CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04876_p7 (5233)

Formula C₁₇H₂₆N₃O₂

MW 304.41

InChIKey SYOKIDBDQMKNDQ-COUZDLSJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 0.08598

PSA 80.94

MR 87.4342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.4681

PM7_Total_Energy_ev -3582.76228

PM7_Electronic_Energy_ev -29029.73431

PM7_Dipole_Debye 3.69819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.338

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 325.27

PM7_COSMO_Volue_cubic_ang 379.21

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 13.338

PM7_Energy_Gap_ev 9.601

PM7_Global_Hardness_ev 4.8005

PM7_Global_Softness_ev 0.20831163420477034

PM7_Chemical_Potential_ev -8.5375

PM7_Electronigativity_ev 8.5375

PM7_Back_Donation_Energy_ev -1.200125

PM7_Electrophilicity_ev 7.591803588167899

OPENEYE_Name [2-[(2~{S})-2-cyanopyrrolidin-1-yl]-2-oxo-ethyl]-[(5~{S},7~{R})-3-hydroxy-1-adamantyl]ammonium

SMILES C(#N)C1CCCN1C(=O)C[NH2+]C23CC4CC(C2)CC(C4)(C3)O

Canonical_SMILES N#C[C@@H]1CCCN1C(=O)C[NH2+][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/p+1/fC17H26N3O2/h19H/q+1

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/p+1/t12-,13+,14-,16+,17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:1.8142,1.8173,0;.4993,2.5426,0;;1.0015,0,0;-3.297,6.6695,0;-1.883,5.1721,0;-2.5589,4.9478,0;-3.6869,4.9383,0;-4.2355,4.7545,0;-2.9168,3.3279,0;-.3065,.9518,0;1.3133,.9518,0;-2.8301,5.6695,0;-3.4303,5.4384,0;-2.1011,4.0386,0;-3.8673,3.8142,0;-.3675,3.0413,0;2.3151,2.6828,0;.5008,1.5426,0;-1.2343,3.54,0;1.3645,3.0439,0;-4.6087,3.1432,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.9411,7.0207,0;-3.7472,6.8869,0;-1.4036,5.0301,0;-1.6949,5.6353,0;-2.0638,5.0176,0;-2.4663,5.4391,0;-3.8898,5.3953,0;-4.1827,4.8738,0;-4.5153,5.1689,0;-4.6782,4.5221,0;-3.1991,2.9152,0;-2.5432,2.9955,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.4684,6.0147,0;-3.8721,5.6725,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.4836,3.1066,0;-5.0846,3.2965,0;-.985,3.9733,0;

Duplicates DB04876_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p7.sdf

Formula	C₁₇H₂₆N₃O₂
MW	304.41
InChIKey	SYOKIDBDQMKNDQ-COUZDLSJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	0.08598
PSA	80.94
MR	87.4342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.4681
PM7_Total_Energy_ev	-3582.76228
PM7_Electronic_Energy_ev	-29029.73431
PM7_Dipole_Debye	3.69819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.338
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	325.27
PM7_COSMO_Volue_cubic_ang	379.21
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	13.338
PM7_Energy_Gap_ev	9.601
PM7_Global_Hardness_ev	4.8005
PM7_Global_Softness_ev	0.20831163420477034
PM7_Chemical_Potential_ev	-8.5375
PM7_Electronigativity_ev	8.5375
PM7_Back_Donation_Energy_ev	-1.200125
PM7_Electrophilicity_ev	7.591803588167899
OPENEYE_Name	[2-[(2~{S})-2-cyanopyrrolidin-1-yl]-2-oxo-ethyl]-[(5~{S},7~{R})-3-hydroxy-1-adamantyl]ammonium
SMILES	C(#N)C1CCCN1C(=O)C[NH2+]C23CC4CC(C2)CC(C4)(C3)O
Canonical_SMILES	N#C[C@@H]1CCCN1C(=O)C[NH2+][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/p+1/fC17H26N3O2/h19H/q+1
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/p+1/t12-,13+,14-,16+,17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:1.8142,1.8173,0;.4993,2.5426,0;;1.0015,0,0;-3.297,6.6695,0;-1.883,5.1721,0;-2.5589,4.9478,0;-3.6869,4.9383,0;-4.2355,4.7545,0;-2.9168,3.3279,0;-.3065,.9518,0;1.3133,.9518,0;-2.8301,5.6695,0;-3.4303,5.4384,0;-2.1011,4.0386,0;-3.8673,3.8142,0;-.3675,3.0413,0;2.3151,2.6828,0;.5008,1.5426,0;-1.2343,3.54,0;1.3645,3.0439,0;-4.6087,3.1432,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.9411,7.0207,0;-3.7472,6.8869,0;-1.4036,5.0301,0;-1.6949,5.6353,0;-2.0638,5.0176,0;-2.4663,5.4391,0;-3.8898,5.3953,0;-4.1827,4.8738,0;-4.5153,5.1689,0;-4.6782,4.5221,0;-3.1991,2.9152,0;-2.5432,2.9955,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.4684,6.0147,0;-3.8721,5.6725,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.4836,3.1066,0;-5.0846,3.2965,0;-.985,3.9733,0;
Duplicates	DB04876_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04876_p7.sdf