CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4904_s0_p7 (2045)

Formula C₁₇H₂₉N₂O

MW 277.43

InChIKey VTUSIVBDOCDNHS-JUQVZROBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 2.4083

PSA 33.54

MR 88.4894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.96257

PM7_Total_Energy_ev -3141.76792

PM7_Electronic_Energy_ev -26063.0692

PM7_Dipole_Debye 10.38029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.634

PM7_LUMO_Energy_ev -3.987

PM7_COSMO_Area_square_ang 320.29

PM7_COSMO_Volue_cubic_ang 391.01

PM7_Electron_Affinity_ev 3.987

PM7_Ionization_Energy_ev 11.634

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -7.8105

PM7_Electronigativity_ev 7.8105

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 7.977495782659867

OPENEYE_Name (~{S})-[(1~{S})-1-[(2,6-dimethylphenyl)carbamoyl]propyl]-ethyl-propyl-ammonium

SMILES c1cc(c(c(c1)C)NC(=O)C(CC)[NH+](CC)CCC)C

Canonical_SMILES CCC[N@@H+]([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)/p+1/fC17H29N2O/h18-19H/q+1

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)/p+1/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:49cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-3.134,5.2604,0;2.866,5.2604,0;-.134,7.2604,0;-2.134,5.2604,0;1.866,5.2604,0;-.134,6.2604,0;-1.134,5.2604,0;.866,5.2604,0;0,3.7604,0;-.134,5.2604,0;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;-3.134,5.7604,0;-3.134,4.7604,0;-3.634,5.2604,0;2.866,4.7604,0;2.866,5.7604,0;3.366,5.2604,0;.366,7.2604,0;-.634,7.2604,0;-.134,7.7604,0;-2.134,4.7604,0;-2.134,5.7604,0;1.866,5.7604,0;1.866,4.7604,0;-.634,6.2604,0;.366,6.2604,0;-1.134,4.7604,0;-1.134,5.7604,0;.866,5.7604,0;-.433,4.0104,0;-.134,4.7604,0;

Duplicates ChEBI4904_s0_p7;ChEBI4905_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p7.sdf

Formula	C₁₇H₂₉N₂O
MW	277.43
InChIKey	VTUSIVBDOCDNHS-JUQVZROBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	2.4083
PSA	33.54
MR	88.4894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.96257
PM7_Total_Energy_ev	-3141.76792
PM7_Electronic_Energy_ev	-26063.0692
PM7_Dipole_Debye	10.38029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.634
PM7_LUMO_Energy_ev	-3.987
PM7_COSMO_Area_square_ang	320.29
PM7_COSMO_Volue_cubic_ang	391.01
PM7_Electron_Affinity_ev	3.987
PM7_Ionization_Energy_ev	11.634
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-7.8105
PM7_Electronigativity_ev	7.8105
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	7.977495782659867
OPENEYE_Name	(~{S})-[(1~{S})-1-[(2,6-dimethylphenyl)carbamoyl]propyl]-ethyl-propyl-ammonium
SMILES	c1cc(c(c(c1)C)NC(=O)C(CC)[NH+](CC)CCC)C
Canonical_SMILES	CCC[N@@H+]([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)/p+1/fC17H29N2O/h18-19H/q+1
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)/p+1/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:49cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-3.134,5.2604,0;2.866,5.2604,0;-.134,7.2604,0;-2.134,5.2604,0;1.866,5.2604,0;-.134,6.2604,0;-1.134,5.2604,0;.866,5.2604,0;0,3.7604,0;-.134,5.2604,0;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;-3.134,5.7604,0;-3.134,4.7604,0;-3.634,5.2604,0;2.866,4.7604,0;2.866,5.7604,0;3.366,5.2604,0;.366,7.2604,0;-.634,7.2604,0;-.134,7.7604,0;-2.134,4.7604,0;-2.134,5.7604,0;1.866,5.7604,0;1.866,4.7604,0;-.634,6.2604,0;.366,6.2604,0;-1.134,4.7604,0;-1.134,5.7604,0;.866,5.7604,0;-.433,4.0104,0;-.134,4.7604,0;
Duplicates	ChEBI4904_s0_p7;ChEBI4905_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4904_s0_p7.sdf