CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108037 (8598)

Formula C₂₄H₃₇NO₅

MW 419.56

InChIKey ZUKJAOVGAJDKQA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.3212

PSA 73.86

MR 120.328

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.00961

PM7_Total_Energy_ev -5110.72721

PM7_Electronic_Energy_ev -45600.11209

PM7_Dipole_Debye 2.67524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 471.92

PM7_COSMO_Volue_cubic_ang 542.5

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 2.699180991529646

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

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

Canonical_SMILES COc1ccc2c(c1NC(=O)C(CCCCCCOCC(C)C)(C)C)OCCC2=O

InChI 1/C24H37NO5/c1-17(2)16-29-14-9-7-6-8-13-24(3,4)23(27)25-21-20(28-5)11-10-18-19(26)12-15-30-22(18)21/h10-11,17H,6-9,12-16H2,1-5H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H37NO5/c1-17(2)16-29-14-9-7-6-8-13-24(3,4)23(27)25-21-20(28-5)11-10-18-19(26)12-15-30-22(18)21/h10-11,17H,6-9,12-16H2,1-5H3,(H,25,27)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,1,2,9,20,21,10,22,23,3,7,6,4,5,8,24,25,26,27,29,30,28/E:(1,2)(3,4)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;s9;;;;;;;s16;s16;s17;s18;s19;;s11s12s22;s8s13s14s20;s4s8;d7;d8;s5s10;s6s15;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;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;2.73,13.0145,0;1.7296,14.0141,0;.7331,4.0138,0;2.7331,4.0145,0;-1.732,1.0005,0;1.7321,7.0141,0;1.7317,8.0141,0;1.7324,6.0141,0;1.7314,9.0141,0;1.7328,5.0141,0;1.731,10.0141,0;1.7303,12.0141,0;1.73,13.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;-.8675,1.5031,0;1.7307,11.0141,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.7302,12.5145,0;2.7298,13.5145,0;3.23,13.0146,0;2.2296,14.0143,0;1.2296,14.0139,0;1.7295,14.5141,0;.7333,3.5138,0;.733,4.5138,0;.2331,4.0136,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.2321,7.0143,0;1.2321,7.0139,0;1.2317,8.0139,0;2.2317,8.0143,0;2.2324,6.0143,0;1.2324,6.0139,0;1.2314,9.0139,0;2.2314,9.0143,0;2.2328,5.0143,0;1.2328,5.0139,0;1.231,10.0139,0;2.231,10.0143,0;1.2303,12.0139,0;2.2303,12.0143,0;1.23,13.0139,0;.4345,2.7636,0;

Duplicates CHEMBL108037

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108037.sdf

Formula	C₂₄H₃₇NO₅
MW	419.56
InChIKey	ZUKJAOVGAJDKQA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.3212
PSA	73.86
MR	120.328
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.00961
PM7_Total_Energy_ev	-5110.72721
PM7_Electronic_Energy_ev	-45600.11209
PM7_Dipole_Debye	2.67524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	471.92
PM7_COSMO_Volue_cubic_ang	542.5
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	2.699180991529646
OPENEYE_Name	8-isobutoxy-~{N}-(7-methoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-octanamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCOCC(C)C)OC
Canonical_SMILES	COc1ccc2c(c1NC(=O)C(CCCCCCOCC(C)C)(C)C)OCCC2=O
InChI	1/C24H37NO5/c1-17(2)16-29-14-9-7-6-8-13-24(3,4)23(27)25-21-20(28-5)11-10-18-19(26)12-15-30-22(18)21/h10-11,17H,6-9,12-16H2,1-5H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H37NO5/c1-17(2)16-29-14-9-7-6-8-13-24(3,4)23(27)25-21-20(28-5)11-10-18-19(26)12-15-30-22(18)21/h10-11,17H,6-9,12-16H2,1-5H3,(H,25,27)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,1,2,9,20,21,10,22,23,3,7,6,4,5,8,24,25,26,27,29,30,28/E:(1,2)(3,4)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;s9;;;;;;;s16;s16;s17;s18;s19;;s11s12s22;s8s13s14s20;s4s8;d7;d8;s5s10;s6s15;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;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;2.73,13.0145,0;1.7296,14.0141,0;.7331,4.0138,0;2.7331,4.0145,0;-1.732,1.0005,0;1.7321,7.0141,0;1.7317,8.0141,0;1.7324,6.0141,0;1.7314,9.0141,0;1.7328,5.0141,0;1.731,10.0141,0;1.7303,12.0141,0;1.73,13.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;-.8675,1.5031,0;1.7307,11.0141,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.7302,12.5145,0;2.7298,13.5145,0;3.23,13.0146,0;2.2296,14.0143,0;1.2296,14.0139,0;1.7295,14.5141,0;.7333,3.5138,0;.733,4.5138,0;.2331,4.0136,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.2321,7.0143,0;1.2321,7.0139,0;1.2317,8.0139,0;2.2317,8.0143,0;2.2324,6.0143,0;1.2324,6.0139,0;1.2314,9.0139,0;2.2314,9.0143,0;2.2328,5.0143,0;1.2328,5.0139,0;1.231,10.0139,0;2.231,10.0143,0;1.2303,12.0139,0;2.2303,12.0143,0;1.23,13.0139,0;.4345,2.7636,0;
Duplicates	CHEMBL108037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108037.sdf