.6644,0;-1.798,6.1393,0;-1.2288,7.1132,0;-.7965,7.4977,0;-.2147,5.6441,0;-.3065,.9518,0;1.3133,.9518,0;-2.2892,6.7335,0;-1.7902,7.1393,0;-1.237,5.2899,0;-.1639,6.7106,0;-.3675,3.0413,0;2.3151,2.6828,0;.5008,1.5426,0;-1.2343,3.54,0;1.3645,3.0439,0;.787,7.0201,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.4063,7.5018,0;-2.8893,8.1346,0;-2.444,5.1779,0;-2.8242,5.7316,0;-2.1048,5.7445,0;-2.2704,6.3033,0;-1.5244,7.5165,0;-.9263,7.5112,0;-1.0169,7.9466,0;-.3747,7.7662,0;.2838,5.6838,0;-.1122,5.1547,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.7686,6.5914,0;-1.7736,7.639,0;-.6169,2.6079,0;-.1182,3.4747,0;-1.6669,3.2893,0;.8907,7.5092,0;
Duplicates	DB04876_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p0.sdf