CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100625_s0_p7_t0 (660)

Formula C₁₆H₂₁N₄O₂

MW 301.37

InChIKey AKKSGHAZLOYFMU-DVMVYJNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.8596

PSA 66.95

MR 87.1144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.91432

PM7_Total_Energy_ev -3575.42856

PM7_Electronic_Energy_ev -27959.35007

PM7_Dipole_Debye 13.29232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.183

PM7_LUMO_Energy_ev -3.449

PM7_COSMO_Area_square_ang 314.82

PM7_COSMO_Volue_cubic_ang 368.58

PM7_Electron_Affinity_ev 3.449

PM7_Ionization_Energy_ev 12.183

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -7.816

PM7_Electronigativity_ev 7.816

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 6.994487749026792

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

SMILES c1cc(ccc1C2CC3CCC(C2C(=O)OC)[NH+]3C)N=[N+]=[N-]

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

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/p+1/fC16H21N4O2/h20H/q+1

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/p+1/t12-,13-,14+,15-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:19.5/rA:43cCCCCCCCCCCCCCCCCN-NN+N+OOHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-2.2795,-2.5742,0;-1.5826,4.1415,0;

Duplicates CHEMBL100625_s0_p7_t0;CHEMBL2310852_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p7_t0.sdf

Formula	C₁₆H₂₁N₄O₂
MW	301.37
InChIKey	AKKSGHAZLOYFMU-DVMVYJNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.8596
PSA	66.95
MR	87.1144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.91432
PM7_Total_Energy_ev	-3575.42856
PM7_Electronic_Energy_ev	-27959.35007
PM7_Dipole_Debye	13.29232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.183
PM7_LUMO_Energy_ev	-3.449
PM7_COSMO_Area_square_ang	314.82
PM7_COSMO_Volue_cubic_ang	368.58
PM7_Electron_Affinity_ev	3.449
PM7_Ionization_Energy_ev	12.183
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-7.816
PM7_Electronigativity_ev	7.816
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	6.994487749026792
OPENEYE_Name	methyl (1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-azidophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(ccc1C2CC3CCC(C2C(=O)OC)[NH+]3C)N=[N+]=[N-]
Canonical_SMILES	N=[N]=Nc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)[N@H+]2C
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/p+1/fC16H21N4O2/h20H/q+1
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/p+1/t12-,13-,14+,15-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:19.5/rA:43cCCCCCCCCCCCCCCCCN-NN+N+OOHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-2.2795,-2.5742,0;-1.5826,4.1415,0;
Duplicates	CHEMBL100625_s0_p7_t0;CHEMBL2310852_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100625_s0_p7_t0.sdf