CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100812_p0 (856)

Formula C₁₅H₂₁N₃O₂

MW 275.35

InChIKey SQGXVIWEXNEQDB-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.4127

PSA 84.22

MR 81.1308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.97647

PM7_Total_Energy_ev -3276.12748

PM7_Electronic_Energy_ev -23945.96441

PM7_Dipole_Debye 3.30616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 301.82

PM7_COSMO_Volue_cubic_ang 347.58

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.624483492442323

OPENEYE_Name 3-amino-3-methyl-~{N}-[(3~{R})-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]butanamide

SMILES c1ccc2c(c1)CCC(C(=O)N2)NC(=O)CC(C)(C)N

Canonical_SMILES O=C(CC(N)(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)/f/h17-18H

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)/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:41cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.3957,-.7901,0;-3.7176,-.2513,0;-.7093,-1.1167,0;

Duplicates CHEMBL100812_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p0.sdf

Formula	C₁₅H₂₁N₃O₂
MW	275.35
InChIKey	SQGXVIWEXNEQDB-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.4127
PSA	84.22
MR	81.1308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.97647
PM7_Total_Energy_ev	-3276.12748
PM7_Electronic_Energy_ev	-23945.96441
PM7_Dipole_Debye	3.30616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	301.82
PM7_COSMO_Volue_cubic_ang	347.58
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.624483492442323
OPENEYE_Name	3-amino-3-methyl-~{N}-[(3~{R})-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]butanamide
SMILES	c1ccc2c(c1)CCC(C(=O)N2)NC(=O)CC(C)(C)N
Canonical_SMILES	O=C(CC(N)(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)/f/h17-18H
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)/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:41cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.3957,-.7901,0;-3.7176,-.2513,0;-.7093,-1.1167,0;
Duplicates	CHEMBL100812_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100812_p0.sdf