CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07356_p0 (6789)

Formula C₁₄H₂₃N₃O

MW 249.36

InChIKey XYVMJMYCUZCIPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.7939

PSA 72.35

MR 75.7718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.64143

PM7_Total_Energy_ev -2883.03415

PM7_Electronic_Energy_ev -21654.4323

PM7_Dipole_Debye 2.24013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev 1.06

PM7_COSMO_Area_square_ang 287.3

PM7_COSMO_Volue_cubic_ang 335.88

PM7_Electron_Affinity_ev -1.06

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 10.399

PM7_Global_Hardness_ev 5.1995

PM7_Global_Softness_ev 0.19232618521011635

PM7_Chemical_Potential_ev -4.1395

PM7_Electronigativity_ev 4.1395

PM7_Back_Donation_Energy_ev -1.299875

PM7_Electrophilicity_ev 1.6477988508510433

OPENEYE_Name (2~{S})-2-amino-1-[(2~{S},5~{R})-2-(aminomethyl)-5-ethynyl-pyrrolidin-1-yl]-2-cyclopentyl-ethanone

SMILES C#CC1CCC(N1C(=O)C(C2CCCC2)N)CN

Canonical_SMILES NC[C@@H]1CC[C@@H](N1C(=O)[C@H](C1CCCC1)N)C#C

InChI 1/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2

InChI_3D 1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1

AuxInfo 1/0/N:1,2,4,5,7,8,6,9,13,11,10,12,14,3,16,17,15,18/E:(3,4)(5,6)/rA:41cCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s4;s5;s6;s2s6;s7s8;s9;s12;s3s11;s3s10s12;s13;s14;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s16;s16;s17;s17;/rC:-2.8194,-.1652,0;-1.9056,.241,0;.4993,2.5426,0;-3.2839,3.1027,0;-3.4953,4.0818,0;;-2.2879,2.9989,0;-2.626,4.5851,0;1.0015,0,0;-.3065,.9518,0;-1.8844,3.914,0;1.3133,.9518,0;2.9108,.2372,0;-.3675,3.0413,0;.5008,1.5426,0;3.8236,-.1711,0;.1312,3.9081,0;1.3645,3.0439,0;-3.2763,-.3683,0;-3.781,3.0493,0;-3.2831,2.6027,0;-3.6995,4.5382,0;-3.9704,3.9261,0;.0518,-.4973,0;-.4893,-.1031,0;-2.391,2.5097,0;-1.812,2.8457,0;-2.254,4.9192,0;-2.9199,4.9896,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-1.5903,4.3183,0;1.5638,1.3845,0;2.7066,-.2192,0;3.1149,.6937,0;-.6169,2.6079,0;3.875,-.6684,0;4.2286,.1221,0;-.1195,4.3407,0;.6312,3.9088,0;

Duplicates DB07356_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p0.sdf

Formula	C₁₄H₂₃N₃O
MW	249.36
InChIKey	XYVMJMYCUZCIPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.7939
PSA	72.35
MR	75.7718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.64143
PM7_Total_Energy_ev	-2883.03415
PM7_Electronic_Energy_ev	-21654.4323
PM7_Dipole_Debye	2.24013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	1.06
PM7_COSMO_Area_square_ang	287.3
PM7_COSMO_Volue_cubic_ang	335.88
PM7_Electron_Affinity_ev	-1.06
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	10.399
PM7_Global_Hardness_ev	5.1995
PM7_Global_Softness_ev	0.19232618521011635
PM7_Chemical_Potential_ev	-4.1395
PM7_Electronigativity_ev	4.1395
PM7_Back_Donation_Energy_ev	-1.299875
PM7_Electrophilicity_ev	1.6477988508510433
OPENEYE_Name	(2~{S})-2-amino-1-[(2~{S},5~{R})-2-(aminomethyl)-5-ethynyl-pyrrolidin-1-yl]-2-cyclopentyl-ethanone
SMILES	C#CC1CCC(N1C(=O)C(C2CCCC2)N)CN
Canonical_SMILES	NC[C@@H]1CC[C@@H](N1C(=O)[C@H](C1CCCC1)N)C#C
InChI	1/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2
InChI_3D	1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1
AuxInfo	1/0/N:1,2,4,5,7,8,6,9,13,11,10,12,14,3,16,17,15,18/E:(3,4)(5,6)/rA:41cCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s4;s5;s6;s2s6;s7s8;s9;s12;s3s11;s3s10s12;s13;s14;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s16;s16;s17;s17;/rC:-2.8194,-.1652,0;-1.9056,.241,0;.4993,2.5426,0;-3.2839,3.1027,0;-3.4953,4.0818,0;;-2.2879,2.9989,0;-2.626,4.5851,0;1.0015,0,0;-.3065,.9518,0;-1.8844,3.914,0;1.3133,.9518,0;2.9108,.2372,0;-.3675,3.0413,0;.5008,1.5426,0;3.8236,-.1711,0;.1312,3.9081,0;1.3645,3.0439,0;-3.2763,-.3683,0;-3.781,3.0493,0;-3.2831,2.6027,0;-3.6995,4.5382,0;-3.9704,3.9261,0;.0518,-.4973,0;-.4893,-.1031,0;-2.391,2.5097,0;-1.812,2.8457,0;-2.254,4.9192,0;-2.9199,4.9896,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-1.5903,4.3183,0;1.5638,1.3845,0;2.7066,-.2192,0;3.1149,.6937,0;-.6169,2.6079,0;3.875,-.6684,0;4.2286,.1221,0;-.1195,4.3407,0;.6312,3.9088,0;
Duplicates	DB07356_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07356_p0.sdf