CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4904_s0_p0 (2044)

Formula C₁₇H₂₈N₂O

MW 276.42

InChIKey VTUSIVBDOCDNHS-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 3.8254

PSA 32.34

MR 87.2317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.73957

PM7_Total_Energy_ev -3134.50184

PM7_Electronic_Energy_ev -25825.47099

PM7_Dipole_Debye 4.46515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 316.9

PM7_COSMO_Volue_cubic_ang 389.57

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -4.053

PM7_Electronigativity_ev 4.053

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 1.879927786678874

OPENEYE_Name (2~{S})-~{N}-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide

SMILES c1cc(c(c(c1)C)NC(=O)C(CC)N(CC)CCC)C

Canonical_SMILES CCCN([C@H](C(=O)Nc1c(C)cccc1C)CC)CC

InChI 1/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/t15-/m0/s1

AuxInfo 1/1/N:10,11,12,8,9,13,14,15,1,2,3,16,4,5,17,6,7,18,19,20/E:(4,5)(10,11)(13,14)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;;;s10;s11;s12;s13;s7s14;s6s7;s15s16s17;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;3.4641,7.7604,0;2.866,5.2604,0;-.866,7.2604,0;2.5981,7.2604,0;1.866,5.2604,0;0,6.7604,0;1.7321,6.7604,0;.866,5.2604,0;0,3.7604,0;.866,6.2604,0;1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.7141,7.3274,0;3.2141,8.1934,0;3.8971,8.0104,0;2.866,4.7604,0;3.366,5.2604,0;2.866,5.7604,0;-1.116,6.8274,0;-.616,7.6934,0;-1.299,7.5104,0;2.3481,7.6934,0;2.8481,6.8274,0;1.866,4.7604,0;1.866,5.7604,0;.25,7.1934,0;-.25,6.3274,0;1.4821,7.1934,0;1.9821,6.3274,0;.366,5.2604,0;-.433,4.0104,0;

Duplicates ChEBI4904_s0_p0;ChEBI4905_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p0.sdf

Formula	C₁₇H₂₈N₂O
MW	276.42
InChIKey	VTUSIVBDOCDNHS-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	3.8254
PSA	32.34
MR	87.2317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.73957
PM7_Total_Energy_ev	-3134.50184
PM7_Electronic_Energy_ev	-25825.47099
PM7_Dipole_Debye	4.46515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	316.9
PM7_COSMO_Volue_cubic_ang	389.57
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-4.053
PM7_Electronigativity_ev	4.053
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	1.879927786678874
OPENEYE_Name	(2~{S})-~{N}-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide
SMILES	c1cc(c(c(c1)C)NC(=O)C(CC)N(CC)CCC)C
Canonical_SMILES	CCCN([C@H](C(=O)Nc1c(C)cccc1C)CC)CC
InChI	1/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/t15-/m0/s1
AuxInfo	1/1/N:10,11,12,8,9,13,14,15,1,2,3,16,4,5,17,6,7,18,19,20/E:(4,5)(10,11)(13,14)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;;;s10;s11;s12;s13;s7s14;s6s7;s15s16s17;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;3.4641,7.7604,0;2.866,5.2604,0;-.866,7.2604,0;2.5981,7.2604,0;1.866,5.2604,0;0,6.7604,0;1.7321,6.7604,0;.866,5.2604,0;0,3.7604,0;.866,6.2604,0;1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.7141,7.3274,0;3.2141,8.1934,0;3.8971,8.0104,0;2.866,4.7604,0;3.366,5.2604,0;2.866,5.7604,0;-1.116,6.8274,0;-.616,7.6934,0;-1.299,7.5104,0;2.3481,7.6934,0;2.8481,6.8274,0;1.866,4.7604,0;1.866,5.7604,0;.25,7.1934,0;-.25,6.3274,0;1.4821,7.1934,0;1.9821,6.3274,0;.366,5.2604,0;-.433,4.0104,0;
Duplicates	ChEBI4904_s0_p0;ChEBI4905_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p0.sdf