CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101880 (2023)

Formula C₂₆H₂₇NO₃

MW 401.5

InChIKey UVJAYAHHKNFNAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.4958

PSA 38.77

MR 122.856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.61045

PM7_Total_Energy_ev -4629.33878

PM7_Electronic_Energy_ev -40385.70306

PM7_Dipole_Debye 4.39837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 432

PM7_COSMO_Volue_cubic_ang 502.53

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.1765

PM7_Electronigativity_ev 4.1765

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.1186872646665855

OPENEYE_Name (4~{S},5~{S})-1,5-bis(4-methoxyphenyl)-4-(2-phenylethyl)pyrrolidin-2-one

SMILES c1ccc(cc1)CCC2CC(=O)N(C2c3ccc(cc3)OC)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1[C@@H](CCc2ccccc2)CC(=O)N1c1ccc(cc1)OC

InChI 1/C26H27NO3/c1-29-23-14-10-20(11-15-23)26-21(9-8-19-6-4-3-5-7-19)18-25(28)27(26)22-12-16-24(30-2)17-13-22/h3-7,10-17,21,26H,8-9,18H2,1-2H3

InChI_3D 1S/C26H27NO3/c1-29-23-14-10-20(11-15-23)26-21(9-8-19-6-4-3-5-7-19)18-25(28)27(26)22-12-16-24(30-2)17-13-22/h3-7,10-17,21,26H,8-9,18H2,1-2H3/t21-,26+/m0/s1

AuxInfo 1/0/N:23,24,1,2,3,6,7,25,26,4,5,8,9,10,11,12,13,20,15,14,22,16,17,18,19,21,27,28,29,30/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s19;s14;s20s21;;;s15;s22s25;s16s19s21;d19;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:6.6341,-1.2067,0;5.9659,-1.9508,0;6.3294,-.2542,0;2.8142,1.8133,0;1.3126,2.6824,0;4.983,-1.7402,0;5.3465,-.0437,0;-.3701,3.7888,0;1.3649,3.7914,0;3.3178,2.6833,0;1.8161,3.5524,0;-.3717,4.794,0;1.3633,4.7966,0;1.8142,1.8173,0;4.6683,-.7856,0;.4981,3.2926,0;2.8213,3.5573,0;.4951,5.303,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;4.3222,4.4217,0;-.3733,6.8017,0;3.6905,-.5761,0;2.7127,-.3666,0;.5008,1.5426,0;-1.2577,1.2604,0;3.3222,4.4228,0;.4935,6.303,0;7.123,-1.3115,0;6.1203,-2.4263,0;6.6651,.1163,0;3.0632,1.3797,0;.8126,2.6822,0;4.6489,-2.1122,0;5.1941,.4326,0;-.8024,3.5375,0;1.7979,3.5415,0;3.8178,2.6813,0;1.5653,3.985,0;-.8058,5.042,0;1.7967,5.046,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;4.3217,3.9217,0;4.3227,4.9217,0;4.8222,4.4212,0;-.6226,6.3683,0;-.8067,7.051,0;-.1239,7.2351,0;3.5857,-1.065,0;3.7952,-.0872,0;2.8174,.1223,0;2.6079,-.8555,0;

Duplicates CHEMBL101880;CHEMBL317041

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101880.sdf

Formula	C₂₆H₂₇NO₃
MW	401.5
InChIKey	UVJAYAHHKNFNAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.4958
PSA	38.77
MR	122.856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.61045
PM7_Total_Energy_ev	-4629.33878
PM7_Electronic_Energy_ev	-40385.70306
PM7_Dipole_Debye	4.39837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	432
PM7_COSMO_Volue_cubic_ang	502.53
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.1765
PM7_Electronigativity_ev	4.1765
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.1186872646665855
OPENEYE_Name	(4~{S},5~{S})-1,5-bis(4-methoxyphenyl)-4-(2-phenylethyl)pyrrolidin-2-one
SMILES	c1ccc(cc1)CCC2CC(=O)N(C2c3ccc(cc3)OC)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1[C@@H](CCc2ccccc2)CC(=O)N1c1ccc(cc1)OC
InChI	1/C26H27NO3/c1-29-23-14-10-20(11-15-23)26-21(9-8-19-6-4-3-5-7-19)18-25(28)27(26)22-12-16-24(30-2)17-13-22/h3-7,10-17,21,26H,8-9,18H2,1-2H3
InChI_3D	1S/C26H27NO3/c1-29-23-14-10-20(11-15-23)26-21(9-8-19-6-4-3-5-7-19)18-25(28)27(26)22-12-16-24(30-2)17-13-22/h3-7,10-17,21,26H,8-9,18H2,1-2H3/t21-,26+/m0/s1
AuxInfo	1/0/N:23,24,1,2,3,6,7,25,26,4,5,8,9,10,11,12,13,20,15,14,22,16,17,18,19,21,27,28,29,30/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s19;s14;s20s21;;;s15;s22s25;s16s19s21;d19;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:6.6341,-1.2067,0;5.9659,-1.9508,0;6.3294,-.2542,0;2.8142,1.8133,0;1.3126,2.6824,0;4.983,-1.7402,0;5.3465,-.0437,0;-.3701,3.7888,0;1.3649,3.7914,0;3.3178,2.6833,0;1.8161,3.5524,0;-.3717,4.794,0;1.3633,4.7966,0;1.8142,1.8173,0;4.6683,-.7856,0;.4981,3.2926,0;2.8213,3.5573,0;.4951,5.303,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;4.3222,4.4217,0;-.3733,6.8017,0;3.6905,-.5761,0;2.7127,-.3666,0;.5008,1.5426,0;-1.2577,1.2604,0;3.3222,4.4228,0;.4935,6.303,0;7.123,-1.3115,0;6.1203,-2.4263,0;6.6651,.1163,0;3.0632,1.3797,0;.8126,2.6822,0;4.6489,-2.1122,0;5.1941,.4326,0;-.8024,3.5375,0;1.7979,3.5415,0;3.8178,2.6813,0;1.5653,3.985,0;-.8058,5.042,0;1.7967,5.046,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;4.3217,3.9217,0;4.3227,4.9217,0;4.8222,4.4212,0;-.6226,6.3683,0;-.8067,7.051,0;-.1239,7.2351,0;3.5857,-1.065,0;3.7952,-.0872,0;2.8174,.1223,0;2.6079,-.8555,0;
Duplicates	CHEMBL101880;CHEMBL317041
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101880.sdf