CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104221 (4369)

Formula C₂₁H₃₅NO₃

MW 349.51

InChIKey OKNAQZCHMPMIGW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.7519

PSA 51.46

MR 103.257

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.99286

PM7_Total_Energy_ev -4125.1625

PM7_Electronic_Energy_ev -37055.2617

PM7_Dipole_Debye 5.61249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev 0.773

PM7_COSMO_Area_square_ang 387.39

PM7_COSMO_Volue_cubic_ang 477.04

PM7_Electron_Affinity_ev -0.773

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -3.6885

PM7_Electronigativity_ev 3.6885

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 1.5247150341813291

OPENEYE_Name (4~{R},6~{R})-6-[2-[2,5-bis(1-ethylpropyl)pyrrol-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one

SMILES c1cc(n(c1C(CC)CC)CCC2CC(CC(=O)O2)O)C(CC)CC

Canonical_SMILES CCC(c1ccc(n1CC[C@@H]1C[C@@H](O)CC(=O)O1)C(CC)CC)CC

InChI 1/C21H35NO3/c1-5-15(6-2)19-9-10-20(16(7-3)8-4)22(19)12-11-18-13-17(23)14-21(24)25-18/h9-10,15-18,23H,5-8,11-14H2,1-4H3

InChI_3D 1S/C21H35NO3/c1-5-15(6-2)19-9-10-20(16(7-3)8-4)22(19)12-11-18-13-17(23)14-21(24)25-18/h9-10,15-18,23H,5-8,11-14H2,1-4H3/t17-,18-/m1/s1

AuxInfo 1/0/N:10,11,12,13,15,16,17,18,1,2,14,19,7,6,20,21,8,9,3,4,5,22,25,23,24/E:(1,2,3,4)(5,6,7,8)(9,10)(15,16)(19,20)/rA:60cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s6s7;s7;;;;;s9;s10;s11;s12;s13;s14;s3s15s16;s4s17s18;s3s4s19;d5;s5s9;s8;s1;s2;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.121,6.6449,0;1.7721,7.5876,0;.145,6.9853,0;.7858,7.753,0;.4939,6.0426,0;-2.6136,2.7517,0;-2.5883,-.4105,0;2.8802,-.6435,0;2.9086,2.5187,0;.4966,4.2926,0;-1.6624,2.4431,0;-2.2797,.5407,0;2.5725,.308,0;1.9571,2.211,0;.4981,3.2926,0;-1.9711,1.4919,0;2.2648,1.2595,0;.5008,1.5426,0;3.1073,6.4795,0;1.4837,5.8676,0;-.7337,8.6212,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7684,8.0876,0;2.2639,7.6776,0;-.2869,6.7333,0;-.1778,7.3672,0;.9538,8.2239,0;.0018,5.9541,0;-2.4593,3.2273,0;-2.7679,2.2761,0;-3.0892,2.906,0;-2.1127,-.5648,0;-3.0639,-.2562,0;-2.7426,-.8861,0;2.4044,-.7973,0;3.3559,-.4897,0;3.034,-1.1192,0;2.7548,2.9944,0;3.0624,2.0429,0;3.3843,2.6725,0;.9966,4.2934,0;-.0034,4.2918,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-1.8041,.3864,0;-2.7553,.695,0;3.0482,.4618,0;2.0967,.1542,0;1.8033,2.6867,0;1.4814,2.0571,0;.9981,3.2934,0;-.0019,3.2918,0;-2.4467,1.6462,0;2.7405,1.4133,0;-.7359,9.1212,0;

Duplicates CHEMBL104221

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104221.sdf

Formula	C₂₁H₃₅NO₃
MW	349.51
InChIKey	OKNAQZCHMPMIGW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.7519
PSA	51.46
MR	103.257
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.99286
PM7_Total_Energy_ev	-4125.1625
PM7_Electronic_Energy_ev	-37055.2617
PM7_Dipole_Debye	5.61249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	0.773
PM7_COSMO_Area_square_ang	387.39
PM7_COSMO_Volue_cubic_ang	477.04
PM7_Electron_Affinity_ev	-0.773
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-3.6885
PM7_Electronigativity_ev	3.6885
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	1.5247150341813291
OPENEYE_Name	(4~{R},6~{R})-6-[2-[2,5-bis(1-ethylpropyl)pyrrol-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(n(c1C(CC)CC)CCC2CC(CC(=O)O2)O)C(CC)CC
Canonical_SMILES	CCC(c1ccc(n1CC[C@@H]1C[C@@H](O)CC(=O)O1)C(CC)CC)CC
InChI	1/C21H35NO3/c1-5-15(6-2)19-9-10-20(16(7-3)8-4)22(19)12-11-18-13-17(23)14-21(24)25-18/h9-10,15-18,23H,5-8,11-14H2,1-4H3
InChI_3D	1S/C21H35NO3/c1-5-15(6-2)19-9-10-20(16(7-3)8-4)22(19)12-11-18-13-17(23)14-21(24)25-18/h9-10,15-18,23H,5-8,11-14H2,1-4H3/t17-,18-/m1/s1
AuxInfo	1/0/N:10,11,12,13,15,16,17,18,1,2,14,19,7,6,20,21,8,9,3,4,5,22,25,23,24/E:(1,2,3,4)(5,6,7,8)(9,10)(15,16)(19,20)/rA:60cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s6s7;s7;;;;;s9;s10;s11;s12;s13;s14;s3s15s16;s4s17s18;s3s4s19;d5;s5s9;s8;s1;s2;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.121,6.6449,0;1.7721,7.5876,0;.145,6.9853,0;.7858,7.753,0;.4939,6.0426,0;-2.6136,2.7517,0;-2.5883,-.4105,0;2.8802,-.6435,0;2.9086,2.5187,0;.4966,4.2926,0;-1.6624,2.4431,0;-2.2797,.5407,0;2.5725,.308,0;1.9571,2.211,0;.4981,3.2926,0;-1.9711,1.4919,0;2.2648,1.2595,0;.5008,1.5426,0;3.1073,6.4795,0;1.4837,5.8676,0;-.7337,8.6212,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7684,8.0876,0;2.2639,7.6776,0;-.2869,6.7333,0;-.1778,7.3672,0;.9538,8.2239,0;.0018,5.9541,0;-2.4593,3.2273,0;-2.7679,2.2761,0;-3.0892,2.906,0;-2.1127,-.5648,0;-3.0639,-.2562,0;-2.7426,-.8861,0;2.4044,-.7973,0;3.3559,-.4897,0;3.034,-1.1192,0;2.7548,2.9944,0;3.0624,2.0429,0;3.3843,2.6725,0;.9966,4.2934,0;-.0034,4.2918,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-1.8041,.3864,0;-2.7553,.695,0;3.0482,.4618,0;2.0967,.1542,0;1.8033,2.6867,0;1.4814,2.0571,0;.9981,3.2934,0;-.0019,3.2918,0;-2.4467,1.6462,0;2.7405,1.4133,0;-.7359,9.1212,0;
Duplicates	CHEMBL104221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104221.sdf