CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100715_p7 (757)

Formula C₁₆H₂₇N₃O

MW 277.41

InChIKey KKKYQQPCVXNMJV-WQEYREOKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP -0.299

PSA 64.56

MR 87.5925

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 325.69927

PM7_Total_Energy_ev -3168.23698

PM7_Electronic_Energy_ev -24898.97609

PM7_Dipole_Debye 17.40032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.238

PM7_LUMO_Energy_ev -6.961

PM7_COSMO_Area_square_ang 327.57

PM7_COSMO_Volue_cubic_ang 371.97

PM7_Electron_Affinity_ev 6.961

PM7_Ionization_Energy_ev 15.238

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -11.0995

PM7_Electronigativity_ev 11.0995

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 14.88448716322339

OPENEYE_Name [(1~{S})-3-azaniumyl-1-(piperidine-1-carbonyl)propyl]-benzyl-ammonium

SMILES c1ccc(cc1)C[NH2+]C(C(=O)N2CCCCC2)CC[NH3+]

Canonical_SMILES [NH3+]CC[C@@H](C(=O)N1CCCCC1)[NH2+]Cc1ccccc1

InChI 1/C16H25N3O/c17-10-9-15(16(20)19-11-5-2-6-12-19)18-13-14-7-3-1-4-8-14/h1,3-4,7-8,15,18H,2,5-6,9-13,17H2/p+2/fC16H27N3O/h17-18H/q+2

InChI_3D 1S/C16H25N3O/c17-10-9-15(16(20)19-11-5-2-6-12-19)18-13-14-7-3-1-4-8-14/h1,3-4,7-8,15,18H,2,5-6,9-13,17H2/p+2/t15-/m0/s1

AuxInfo 1/1/N:1,8,2,3,9,10,4,5,14,15,11,12,13,6,16,7,18,19,17,20/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6;;s14;s7s14;s7s11s12;s15;s13s16;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s18;s19;/rC:-1.6392,8.5995,0;-2.1417,7.7349,0;-.6391,8.6024,0;-1.6391,6.8644,0;-.1365,7.7319,0;-.634,6.8585,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.134,5.9925,0;1.366,3.3944,0;2.2321,3.8944,0;.866,4.2604,0;0,2.0104,0;3.0981,4.3944,0;.366,5.1264,0;-.866,4.2604,0;-1.8892,9.0325,0;-2.6417,7.7357,0;-.3898,9.0358,0;-1.8904,6.4321,0;.3634,7.7334,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.567,5.7425,0;.299,6.2425,0;1.616,2.9614,0;.933,3.1444,0;2.4821,3.4614,0;1.9821,4.3274,0;1.299,4.5104,0;3.3481,3.9614,0;2.8481,4.8274,0;-.067,4.8764,0;3.5311,4.6444,0;.799,5.3764,0;

Duplicates CHEMBL100715_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p7.sdf

Formula	C₁₆H₂₇N₃O
MW	277.41
InChIKey	KKKYQQPCVXNMJV-WQEYREOKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	-0.299
PSA	64.56
MR	87.5925
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	325.69927
PM7_Total_Energy_ev	-3168.23698
PM7_Electronic_Energy_ev	-24898.97609
PM7_Dipole_Debye	17.40032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.238
PM7_LUMO_Energy_ev	-6.961
PM7_COSMO_Area_square_ang	327.57
PM7_COSMO_Volue_cubic_ang	371.97
PM7_Electron_Affinity_ev	6.961
PM7_Ionization_Energy_ev	15.238
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-11.0995
PM7_Electronigativity_ev	11.0995
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	14.88448716322339
OPENEYE_Name	[(1~{S})-3-azaniumyl-1-(piperidine-1-carbonyl)propyl]-benzyl-ammonium
SMILES	c1ccc(cc1)C[NH2+]C(C(=O)N2CCCCC2)CC[NH3+]
Canonical_SMILES	[NH3+]CC[C@@H](C(=O)N1CCCCC1)[NH2+]Cc1ccccc1
InChI	1/C16H25N3O/c17-10-9-15(16(20)19-11-5-2-6-12-19)18-13-14-7-3-1-4-8-14/h1,3-4,7-8,15,18H,2,5-6,9-13,17H2/p+2/fC16H27N3O/h17-18H/q+2
InChI_3D	1S/C16H25N3O/c17-10-9-15(16(20)19-11-5-2-6-12-19)18-13-14-7-3-1-4-8-14/h1,3-4,7-8,15,18H,2,5-6,9-13,17H2/p+2/t15-/m0/s1
AuxInfo	1/1/N:1,8,2,3,9,10,4,5,14,15,11,12,13,6,16,7,18,19,17,20/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6;;s14;s7s14;s7s11s12;s15;s13s16;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s18;s19;/rC:-1.6392,8.5995,0;-2.1417,7.7349,0;-.6391,8.6024,0;-1.6391,6.8644,0;-.1365,7.7319,0;-.634,6.8585,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.134,5.9925,0;1.366,3.3944,0;2.2321,3.8944,0;.866,4.2604,0;0,2.0104,0;3.0981,4.3944,0;.366,5.1264,0;-.866,4.2604,0;-1.8892,9.0325,0;-2.6417,7.7357,0;-.3898,9.0358,0;-1.8904,6.4321,0;.3634,7.7334,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.567,5.7425,0;.299,6.2425,0;1.616,2.9614,0;.933,3.1444,0;2.4821,3.4614,0;1.9821,4.3274,0;1.299,4.5104,0;3.3481,3.9614,0;2.8481,4.8274,0;-.067,4.8764,0;3.5311,4.6444,0;.799,5.3764,0;
Duplicates	CHEMBL100715_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p7.sdf