CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3230 (1129)

Formula C₁₇H₂₆ClNO₂

MW 311.85

InChIKey HKPHPIREJKHECO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.1574

PSA 29.54

MR 90.311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.95801

PM7_Total_Energy_ev -3483.4384

PM7_Electronic_Energy_ev -27575.36133

PM7_Dipole_Debye 5.32181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 347.28

PM7_COSMO_Volue_cubic_ang 409.2

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 9.436

PM7_Global_Hardness_ev 4.718

PM7_Global_Softness_ev 0.21195421788893598

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.1795

PM7_Electrophilicity_ev 2.5684536880033915

OPENEYE_Name ~{N}-(butoxymethyl)-2-chloro-~{N}-(2,6-diethylphenyl)acetamide

SMILES c1cc(c(c(c1)CC)N(C(=O)CCl)COCCCC)CC

Canonical_SMILES CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl

InChI 1/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3

InChI_3D 1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3

AuxInfo 1/0/N:10,8,9,14,11,12,15,1,2,3,16,13,17,4,5,7,6,21,18,19,20/E:(2,3)(5,6)(9,10)(14,15)/rA:47nCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s4s8;s5s9;s7;s10;s14;s15;;s6s7s17;d7;s16s17;s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-2.6025,2.4976,0;2.6025,2.4976,0;-5.1962,6.7604,0;-1.735,2.0001,0;1.735,2.0001,0;.866,5.2604,0;-4.3301,6.2604,0;-3.4641,5.7604,0;-2.5981,5.2604,0;-.866,4.2604,0;0,3.7604,0;1.7321,3.7604,0;-1.7321,4.7604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-5.4462,6.3274,0;-4.9462,7.1934,0;-5.6292,7.0104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;1.366,5.2604,0;.366,5.2604,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.116,3.8274,0;-.616,4.6934,0;

Duplicates ChEBI3230

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3230.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3230.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3230.sdf

Formula	C₁₇H₂₆ClNO₂
MW	311.85
InChIKey	HKPHPIREJKHECO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.1574
PSA	29.54
MR	90.311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.95801
PM7_Total_Energy_ev	-3483.4384
PM7_Electronic_Energy_ev	-27575.36133
PM7_Dipole_Debye	5.32181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	347.28
PM7_COSMO_Volue_cubic_ang	409.2
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	9.436
PM7_Global_Hardness_ev	4.718
PM7_Global_Softness_ev	0.21195421788893598
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.1795
PM7_Electrophilicity_ev	2.5684536880033915
OPENEYE_Name	~{N}-(butoxymethyl)-2-chloro-~{N}-(2,6-diethylphenyl)acetamide
SMILES	c1cc(c(c(c1)CC)N(C(=O)CCl)COCCCC)CC
Canonical_SMILES	CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl
InChI	1/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3
InChI_3D	1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3
AuxInfo	1/0/N:10,8,9,14,11,12,15,1,2,3,16,13,17,4,5,7,6,21,18,19,20/E:(2,3)(5,6)(9,10)(14,15)/rA:47nCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s4s8;s5s9;s7;s10;s14;s15;;s6s7s17;d7;s16s17;s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-2.6025,2.4976,0;2.6025,2.4976,0;-5.1962,6.7604,0;-1.735,2.0001,0;1.735,2.0001,0;.866,5.2604,0;-4.3301,6.2604,0;-3.4641,5.7604,0;-2.5981,5.2604,0;-.866,4.2604,0;0,3.7604,0;1.7321,3.7604,0;-1.7321,4.7604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-5.4462,6.3274,0;-4.9462,7.1934,0;-5.6292,7.0104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;1.366,5.2604,0;.366,5.2604,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.116,3.8274,0;-.616,4.6934,0;
Duplicates	ChEBI3230
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3230.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3230.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3230.sdf