CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108038 (8599)

Formula C₂₄H₃₇NO₄

MW 403.56

InChIKey FNWRWFWSYGWTJV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 5.621

PSA 64.63

MR 118.802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.58616

PM7_Total_Energy_ev -4816.04349

PM7_Electronic_Energy_ev -42445.93495

PM7_Dipole_Debye 5.10452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 461.5

PM7_COSMO_Volue_cubic_ang 539.37

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 2.6312301255230124

OPENEYE_Name 8-isobutoxy-2,2-dimethyl-~{N}-(7-methyl-4-oxo-chroman-8-yl)octanamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCOCC(C)C)C

Canonical_SMILES CC(COCCCCCCC(C(=O)Nc1c(C)ccc2c1OCCC2=O)(C)C)C

InChI 1/C24H37NO4/c1-17(2)16-28-14-9-7-6-8-13-24(4,5)23(27)25-21-18(3)10-11-19-20(26)12-15-29-22(19)21/h10-11,17H,6-9,12-16H2,1-5H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H37NO4/c1-17(2)16-28-14-9-7-6-8-13-24(4,5)23(27)25-21-18(3)10-11-19-20(26)12-15-29-22(19)21/h10-11,17H,6-9,12-16H2,1-5H3,(H,25,27)

AuxInfo 1/1/N:12,13,11,14,15,16,17,18,19,2,1,9,20,21,10,22,23,4,3,7,5,6,8,24,25,26,27,29,28/E:(1,2)(4,5)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;;s7;s9;s4;;;;;;s16;s16;s17;s18;s19;;s12s13s22;s8s14s15s20;s5s8;d7;d8;s6s10;s21s22;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:.868,-.4978,0;;1.736,-.0012,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;-4.2676,6.012,0;-5.2679,7.0116,0;.7331,4.0138,0;2.7331,4.0145,0;1.7321,7.0141,0;.7321,7.0138,0;1.7324,6.0141,0;-.2679,7.0134,0;1.7328,5.0141,0;-1.2679,7.0131,0;-3.2679,7.0123,0;-4.2679,7.012,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;-2.2679,7.0127,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;-3.7676,6.0122,0;-4.7676,6.0118,0;-4.2674,5.512,0;-5.2677,6.5116,0;-5.2681,7.5116,0;-5.7679,7.0115,0;.7333,3.5138,0;.2331,4.0136,0;.733,4.5138,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;2.2321,7.0143,0;1.7319,7.5141,0;.7323,6.5138,0;.7319,7.5138,0;2.2324,6.0143,0;1.2324,6.0139,0;-.2677,6.5134,0;-.2681,7.5134,0;2.2328,5.0143,0;1.2328,5.0139,0;-1.2677,6.5131,0;-1.2681,7.5131,0;-3.2681,7.5123,0;-3.2677,6.5123,0;-4.2681,7.512,0;.4345,2.7636,0;

Duplicates CHEMBL108038

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108038.sdf

Formula	C₂₄H₃₇NO₄
MW	403.56
InChIKey	FNWRWFWSYGWTJV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	5.621
PSA	64.63
MR	118.802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.58616
PM7_Total_Energy_ev	-4816.04349
PM7_Electronic_Energy_ev	-42445.93495
PM7_Dipole_Debye	5.10452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	461.5
PM7_COSMO_Volue_cubic_ang	539.37
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	2.6312301255230124
OPENEYE_Name	8-isobutoxy-2,2-dimethyl-~{N}-(7-methyl-4-oxo-chroman-8-yl)octanamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCOCC(C)C)C
Canonical_SMILES	CC(COCCCCCCC(C(=O)Nc1c(C)ccc2c1OCCC2=O)(C)C)C
InChI	1/C24H37NO4/c1-17(2)16-28-14-9-7-6-8-13-24(4,5)23(27)25-21-18(3)10-11-19-20(26)12-15-29-22(19)21/h10-11,17H,6-9,12-16H2,1-5H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H37NO4/c1-17(2)16-28-14-9-7-6-8-13-24(4,5)23(27)25-21-18(3)10-11-19-20(26)12-15-29-22(19)21/h10-11,17H,6-9,12-16H2,1-5H3,(H,25,27)
AuxInfo	1/1/N:12,13,11,14,15,16,17,18,19,2,1,9,20,21,10,22,23,4,3,7,5,6,8,24,25,26,27,29,28/E:(1,2)(4,5)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;;s7;s9;s4;;;;;;s16;s16;s17;s18;s19;;s12s13s22;s8s14s15s20;s5s8;d7;d8;s6s10;s21s22;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:.868,-.4978,0;;1.736,-.0012,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;-4.2676,6.012,0;-5.2679,7.0116,0;.7331,4.0138,0;2.7331,4.0145,0;1.7321,7.0141,0;.7321,7.0138,0;1.7324,6.0141,0;-.2679,7.0134,0;1.7328,5.0141,0;-1.2679,7.0131,0;-3.2679,7.0123,0;-4.2679,7.012,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;-2.2679,7.0127,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;-3.7676,6.0122,0;-4.7676,6.0118,0;-4.2674,5.512,0;-5.2677,6.5116,0;-5.2681,7.5116,0;-5.7679,7.0115,0;.7333,3.5138,0;.2331,4.0136,0;.733,4.5138,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;2.2321,7.0143,0;1.7319,7.5141,0;.7323,6.5138,0;.7319,7.5138,0;2.2324,6.0143,0;1.2324,6.0139,0;-.2677,6.5134,0;-.2681,7.5134,0;2.2328,5.0143,0;1.2328,5.0139,0;-1.2677,6.5131,0;-1.2681,7.5131,0;-3.2681,7.5123,0;-3.2677,6.5123,0;-4.2681,7.512,0;.4345,2.7636,0;
Duplicates	CHEMBL108038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108038.sdf