CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104703 (4894)

Formula C₂₅H₂₇NO₃

MW 389.49

InChIKey ZYOUITAWBXBZCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

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 4.1

logP 4.4333

PSA 51.46

MR 113.775

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.31994

PM7_Total_Energy_ev -4506.70998

PM7_Electronic_Energy_ev -40517.51098

PM7_Dipole_Debye 6.46775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev 0.404

PM7_COSMO_Area_square_ang 401.7

PM7_COSMO_Volue_cubic_ang 495.05

PM7_Electron_Affinity_ev -0.404

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -3.9735

PM7_Electronigativity_ev 3.9735

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 1.8033926042261565

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

SMILES c1ccc(cc1)C(c2ccccc2)c3ccc(n3CCC4CC(CC(=O)O4)O)C

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(C)ccc2C(c2ccccc2)c2ccccc2)OC(=O)C1

InChI 1/C25H27NO3/c1-18-12-13-23(26(18)15-14-22-16-21(27)17-24(28)29-22)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,21-22,25,27H,14-17H2,1H3

InChI_3D 1S/C25H27NO3/c1-18-12-13-23(26(18)15-14-22-16-21(27)17-24(28)29-22)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,21-22,25,27H,14-17H2,1H3/t21-,22-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,8,9,10,11,12,23,24,19,18,15,13,14,20,21,16,17,25,26,29,27,28/E:(2,3)(4,5,6,7)(8,9,10,11)(19,20)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d11;d12;;s17;;s18s19;s19;s15;s21;s23;s13s14s16;s15s16s24;d17;s17s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;/rC:4.1354,-2.0877,0;6.5564,2.6473,0;4.8078,-1.3475,0;3.1569,-1.8813,0;5.8161,3.3196,0;6.3499,1.6688,0;4.4985,-.391,0;2.8476,-.9248,0;4.8597,3.0103,0;5.3935,1.3595,0;;1.0015,0,0;3.5169,-.1749,0;4.6435,2.0287,0;-.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;-1.2577,1.2604,0;.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;4.2893,-2.5635,0;7.0321,2.8011,0;5.2965,-1.4528,0;2.8224,-2.2529,0;5.9215,3.8084,0;6.7215,1.3342,0;4.8347,-.0209,0;2.3584,-.8216,0;4.4896,3.3465,0;5.2903,.8703,0;-.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;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.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 CHEMBL104703

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104703.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104703.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104703.sdf

Formula	C₂₅H₂₇NO₃
MW	389.49
InChIKey	ZYOUITAWBXBZCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
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	4.1
logP	4.4333
PSA	51.46
MR	113.775
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.31994
PM7_Total_Energy_ev	-4506.70998
PM7_Electronic_Energy_ev	-40517.51098
PM7_Dipole_Debye	6.46775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	0.404
PM7_COSMO_Area_square_ang	401.7
PM7_COSMO_Volue_cubic_ang	495.05
PM7_Electron_Affinity_ev	-0.404
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-3.9735
PM7_Electronigativity_ev	3.9735
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	1.8033926042261565
OPENEYE_Name	(4~{R},6~{R})-6-[2-(2-benzhydryl-5-methyl-pyrrol-1-yl)ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1ccc(cc1)C(c2ccccc2)c3ccc(n3CCC4CC(CC(=O)O4)O)C
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(C)ccc2C(c2ccccc2)c2ccccc2)OC(=O)C1
InChI	1/C25H27NO3/c1-18-12-13-23(26(18)15-14-22-16-21(27)17-24(28)29-22)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,21-22,25,27H,14-17H2,1H3
InChI_3D	1S/C25H27NO3/c1-18-12-13-23(26(18)15-14-22-16-21(27)17-24(28)29-22)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,21-22,25,27H,14-17H2,1H3/t21-,22-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,8,9,10,11,12,23,24,19,18,15,13,14,20,21,16,17,25,26,29,27,28/E:(2,3)(4,5,6,7)(8,9,10,11)(19,20)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d11;d12;;s17;;s18s19;s19;s15;s21;s23;s13s14s16;s15s16s24;d17;s17s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;/rC:4.1354,-2.0877,0;6.5564,2.6473,0;4.8078,-1.3475,0;3.1569,-1.8813,0;5.8161,3.3196,0;6.3499,1.6688,0;4.4985,-.391,0;2.8476,-.9248,0;4.8597,3.0103,0;5.3935,1.3595,0;;1.0015,0,0;3.5169,-.1749,0;4.6435,2.0287,0;-.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;-1.2577,1.2604,0;.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;4.2893,-2.5635,0;7.0321,2.8011,0;5.2965,-1.4528,0;2.8224,-2.2529,0;5.9215,3.8084,0;6.7215,1.3342,0;4.8347,-.0209,0;2.3584,-.8216,0;4.4896,3.3465,0;5.2903,.8703,0;-.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;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.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	CHEMBL104703
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104703.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104703.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104703.sdf