CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104639 (4822)

Formula C₂₅H₂₉NO₄

MW 407.51

InChIKey WFMHEDHHCWBSIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

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 0

XLogP3 0

XLogP 3.99

logP 4.8969

PSA 60.69

MR 118.883

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.88022

PM7_Total_Energy_ev -4829.11135

PM7_Electronic_Energy_ev -44231.3334

PM7_Dipole_Debye 6.18009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 423.15

PM7_COSMO_Volue_cubic_ang 514.1

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.4335

PM7_Electronigativity_ev 4.4335

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 2.5948412211221124

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

SMILES c1ccc2c(c1)ccc(c2c3ccc(n3CCC4CC(CC(=O)O4)O)C(C)C)OC

Canonical_SMILES COc1ccc2c(c1c1ccc(n1CC[C@@H]1C[C@@H](O)CC(=O)O1)C(C)C)cccc2

InChI 1/C25H29NO4/c1-16(2)21-9-10-22(26(21)13-12-19-14-18(27)15-24(28)30-19)25-20-7-5-4-6-17(20)8-11-23(25)29-3/h4-11,16,18-19,27H,12-15H2,1-3H3

InChI_3D 1S/C25H29NO4/c1-16(2)21-9-10-22(26(21)13-12-19-14-18(27)15-24(28)30-19)25-20-7-5-4-6-17(20)8-11-23(25)29-3/h4-11,16,18-19,27H,12-15H2,1-3H3/t18-,19-/m1/s1

AuxInfo 1/0/N:20,21,22,1,2,3,4,5,8,7,6,23,24,17,16,25,9,18,19,10,14,13,12,15,11,26,29,27,30,28/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3s5;d4s9;s10;s6d11;d7s11;d8;;s15;;s16s17;s17;;;;s19;s23;s14s20s21;s13s14s24;d15;s15s19;s18;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;/rC:-4.2071,-.5215,0;-3.2496,-.8294,0;-4.4153,.4571,0;-2.5006,-.1586,0;-3.885,2.11,0;-3.1414,2.7858,0;;1.0015,0,0;-3.6754,1.1322,0;-2.7183,.8231,0;-1.9711,1.4919,0;-2.1844,2.4767,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;1.7732,6.8376,0;.1461,6.2353,0;.787,7.003,0;.4951,5.2926,0;3.2861,.5388,0;3.9299,1.7979,0;-1.6538,4.1255,0;.4977,3.5426,0;.4993,2.5426,0;2.9784,1.4902,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-1.4431,3.148,0;-4.5781,-.8567,0;-3.1456,-1.3184,0;-4.8914,.61,0;-2.0246,-.3116,0;-4.3611,2.263,0;-3.2469,3.2746,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7695,7.3376,0;2.265,6.9276,0;-.2858,5.9833,0;-.1766,6.6172,0;.9549,7.4739,0;.003,5.2041,0;2.8103,.3849,0;3.4399,.063,0;3.7618,.6926,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;-2.1425,4.0202,0;-1.165,4.2309,0;-1.7591,4.6143,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.8246,1.966,0;-.7348,8.3712,0;

Duplicates CHEMBL104639

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104639.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104639.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104639.sdf

Formula	C₂₅H₂₉NO₄
MW	407.51
InChIKey	WFMHEDHHCWBSIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
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	0
XLogP3	0
XLogP	3.99
logP	4.8969
PSA	60.69
MR	118.883
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.88022
PM7_Total_Energy_ev	-4829.11135
PM7_Electronic_Energy_ev	-44231.3334
PM7_Dipole_Debye	6.18009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	423.15
PM7_COSMO_Volue_cubic_ang	514.1
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.4335
PM7_Electronigativity_ev	4.4335
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	2.5948412211221124
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-6-[2-[2-isopropyl-5-(2-methoxy-1-naphthyl)pyrrol-1-yl]ethyl]tetrahydropyran-2-one
SMILES	c1ccc2c(c1)ccc(c2c3ccc(n3CCC4CC(CC(=O)O4)O)C(C)C)OC
Canonical_SMILES	COc1ccc2c(c1c1ccc(n1CC[C@@H]1C[C@@H](O)CC(=O)O1)C(C)C)cccc2
InChI	1/C25H29NO4/c1-16(2)21-9-10-22(26(21)13-12-19-14-18(27)15-24(28)30-19)25-20-7-5-4-6-17(20)8-11-23(25)29-3/h4-11,16,18-19,27H,12-15H2,1-3H3
InChI_3D	1S/C25H29NO4/c1-16(2)21-9-10-22(26(21)13-12-19-14-18(27)15-24(28)30-19)25-20-7-5-4-6-17(20)8-11-23(25)29-3/h4-11,16,18-19,27H,12-15H2,1-3H3/t18-,19-/m1/s1
AuxInfo	1/0/N:20,21,22,1,2,3,4,5,8,7,6,23,24,17,16,25,9,18,19,10,14,13,12,15,11,26,29,27,30,28/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3s5;d4s9;s10;s6d11;d7s11;d8;;s15;;s16s17;s17;;;;s19;s23;s14s20s21;s13s14s24;d15;s15s19;s18;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;/rC:-4.2071,-.5215,0;-3.2496,-.8294,0;-4.4153,.4571,0;-2.5006,-.1586,0;-3.885,2.11,0;-3.1414,2.7858,0;;1.0015,0,0;-3.6754,1.1322,0;-2.7183,.8231,0;-1.9711,1.4919,0;-2.1844,2.4767,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;1.7732,6.8376,0;.1461,6.2353,0;.787,7.003,0;.4951,5.2926,0;3.2861,.5388,0;3.9299,1.7979,0;-1.6538,4.1255,0;.4977,3.5426,0;.4993,2.5426,0;2.9784,1.4902,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-1.4431,3.148,0;-4.5781,-.8567,0;-3.1456,-1.3184,0;-4.8914,.61,0;-2.0246,-.3116,0;-4.3611,2.263,0;-3.2469,3.2746,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7695,7.3376,0;2.265,6.9276,0;-.2858,5.9833,0;-.1766,6.6172,0;.9549,7.4739,0;.003,5.2041,0;2.8103,.3849,0;3.4399,.063,0;3.7618,.6926,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;-2.1425,4.0202,0;-1.165,4.2309,0;-1.7591,4.6143,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.8246,1.966,0;-.7348,8.3712,0;
Duplicates	CHEMBL104639
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104639.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104639.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104639.sdf