CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185276 (2527043)

Formula C₁₅H₂₁NO₃

MW 263.34

InChIKey AELPJNFNRYUNNH-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.4535

PSA 61.55

MR 74.2489

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.77406

PM7_Total_Energy_ev -3198.44331

PM7_Electronic_Energy_ev -21946.29338

PM7_Dipole_Debye 6.57158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 303.03

PM7_COSMO_Volue_cubic_ang 329.13

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 2.518600182300298

OPENEYE_Name 4-(cyclohexylmethoxy)-2-methoxy-benzamide

SMILES c1cc(cc(c1C(=O)N)OC)OCC2CCCCC2

Canonical_SMILES COc1cc(OCC2CCCCC2)ccc1C(=O)N

InChI 1/C15H21NO3/c1-18-14-9-12(7-8-13(14)15(16)17)19-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H2,16,17)/f/h16H2

InChI_3D 1S/C15H21NO3/c1-18-14-9-12(7-8-13(14)15(16)17)19-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H2,16,17)

AuxInfo 1/1/N:14,8,9,10,11,12,2,1,3,15,13,5,4,6,7,16,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;s8;s9;s10;s11s12;;s13;s7;d7;s6s14;s5s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;6.095,1.0119,0;5.4518,.2462,0;5.7589,1.9538,0;4.4625,.4241,0;4.7696,2.1317,0;4.1164,1.3678,0;.866,3.5104,0;2.5995,.495,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;6.5291,1.26,0;6.4155,.6281,0;5.8845,-.0045,0;5.2797,-.2232,0;5.7611,2.4538,0;6.2518,2.038,0;4.4618,-.0759,0;3.9701,.337,0;4.3384,2.3849,0;4.9431,2.6006,0;3.797,1.7525,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.8489,.0616,0;2.3502,.9284,0;-3.0333,1.7463,0;-2.5981,.9976,0;

Duplicates CHEMBL5185276

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185276.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185276.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185276.sdf

Formula	C₁₅H₂₁NO₃
MW	263.34
InChIKey	AELPJNFNRYUNNH-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.4535
PSA	61.55
MR	74.2489
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.77406
PM7_Total_Energy_ev	-3198.44331
PM7_Electronic_Energy_ev	-21946.29338
PM7_Dipole_Debye	6.57158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	303.03
PM7_COSMO_Volue_cubic_ang	329.13
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	2.518600182300298
OPENEYE_Name	4-(cyclohexylmethoxy)-2-methoxy-benzamide
SMILES	c1cc(cc(c1C(=O)N)OC)OCC2CCCCC2
Canonical_SMILES	COc1cc(OCC2CCCCC2)ccc1C(=O)N
InChI	1/C15H21NO3/c1-18-14-9-12(7-8-13(14)15(16)17)19-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H2,16,17)/f/h16H2
InChI_3D	1S/C15H21NO3/c1-18-14-9-12(7-8-13(14)15(16)17)19-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H2,16,17)
AuxInfo	1/1/N:14,8,9,10,11,12,2,1,3,15,13,5,4,6,7,16,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;s8;s9;s10;s11s12;;s13;s7;d7;s6s14;s5s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;6.095,1.0119,0;5.4518,.2462,0;5.7589,1.9538,0;4.4625,.4241,0;4.7696,2.1317,0;4.1164,1.3678,0;.866,3.5104,0;2.5995,.495,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;6.5291,1.26,0;6.4155,.6281,0;5.8845,-.0045,0;5.2797,-.2232,0;5.7611,2.4538,0;6.2518,2.038,0;4.4618,-.0759,0;3.9701,.337,0;4.3384,2.3849,0;4.9431,2.6006,0;3.797,1.7525,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.8489,.0616,0;2.3502,.9284,0;-3.0333,1.7463,0;-2.5981,.9976,0;
Duplicates	CHEMBL5185276
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185276.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185276.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185276.sdf