CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100625_s0_p0_t0 (659)

Formula C₁₆H₂₀N₄O₂

MW 300.36

InChIKey AKKSGHAZLOYFMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.6454

PSA 65.75

MR 86.1517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.26454

PM7_Total_Energy_ev -3568.01805

PM7_Electronic_Energy_ev -27436.53356

PM7_Dipole_Debye 2.6668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 317.08

PM7_COSMO_Volue_cubic_ang 368.92

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 2.8317739345827864

OPENEYE_Name methyl (1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-azidophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

SMILES c1cc(ccc1C2CC3CCC(C2C(=O)OC)N3C)N=[N+]=[N-]

Canonical_SMILES N=[N]=Nc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C

InChI 1/C16H20N4O2/c1-20-12-7-8-14(20)15(16(21)22-2)13(9-12)10-3-5-11(6-4-10)18-19-17/h3-6,12-15H,7-9H2,1-2H3

InChI_3D 1S/C16H21N4O2/c1-20-12-7-8-14(20)15(16(21)22-2)13(9-12)10-3-5-11(6-4-10)18-19-17/h3-6,12-15,17H,7-9H2,1-2H3/t12-,13-,14+,15-/m0/s1

AuxInfo 1/0/N:15,16,1,2,3,4,8,9,10,5,6,13,11,14,12,7,17,18,19,20,21,22/E:(3,4)(5,6)/CRV:19.5/rA:42cCCCCCCCCCCCCCCCCN-NN+NOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s10;s7s11;s8s10;s9s12;;;;s6;d17d18;s13s14s15;d7;s7s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;.9876,-.1572,0;2.973,-.4732,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-2.1987,-2.0807,0;5.2204,.923,0;3.9606,-.6303,0;4.5905,.1463,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-2.2795,-2.5742,0;

Duplicates CHEMBL100625_s0_p0_t0;CHEMBL2310852_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p0_t0.sdf

Formula	C₁₆H₂₀N₄O₂
MW	300.36
InChIKey	AKKSGHAZLOYFMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.6454
PSA	65.75
MR	86.1517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.26454
PM7_Total_Energy_ev	-3568.01805
PM7_Electronic_Energy_ev	-27436.53356
PM7_Dipole_Debye	2.6668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	317.08
PM7_COSMO_Volue_cubic_ang	368.92
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	2.8317739345827864
OPENEYE_Name	methyl (1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-azidophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(ccc1C2CC3CCC(C2C(=O)OC)N3C)N=[N+]=[N-]
Canonical_SMILES	N=[N]=Nc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C
InChI	1/C16H20N4O2/c1-20-12-7-8-14(20)15(16(21)22-2)13(9-12)10-3-5-11(6-4-10)18-19-17/h3-6,12-15H,7-9H2,1-2H3
InChI_3D	1S/C16H21N4O2/c1-20-12-7-8-14(20)15(16(21)22-2)13(9-12)10-3-5-11(6-4-10)18-19-17/h3-6,12-15,17H,7-9H2,1-2H3/t12-,13-,14+,15-/m0/s1
AuxInfo	1/0/N:15,16,1,2,3,4,8,9,10,5,6,13,11,14,12,7,17,18,19,20,21,22/E:(3,4)(5,6)/CRV:19.5/rA:42cCCCCCCCCCCCCCCCCN-NN+NOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s10;s7s11;s8s10;s9s12;;;;s6;d17d18;s13s14s15;d7;s7s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;.9876,-.1572,0;2.973,-.4732,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-2.1987,-2.0807,0;5.2204,.923,0;3.9606,-.6303,0;4.5905,.1463,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-2.2795,-2.5742,0;
Duplicates	CHEMBL100625_s0_p0_t0;CHEMBL2310852_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p0_t0.sdf