CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110657 (11525)

Formula C₃₃H₅₅NO₄

MW 529.8

InChIKey ZFQSERQKKMWWKR-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 94

Rotat_Bonds 22

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 10.35

logP 9.7398

PSA 64.63

MR 162.506

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.57089

PM7_Total_Energy_ev -6165.48765

PM7_Electronic_Energy_ev -67146.38402

PM7_Dipole_Debye 5.94601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 582.55

PM7_COSMO_Volue_cubic_ang 748.65

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 2.7721801397205588

OPENEYE_Name ~{N}-(7-decoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-dodecanamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCCCCC)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOc1ccc2c(c1NC(=O)C(CCCCCCCCCC)(C)C)OCCC2=O

InChI 1/C33H55NO4/c1-5-7-9-11-13-15-17-19-24-33(3,4)32(36)34-30-29(22-21-27-28(35)23-26-38-31(27)30)37-25-20-18-16-14-12-10-8-6-2/h21-22H,5-20,23-26H2,1-4H3,(H,34,36)/f/h34H

InChI_3D 1S/C33H55NO4/c1-5-7-9-11-13-15-17-19-24-33(3,4)32(36)34-30-29(22-21-27-28(35)23-26-38-31(27)30)37-25-20-18-16-14-12-10-8-6-2/h21-22H,5-20,23-26H2,1-4H3,(H,34,36)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,9,31,32,10,3,7,6,4,5,8,33,34,35,36,38,37/E:(3,4)/F:m/E:m/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;s9;;;;;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s8s13s14s31;s4s8;d7;d8;s5s10;s6s32;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;/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;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.0024,14.0135,0;-9.5128,-3.5228,0;-.9989,4.0131,0;1.0011,4.0138,0;-.0021,13.0135,0;-8.6482,-3.0202,0;-.0017,12.0135,0;-7.7837,-2.5176,0;-.0014,11.0135,0;-6.9192,-2.015,0;-.001,10.0135,0;-6.0547,-1.5125,0;-.0007,9.0135,0;-5.1901,-1.0099,0;-.0003,8.0135,0;-4.3256,-.5073,0;0,7.0135,0;-3.4611,-.0047,0;.0004,6.0135,0;-2.5966,.4979,0;.0007,5.0135,0;-1.732,1.0005,0;.0011,4.0135,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-.5024,14.0133,0;.4976,14.0137,0;-.0026,14.5135,0;-9.2615,-3.9551,0;-9.764,-3.0906,0;-9.945,-3.7741,0;-.9987,3.5131,0;-.9991,4.5131,0;-1.4989,4.013,0;1.0009,4.5138,0;1.0013,3.5138,0;1.5011,4.014,0;.4979,13.0137,0;-.5021,13.0133,0;-8.8995,-2.588,0;-8.3969,-3.4525,0;.4983,12.0137,0;-.5017,12.0133,0;-8.035,-2.0854,0;-7.5324,-2.9499,0;.4986,11.0137,0;-.5014,11.0133,0;-7.1705,-1.5828,0;-6.6679,-2.4473,0;.499,10.0137,0;-.501,10.0133,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;.4993,9.0137,0;-.5007,9.0133,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;.4997,8.0137,0;-.5003,8.0133,0;-4.5769,-.075,0;-4.0743,-.9395,0;.5,7.0137,0;-.5,7.0133,0;-3.7124,.4276,0;-3.2098,-.4369,0;.5004,6.0137,0;-.4996,6.0133,0;-2.8479,.9302,0;-2.3453,.0657,0;.5007,5.0137,0;-.4993,5.0133,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3006,2.764,0;

Duplicates CHEMBL110657

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110657.sdf

Formula	C₃₃H₅₅NO₄
MW	529.8
InChIKey	ZFQSERQKKMWWKR-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	94
Rotat_Bonds	22
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	10.35
logP	9.7398
PSA	64.63
MR	162.506
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.57089
PM7_Total_Energy_ev	-6165.48765
PM7_Electronic_Energy_ev	-67146.38402
PM7_Dipole_Debye	5.94601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	582.55
PM7_COSMO_Volue_cubic_ang	748.65
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	2.7721801397205588
OPENEYE_Name	~{N}-(7-decoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-dodecanamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCCCCC)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOc1ccc2c(c1NC(=O)C(CCCCCCCCCC)(C)C)OCCC2=O
InChI	1/C33H55NO4/c1-5-7-9-11-13-15-17-19-24-33(3,4)32(36)34-30-29(22-21-27-28(35)23-26-38-31(27)30)37-25-20-18-16-14-12-10-8-6-2/h21-22H,5-20,23-26H2,1-4H3,(H,34,36)/f/h34H
InChI_3D	1S/C33H55NO4/c1-5-7-9-11-13-15-17-19-24-33(3,4)32(36)34-30-29(22-21-27-28(35)23-26-38-31(27)30)37-25-20-18-16-14-12-10-8-6-2/h21-22H,5-20,23-26H2,1-4H3,(H,34,36)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,9,31,32,10,3,7,6,4,5,8,33,34,35,36,38,37/E:(3,4)/F:m/E:m/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;s9;;;;;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s8s13s14s31;s4s8;d7;d8;s5s10;s6s32;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;/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;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.0024,14.0135,0;-9.5128,-3.5228,0;-.9989,4.0131,0;1.0011,4.0138,0;-.0021,13.0135,0;-8.6482,-3.0202,0;-.0017,12.0135,0;-7.7837,-2.5176,0;-.0014,11.0135,0;-6.9192,-2.015,0;-.001,10.0135,0;-6.0547,-1.5125,0;-.0007,9.0135,0;-5.1901,-1.0099,0;-.0003,8.0135,0;-4.3256,-.5073,0;0,7.0135,0;-3.4611,-.0047,0;.0004,6.0135,0;-2.5966,.4979,0;.0007,5.0135,0;-1.732,1.0005,0;.0011,4.0135,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-.5024,14.0133,0;.4976,14.0137,0;-.0026,14.5135,0;-9.2615,-3.9551,0;-9.764,-3.0906,0;-9.945,-3.7741,0;-.9987,3.5131,0;-.9991,4.5131,0;-1.4989,4.013,0;1.0009,4.5138,0;1.0013,3.5138,0;1.5011,4.014,0;.4979,13.0137,0;-.5021,13.0133,0;-8.8995,-2.588,0;-8.3969,-3.4525,0;.4983,12.0137,0;-.5017,12.0133,0;-8.035,-2.0854,0;-7.5324,-2.9499,0;.4986,11.0137,0;-.5014,11.0133,0;-7.1705,-1.5828,0;-6.6679,-2.4473,0;.499,10.0137,0;-.501,10.0133,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;.4993,9.0137,0;-.5007,9.0133,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;.4997,8.0137,0;-.5003,8.0133,0;-4.5769,-.075,0;-4.0743,-.9395,0;.5,7.0137,0;-.5,7.0133,0;-3.7124,.4276,0;-3.2098,-.4369,0;.5004,6.0137,0;-.4996,6.0133,0;-2.8479,.9302,0;-2.3453,.0657,0;.5007,5.0137,0;-.4993,5.0133,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3006,2.764,0;
Duplicates	CHEMBL110657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110657.sdf