CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196894_p7 (2539742)

Formula C₁₇H₂₇N₂O

MW 275.41

InChIKey RFLLADBTMWCQQS-HFJTUKHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 3.46

logP 2.2804

PSA 33.54

MR 86.2164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.29155

PM7_Total_Energy_ev -3114.57104

PM7_Electronic_Energy_ev -22980.33788

PM7_Dipole_Debye 27.8888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.019

PM7_LUMO_Energy_ev -4.179

PM7_COSMO_Area_square_ang 337.2

PM7_COSMO_Volue_cubic_ang 368.79

PM7_Electron_Affinity_ev 4.179

PM7_Ionization_Energy_ev 11.019

PM7_Energy_Gap_ev 6.84

PM7_Global_Hardness_ev 3.42

PM7_Global_Softness_ev 0.29239766081871343

PM7_Chemical_Potential_ev -7.599

PM7_Electronigativity_ev 7.599

PM7_Back_Donation_Energy_ev -0.855

PM7_Electrophilicity_ev 8.442222368421053

OPENEYE_Name [3-(4-cyclohexylanilino)-3-oxo-propyl]-dimethyl-ammonium

SMILES c1cc(ccc1C2CCCCC2)NC(=O)CC[NH+](C)C

Canonical_SMILES O=C(Nc1ccc(cc1)C1CCCCC1)CC[NH+](C)C

InChI 1/C17H26N2O/c1-19(2)13-12-17(20)18-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,20)/p+1/fC17H27N2O/h18-19H/q+1

InChI_3D 1S/C17H26N2O/c1-19(2)13-12-17(20)18-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,20)/p+1

AuxInfo 1/1/N:14,15,8,9,10,11,12,1,2,3,4,16,17,13,5,6,7,18,19,20/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s5s11s12;;;s7;s16;s6s7;s14s15s17;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;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;-1.2953,-3.2875,0;-1.6382,-2.3481,0;-.3113,-3.466,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;-2.9641,1.8944,0;-4.3301,2.2604,0;-1.7321,3.7604,0;-2.5981,3.2604,0;0,3.7604,0;-3.4641,2.7604,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-2.0712,-2.5981,0;-1.9592,-1.9648,0;.121,-3.7172,0;-.4841,-3.9351,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;-2.5311,2.1444,0;-3.3971,1.6444,0;-2.7141,1.4614,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-4.7631,2.0104,0;-1.4821,3.3274,0;-1.9821,4.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;.433,4.0104,0;-3.7141,3.1934,0;

Duplicates CHEMBL5196894_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196894_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196894_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196894_p7.sdf

Formula	C₁₇H₂₇N₂O
MW	275.41
InChIKey	RFLLADBTMWCQQS-HFJTUKHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	3.46
logP	2.2804
PSA	33.54
MR	86.2164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.29155
PM7_Total_Energy_ev	-3114.57104
PM7_Electronic_Energy_ev	-22980.33788
PM7_Dipole_Debye	27.8888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.019
PM7_LUMO_Energy_ev	-4.179
PM7_COSMO_Area_square_ang	337.2
PM7_COSMO_Volue_cubic_ang	368.79
PM7_Electron_Affinity_ev	4.179
PM7_Ionization_Energy_ev	11.019
PM7_Energy_Gap_ev	6.84
PM7_Global_Hardness_ev	3.42
PM7_Global_Softness_ev	0.29239766081871343
PM7_Chemical_Potential_ev	-7.599
PM7_Electronigativity_ev	7.599
PM7_Back_Donation_Energy_ev	-0.855
PM7_Electrophilicity_ev	8.442222368421053
OPENEYE_Name	[3-(4-cyclohexylanilino)-3-oxo-propyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C2CCCCC2)NC(=O)CC[NH+](C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C1CCCCC1)CC[NH+](C)C
InChI	1/C17H26N2O/c1-19(2)13-12-17(20)18-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,20)/p+1/fC17H27N2O/h18-19H/q+1
InChI_3D	1S/C17H26N2O/c1-19(2)13-12-17(20)18-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,20)/p+1
AuxInfo	1/1/N:14,15,8,9,10,11,12,1,2,3,4,16,17,13,5,6,7,18,19,20/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s5s11s12;;;s7;s16;s6s7;s14s15s17;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;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;-1.2953,-3.2875,0;-1.6382,-2.3481,0;-.3113,-3.466,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;-2.9641,1.8944,0;-4.3301,2.2604,0;-1.7321,3.7604,0;-2.5981,3.2604,0;0,3.7604,0;-3.4641,2.7604,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-2.0712,-2.5981,0;-1.9592,-1.9648,0;.121,-3.7172,0;-.4841,-3.9351,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;-2.5311,2.1444,0;-3.3971,1.6444,0;-2.7141,1.4614,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-4.7631,2.0104,0;-1.4821,3.3274,0;-1.9821,4.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;.433,4.0104,0;-3.7141,3.1934,0;
Duplicates	CHEMBL5196894_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196894_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196894_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196894_p7.sdf