CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100812_p7 (857)

Formula C₁₅H₂₂N₃O₂

MW 276.36

InChIKey SQGXVIWEXNEQDB-HOVKCOFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 0.9956

PSA 85.84

MR 82.3885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.09617

PM7_Total_Energy_ev -3283.22495

PM7_Electronic_Energy_ev -23969.12113

PM7_Dipole_Debye 22.0146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.027

PM7_LUMO_Energy_ev -3.574

PM7_COSMO_Area_square_ang 309.15

PM7_COSMO_Volue_cubic_ang 345.25

PM7_Electron_Affinity_ev 3.574

PM7_Ionization_Energy_ev 11.027

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -7.3005

PM7_Electronigativity_ev 7.3005

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 7.151120387763317

OPENEYE_Name [1,1-dimethyl-3-oxo-3-[[(3~{R})-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]ammonium

SMILES c1ccc2c(c1)CCC(C(=O)N2)NC(=O)CC(C)(C)[NH3+]

Canonical_SMILES O=C(CC([NH3+])(C)C)N[C@@H]1CCc2c(NC1=O)cccc2

InChI 1/C15H21N3O2/c1-15(2,16)9-13(19)17-12-8-7-10-5-3-4-6-11(10)18-14(12)20/h3-6,12H,7-9,16H2,1-2H3,(H,17,19)(H,18,20)/p+1/fC15H22N3O2/h16-18H/q+1

InChI_3D 1S/C15H21N3O2/c1-15(2,16)9-13(19)17-12-8-7-10-5-3-4-6-11(10)18-14(12)20/h3-6,12H,7-9,16H2,1-2H3,(H,17,19)(H,18,20)/p+1/t12-/m1/s1

AuxInfo 1/1/N:12,13,1,2,3,4,9,10,14,5,6,11,8,7,15,17,18,16,20,19/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s9;s7s10;;;s8;s12s13s14;s6s7;s15;s8s11;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s17;s18;s17;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;.436,-.9143,0;-1.7132,-.2551,0;1.429,1.1418,0;.4384,.9159,0;;-2.6569,-2.2823,0;-4.0619,-2.1215,0;-2.4961,-.8772,0;-3.279,-1.4994,0;1.4241,-1.1362,0;-3.9011,-.7164,0;-.7829,-.6221,0;-.1876,-1.696,0;-1.8605,.734,0;4.3936,.7462,0;4.3887,-.7594,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;-2.2654,-1.9712,0;-3.0484,-2.5933,0;-2.3458,-2.6737,0;-3.7509,-2.5129,0;-4.373,-1.73,0;-4.4534,-2.4325,0;-2.185,-1.2687,0;-2.8071,-.4858,0;1.5361,-1.6235,0;-4.2926,-1.0275,0;-3.5097,-.4054,0;-.7093,-1.1167,0;-4.2122,-.325,0;

Duplicates CHEMBL100812_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p7.sdf

Formula	C₁₅H₂₂N₃O₂
MW	276.36
InChIKey	SQGXVIWEXNEQDB-HOVKCOFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	0.9956
PSA	85.84
MR	82.3885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.09617
PM7_Total_Energy_ev	-3283.22495
PM7_Electronic_Energy_ev	-23969.12113
PM7_Dipole_Debye	22.0146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.027
PM7_LUMO_Energy_ev	-3.574
PM7_COSMO_Area_square_ang	309.15
PM7_COSMO_Volue_cubic_ang	345.25
PM7_Electron_Affinity_ev	3.574
PM7_Ionization_Energy_ev	11.027
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-7.3005
PM7_Electronigativity_ev	7.3005
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	7.151120387763317
OPENEYE_Name	[1,1-dimethyl-3-oxo-3-[[(3~{R})-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]ammonium
SMILES	c1ccc2c(c1)CCC(C(=O)N2)NC(=O)CC(C)(C)[NH3+]
Canonical_SMILES	O=C(CC([NH3+])(C)C)N[C@@H]1CCc2c(NC1=O)cccc2
InChI	1/C15H21N3O2/c1-15(2,16)9-13(19)17-12-8-7-10-5-3-4-6-11(10)18-14(12)20/h3-6,12H,7-9,16H2,1-2H3,(H,17,19)(H,18,20)/p+1/fC15H22N3O2/h16-18H/q+1
InChI_3D	1S/C15H21N3O2/c1-15(2,16)9-13(19)17-12-8-7-10-5-3-4-6-11(10)18-14(12)20/h3-6,12H,7-9,16H2,1-2H3,(H,17,19)(H,18,20)/p+1/t12-/m1/s1
AuxInfo	1/1/N:12,13,1,2,3,4,9,10,14,5,6,11,8,7,15,17,18,16,20,19/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s9;s7s10;;;s8;s12s13s14;s6s7;s15;s8s11;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s17;s18;s17;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;.436,-.9143,0;-1.7132,-.2551,0;1.429,1.1418,0;.4384,.9159,0;;-2.6569,-2.2823,0;-4.0619,-2.1215,0;-2.4961,-.8772,0;-3.279,-1.4994,0;1.4241,-1.1362,0;-3.9011,-.7164,0;-.7829,-.6221,0;-.1876,-1.696,0;-1.8605,.734,0;4.3936,.7462,0;4.3887,-.7594,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;-2.2654,-1.9712,0;-3.0484,-2.5933,0;-2.3458,-2.6737,0;-3.7509,-2.5129,0;-4.373,-1.73,0;-4.4534,-2.4325,0;-2.185,-1.2687,0;-2.8071,-.4858,0;1.5361,-1.6235,0;-4.2926,-1.0275,0;-3.5097,-.4054,0;-.7093,-1.1167,0;-4.2122,-.325,0;
Duplicates	CHEMBL100812_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p7.sdf