CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101578 (1673)

Formula C₂₇H₂₉NO₂

MW 399.53

InChIKey YFWLBEXEHYARAB-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 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 6.2674

PSA 29.54

MR 125.978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.78729

PM7_Total_Energy_ev -4484.34203

PM7_Electronic_Energy_ev -38634.51089

PM7_Dipole_Debye 3.62367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 447.69

PM7_COSMO_Volue_cubic_ang 512.56

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 2.188611355735805

OPENEYE_Name (3~{R},5~{R})-5-(4-methoxyphenyl)-1-phenyl-3-(4-phenylbutyl)pyrrolidin-2-one

SMILES c1ccc(cc1)CCCCC2C(=O)N(C(C2)c3ccc(cc3)OC)c4ccccc4

Canonical_SMILES COc1ccc(cc1)[C@H]1C[C@H](C(=O)N1c1ccccc1)CCCCc1ccccc1

InChI 1/C27H29NO2/c1-30-25-18-16-22(17-19-25)26-20-23(13-9-8-12-21-10-4-2-5-11-21)27(29)28(26)24-14-6-3-7-15-24/h2-7,10-11,14-19,23,26H,8-9,12-13,20H2,1H3

InChI_3D 1S/C27H29NO2/c1-30-25-18-16-22(17-19-25)26-20-23(13-9-8-12-21-10-4-2-5-11-21)27(29)28(26)24-14-6-3-7-15-24/h2-7,10-11,14-19,23,26H,8-9,12-13,20H2,1H3/t23-,26-/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,26,27,9,10,24,25,11,12,7,8,13,14,20,16,15,22,17,18,21,19,28,29,30/E:(4,5)(6,7)(10,11)(14,15)(16,17)(18,19)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;;s15s20;s19s20;;s16;s22;s24;s25s26;s17s19s21;d19;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-8.5951,-1.6002,0;-.5053,4.553,0;-8.2872,-.6488,0;-7.9294,-2.3465,0;.363,4.0568,0;-1.372,4.0542,0;2.0092,-.7578,0;2.7176,.826,0;-7.3036,-.4415,0;-6.9458,-2.1392,0;.3645,3.0516,0;-1.3705,3.049,0;2.9268,-1.1682,0;3.6352,.4155,0;1.9093,.2372,0;-6.6279,-1.1857,0;-.5022,2.5426,0;3.7444,-.5837,0;-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;4.7601,-1.9867,0;-5.6494,-.9795,0;-2.7139,-.3609,0;-4.6709,-.7733,0;-3.6924,-.5671,0;-.5007,1.5426,0;-2.2592,1.2604,0;4.6573,-.992,0;-9.0844,-1.7033,0;-.5061,5.053,0;-8.6217,-.2771,0;-8.0855,-2.8215,0;.7952,4.3081,0;-1.8051,4.3041,0;1.6037,-1.0504,0;2.6655,1.3233,0;-7.1497,.0342,0;-6.613,-2.5123,0;.7986,2.8036,0;-1.8039,2.7996,0;2.9767,-1.6657,0;4.0394,.7099,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;-.9497,-.4973,0;4.2627,-2.0381,0;5.2574,-1.9353,0;4.8115,-2.484,0;-5.7525,-.4902,0;-5.5463,-1.4687,0;-2.6108,-.8501,0;-2.817,.1284,0;-4.774,-.284,0;-4.5678,-1.2625,0;-3.5893,-1.0563,0;-3.7955,-.0778,0;

Duplicates CHEMBL101578;CHEMBL322432

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101578.sdf

Formula	C₂₇H₂₉NO₂
MW	399.53
InChIKey	YFWLBEXEHYARAB-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	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	6.2674
PSA	29.54
MR	125.978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.78729
PM7_Total_Energy_ev	-4484.34203
PM7_Electronic_Energy_ev	-38634.51089
PM7_Dipole_Debye	3.62367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	447.69
PM7_COSMO_Volue_cubic_ang	512.56
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	2.188611355735805
OPENEYE_Name	(3~{R},5~{R})-5-(4-methoxyphenyl)-1-phenyl-3-(4-phenylbutyl)pyrrolidin-2-one
SMILES	c1ccc(cc1)CCCCC2C(=O)N(C(C2)c3ccc(cc3)OC)c4ccccc4
Canonical_SMILES	COc1ccc(cc1)[C@H]1C[C@H](C(=O)N1c1ccccc1)CCCCc1ccccc1
InChI	1/C27H29NO2/c1-30-25-18-16-22(17-19-25)26-20-23(13-9-8-12-21-10-4-2-5-11-21)27(29)28(26)24-14-6-3-7-15-24/h2-7,10-11,14-19,23,26H,8-9,12-13,20H2,1H3
InChI_3D	1S/C27H29NO2/c1-30-25-18-16-22(17-19-25)26-20-23(13-9-8-12-21-10-4-2-5-11-21)27(29)28(26)24-14-6-3-7-15-24/h2-7,10-11,14-19,23,26H,8-9,12-13,20H2,1H3/t23-,26-/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,26,27,9,10,24,25,11,12,7,8,13,14,20,16,15,22,17,18,21,19,28,29,30/E:(4,5)(6,7)(10,11)(14,15)(16,17)(18,19)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;;s15s20;s19s20;;s16;s22;s24;s25s26;s17s19s21;d19;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-8.5951,-1.6002,0;-.5053,4.553,0;-8.2872,-.6488,0;-7.9294,-2.3465,0;.363,4.0568,0;-1.372,4.0542,0;2.0092,-.7578,0;2.7176,.826,0;-7.3036,-.4415,0;-6.9458,-2.1392,0;.3645,3.0516,0;-1.3705,3.049,0;2.9268,-1.1682,0;3.6352,.4155,0;1.9093,.2372,0;-6.6279,-1.1857,0;-.5022,2.5426,0;3.7444,-.5837,0;-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;4.7601,-1.9867,0;-5.6494,-.9795,0;-2.7139,-.3609,0;-4.6709,-.7733,0;-3.6924,-.5671,0;-.5007,1.5426,0;-2.2592,1.2604,0;4.6573,-.992,0;-9.0844,-1.7033,0;-.5061,5.053,0;-8.6217,-.2771,0;-8.0855,-2.8215,0;.7952,4.3081,0;-1.8051,4.3041,0;1.6037,-1.0504,0;2.6655,1.3233,0;-7.1497,.0342,0;-6.613,-2.5123,0;.7986,2.8036,0;-1.8039,2.7996,0;2.9767,-1.6657,0;4.0394,.7099,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;-.9497,-.4973,0;4.2627,-2.0381,0;5.2574,-1.9353,0;4.8115,-2.484,0;-5.7525,-.4902,0;-5.5463,-1.4687,0;-2.6108,-.8501,0;-2.817,.1284,0;-4.774,-.284,0;-4.5678,-1.2625,0;-3.5893,-1.0563,0;-3.7955,-.0778,0;
Duplicates	CHEMBL101578;CHEMBL322432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101578.sdf