CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108643 (9263)

Formula C₂₆H₃₉NO₄

MW 429.6

InChIKey VGGSLVGJJLHEGN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 10

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 1

XLogP3 0

XLogP 6.61

logP 6.7631

PSA 64.63

MR 126.743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.41355

PM7_Total_Energy_ev -5088.59497

PM7_Electronic_Energy_ev -47021.8635

PM7_Dipole_Debye 3.53047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 487.86

PM7_COSMO_Volue_cubic_ang 562.11

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.7032060049782203

OPENEYE_Name 1-decyl-~{N}-(7-methoxy-4-oxo-chroman-8-yl)cyclopentanecarboxamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C3(CCCC3)CCCCCCCCCC)OC

Canonical_SMILES CCCCCCCCCCC1(CCCC1)C(=O)Nc1c(OC)ccc2c1OCCC2=O

InChI 1/C26H39NO4/c1-3-4-5-6-7-8-9-10-16-26(17-11-12-18-26)25(29)27-23-22(30-2)14-13-20-21(28)15-19-31-24(20)23/h13-14H,3-12,15-19H2,1-2H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H39NO4/c1-3-4-5-6-7-8-9-10-16-26(17-11-12-18-26)25(29)27-23-22(30-2)14-13-20-21(28)15-19-31-24(20)23/h13-14H,3-12,15-19H2,1-2H3,(H,27,29)

AuxInfo 1/1/N:16,17,19,21,23,25,26,24,22,20,10,11,1,2,9,18,12,13,14,3,7,6,4,5,8,15,27,28,29,31,30/E:(11,12)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;;s10;s10;s11;s9;s8s12s13;;;s15;s16;s18;s19;s20;s21;s22;s23;s24s25;s4s8;d7;d8;s5s14;s6s17;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/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;1.4016,5.5725,0;.6581,6.2437,0;.9952,4.6573,0;-.2114,5.741,0;3.4774,1.0034,0;.0008,4.7635,0;-10.6876,3.6144,0;-1.732,1.0005,0;-1.7391,4.5764,0;-9.6933,3.7213,0;-2.7334,4.4695,0;-8.699,3.8282,0;-3.7277,4.3626,0;-7.7048,3.9351,0;-4.722,4.2558,0;-6.7105,4.042,0;-5.7162,4.1489,0;.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;1.6957,5.9769,0;1.8347,5.3226,0;.3643,6.6482,0;1.0299,6.578,0;1.4707,4.5028,0;.8909,4.1683,0;-.6865,5.585,0;-.4157,6.1974,0;3.6497,1.4728,0;3.9696,.9156,0;-10.6341,3.1173,0;-10.741,4.1115,0;-11.1847,3.5609,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.6857,4.0793,0;-1.7926,5.0736,0;-9.7468,4.2184,0;-9.6399,3.2242,0;-2.68,3.9724,0;-2.7869,4.9667,0;-8.7525,4.3253,0;-8.6456,3.331,0;-3.6742,3.8655,0;-3.7811,4.8598,0;-7.7582,4.4322,0;-7.6513,3.4379,0;-4.6685,3.7586,0;-4.7754,4.7529,0;-6.7639,4.5391,0;-6.657,3.5448,0;-5.6628,3.6517,0;-5.7697,4.646,0;1.3006,2.764,0;

Duplicates CHEMBL108643

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108643.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108643.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108643.sdf

Formula	C₂₆H₃₉NO₄
MW	429.6
InChIKey	VGGSLVGJJLHEGN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	10
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	1
XLogP3	0
XLogP	6.61
logP	6.7631
PSA	64.63
MR	126.743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.41355
PM7_Total_Energy_ev	-5088.59497
PM7_Electronic_Energy_ev	-47021.8635
PM7_Dipole_Debye	3.53047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	487.86
PM7_COSMO_Volue_cubic_ang	562.11
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.7032060049782203
OPENEYE_Name	1-decyl-~{N}-(7-methoxy-4-oxo-chroman-8-yl)cyclopentanecarboxamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C3(CCCC3)CCCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCCC1(CCCC1)C(=O)Nc1c(OC)ccc2c1OCCC2=O
InChI	1/C26H39NO4/c1-3-4-5-6-7-8-9-10-16-26(17-11-12-18-26)25(29)27-23-22(30-2)14-13-20-21(28)15-19-31-24(20)23/h13-14H,3-12,15-19H2,1-2H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H39NO4/c1-3-4-5-6-7-8-9-10-16-26(17-11-12-18-26)25(29)27-23-22(30-2)14-13-20-21(28)15-19-31-24(20)23/h13-14H,3-12,15-19H2,1-2H3,(H,27,29)
AuxInfo	1/1/N:16,17,19,21,23,25,26,24,22,20,10,11,1,2,9,18,12,13,14,3,7,6,4,5,8,15,27,28,29,31,30/E:(11,12)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;;s10;s10;s11;s9;s8s12s13;;;s15;s16;s18;s19;s20;s21;s22;s23;s24s25;s4s8;d7;d8;s5s14;s6s17;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/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;1.4016,5.5725,0;.6581,6.2437,0;.9952,4.6573,0;-.2114,5.741,0;3.4774,1.0034,0;.0008,4.7635,0;-10.6876,3.6144,0;-1.732,1.0005,0;-1.7391,4.5764,0;-9.6933,3.7213,0;-2.7334,4.4695,0;-8.699,3.8282,0;-3.7277,4.3626,0;-7.7048,3.9351,0;-4.722,4.2558,0;-6.7105,4.042,0;-5.7162,4.1489,0;.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;1.6957,5.9769,0;1.8347,5.3226,0;.3643,6.6482,0;1.0299,6.578,0;1.4707,4.5028,0;.8909,4.1683,0;-.6865,5.585,0;-.4157,6.1974,0;3.6497,1.4728,0;3.9696,.9156,0;-10.6341,3.1173,0;-10.741,4.1115,0;-11.1847,3.5609,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.6857,4.0793,0;-1.7926,5.0736,0;-9.7468,4.2184,0;-9.6399,3.2242,0;-2.68,3.9724,0;-2.7869,4.9667,0;-8.7525,4.3253,0;-8.6456,3.331,0;-3.6742,3.8655,0;-3.7811,4.8598,0;-7.7582,4.4322,0;-7.6513,3.4379,0;-4.6685,3.7586,0;-4.7754,4.7529,0;-6.7639,4.5391,0;-6.657,3.5448,0;-5.6628,3.6517,0;-5.7697,4.646,0;1.3006,2.764,0;
Duplicates	CHEMBL108643
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108643.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108643.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108643.sdf