CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195895 (2538637)

Formula C₁₈H₂₄ClNO

MW 305.85

InChIKey ICDFAJKFDRNCMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 4.4923

PSA 20.31

MR 91.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.24948

PM7_Total_Energy_ev -3283.86873

PM7_Electronic_Energy_ev -26823.68278

PM7_Dipole_Debye 3.57395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 312.63

PM7_COSMO_Volue_cubic_ang 382.97

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.4578620096352375

OPENEYE_Name azepan-1-yl-[1-(4-chlorophenyl)cyclopentyl]methanone

SMILES c1cc(ccc1C2(CCCC2)C(=O)N3CCCCCC3)Cl

Canonical_SMILES O=C(C1(CCCC1)c1ccc(cc1)Cl)N1CCCCCC1

InChI 1/C18H24ClNO/c19-16-9-7-15(8-10-16)18(11-3-4-12-18)17(21)20-13-5-1-2-6-14-20/h7-10H,1-6,11-14H2

InChI_3D 1S/C18H24ClNO/c19-16-9-7-15(8-10-16)18(11-3-4-12-18)17(21)20-13-5-1-2-6-14-20/h7-10H,1-6,11-14H2

AuxInfo 1/0/N:8,9,10,11,12,13,1,2,3,4,14,15,16,17,5,6,7,18,21,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s10;s8;s9;s10;s11;s12;s13;s5s7s14s15;s7s16s17;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:1.4713,7.1351,0;.0579,6.129,0;.8884,7.954,0;-.5251,6.9479,0;1.0531,6.2267,0;-.1127,7.8646,0;.5423,3.9439,0;;1.0058,-.0072,0;3.6783,4.9549,0;3.4622,3.9768,0;-.6197,.7929,0;1.6419,.7688,0;2.8163,5.4645,0;2.4622,3.8818,0;-.3849,1.7722,0;1.4246,1.748,0;2.068,4.8011,0;.5218,2.194,0;-.3178,4.454,0;-.6927,8.6792,0;1.9692,7.1818,0;-.1492,5.6739,0;1.0975,8.4082,0;-1.0227,6.899,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;4.1524,4.7962,0;3.886,5.4097,0;3.4575,3.4769,0;3.959,3.9203,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;3.114,5.8662,0;2.4476,5.8022,0;1.9848,3.7332,0;2.5607,3.3916,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;

Duplicates CHEMBL5195895

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195895.sdf

Formula	C₁₈H₂₄ClNO
MW	305.85
InChIKey	ICDFAJKFDRNCMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	4.4923
PSA	20.31
MR	91.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.24948
PM7_Total_Energy_ev	-3283.86873
PM7_Electronic_Energy_ev	-26823.68278
PM7_Dipole_Debye	3.57395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	312.63
PM7_COSMO_Volue_cubic_ang	382.97
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.4578620096352375
OPENEYE_Name	azepan-1-yl-[1-(4-chlorophenyl)cyclopentyl]methanone
SMILES	c1cc(ccc1C2(CCCC2)C(=O)N3CCCCCC3)Cl
Canonical_SMILES	O=C(C1(CCCC1)c1ccc(cc1)Cl)N1CCCCCC1
InChI	1/C18H24ClNO/c19-16-9-7-15(8-10-16)18(11-3-4-12-18)17(21)20-13-5-1-2-6-14-20/h7-10H,1-6,11-14H2
InChI_3D	1S/C18H24ClNO/c19-16-9-7-15(8-10-16)18(11-3-4-12-18)17(21)20-13-5-1-2-6-14-20/h7-10H,1-6,11-14H2
AuxInfo	1/0/N:8,9,10,11,12,13,1,2,3,4,14,15,16,17,5,6,7,18,21,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s10;s8;s9;s10;s11;s12;s13;s5s7s14s15;s7s16s17;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:1.4713,7.1351,0;.0579,6.129,0;.8884,7.954,0;-.5251,6.9479,0;1.0531,6.2267,0;-.1127,7.8646,0;.5423,3.9439,0;;1.0058,-.0072,0;3.6783,4.9549,0;3.4622,3.9768,0;-.6197,.7929,0;1.6419,.7688,0;2.8163,5.4645,0;2.4622,3.8818,0;-.3849,1.7722,0;1.4246,1.748,0;2.068,4.8011,0;.5218,2.194,0;-.3178,4.454,0;-.6927,8.6792,0;1.9692,7.1818,0;-.1492,5.6739,0;1.0975,8.4082,0;-1.0227,6.899,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;4.1524,4.7962,0;3.886,5.4097,0;3.4575,3.4769,0;3.959,3.9203,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;3.114,5.8662,0;2.4476,5.8022,0;1.9848,3.7332,0;2.5607,3.3916,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;
Duplicates	CHEMBL5195895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195895.sdf