CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199812 (2542804)

Formula C₁₉H₂₇NO₂

MW 301.43

InChIKey FPLODVNDMCPUIG-UYBDAZJANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 3.95

logP 4.2816

PSA 38.33

MR 89.3312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.42762

PM7_Total_Energy_ev -3476.01832

PM7_Electronic_Energy_ev -26538.87146

PM7_Dipole_Debye 4.12836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 345.23

PM7_COSMO_Volue_cubic_ang 389.97

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 2.6421050575211633

OPENEYE_Name 4-cyclohexyl-~{N}-(tetrahydropyran-4-ylmethyl)benzamide

SMILES c1cc(ccc1C(=O)NCC2CCOCC2)C3CCCCC3

Canonical_SMILES O=C(c1ccc(cc1)C1CCCCC1)NCC1CCOCC1

InChI 1/C19H27NO2/c21-19(20-14-15-10-12-22-13-11-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H27NO2/c21-19(20-14-15-10-12-22-13-11-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,20,21)

AuxInfo 1/1/N:8,9,10,11,12,3,4,1,2,13,14,15,16,19,18,17,6,5,7,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;;s13;s14;s6s11s12;s13s14;s18;s7s19;d7;s15s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;/rC:4.3771,-2.5267,0;3.047,-3.6407,0;5.0225,-3.2974,0;3.6924,-4.4113,0;3.3926,-2.7023,0;4.6834,-4.2436,0;2.7506,-1.9356,0;5.8011,-7.5957,0;4.9351,-7.0956,0;6.6701,-7.1007,0;4.938,-6.0904,0;6.673,-6.0955,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.807,-5.5853,0;;1.1236,-1.3417,0;1.7656,-2.1083,0;3.0935,-.9963,0;0,2.0104,0;4.5479,-2.0568,0;2.5544,-3.7263,0;5.5148,-3.2096,0;3.5195,-4.8805,0;6.121,-7.9799,0;5.479,-7.9781,0;4.7636,-7.5653,0;4.4428,-7.0078,0;7.1628,-7.0158,0;6.8388,-7.5714,0;4.4455,-6.1768,0;4.7665,-5.6208,0;6.8472,-5.6269,0;7.165,-6.1848,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;6.1303,-5.2038,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;

Duplicates CHEMBL5199812

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199812.sdf

Formula	C₁₉H₂₇NO₂
MW	301.43
InChIKey	FPLODVNDMCPUIG-UYBDAZJANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	3.95
logP	4.2816
PSA	38.33
MR	89.3312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.42762
PM7_Total_Energy_ev	-3476.01832
PM7_Electronic_Energy_ev	-26538.87146
PM7_Dipole_Debye	4.12836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	345.23
PM7_COSMO_Volue_cubic_ang	389.97
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	2.6421050575211633
OPENEYE_Name	4-cyclohexyl-~{N}-(tetrahydropyran-4-ylmethyl)benzamide
SMILES	c1cc(ccc1C(=O)NCC2CCOCC2)C3CCCCC3
Canonical_SMILES	O=C(c1ccc(cc1)C1CCCCC1)NCC1CCOCC1
InChI	1/C19H27NO2/c21-19(20-14-15-10-12-22-13-11-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H27NO2/c21-19(20-14-15-10-12-22-13-11-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,20,21)
AuxInfo	1/1/N:8,9,10,11,12,3,4,1,2,13,14,15,16,19,18,17,6,5,7,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;;s13;s14;s6s11s12;s13s14;s18;s7s19;d7;s15s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;/rC:4.3771,-2.5267,0;3.047,-3.6407,0;5.0225,-3.2974,0;3.6924,-4.4113,0;3.3926,-2.7023,0;4.6834,-4.2436,0;2.7506,-1.9356,0;5.8011,-7.5957,0;4.9351,-7.0956,0;6.6701,-7.1007,0;4.938,-6.0904,0;6.673,-6.0955,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.807,-5.5853,0;;1.1236,-1.3417,0;1.7656,-2.1083,0;3.0935,-.9963,0;0,2.0104,0;4.5479,-2.0568,0;2.5544,-3.7263,0;5.5148,-3.2096,0;3.5195,-4.8805,0;6.121,-7.9799,0;5.479,-7.9781,0;4.7636,-7.5653,0;4.4428,-7.0078,0;7.1628,-7.0158,0;6.8388,-7.5714,0;4.4455,-6.1768,0;4.7665,-5.6208,0;6.8472,-5.6269,0;7.165,-6.1848,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;6.1303,-5.2038,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;
Duplicates	CHEMBL5199812
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199812.sdf