CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100567 (588)

Formula C₂₁H₂₁NO₃

MW 335.4

InChIKey XHYIEQLPFFXJLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.46

logP 4.3887

PSA 40.46

MR 98.1955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.18367

PM7_Total_Energy_ev -3933.98156

PM7_Electronic_Energy_ev -30386.0713

PM7_Dipole_Debye 4.72352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 369.45

PM7_COSMO_Volue_cubic_ang 424.88

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.4605

PM7_Electronigativity_ev 4.4605

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.407266817906836

OPENEYE_Name ethyl 1-benzyl-4-(4-methoxyphenyl)pyrrole-3-carboxylate

SMILES c1ccc(cc1)Cn2cc(c(c2)C(=O)OCC)c3ccc(cc3)OC

Canonical_SMILES CCOC(=O)c1cn(cc1c1ccc(cc1)OC)Cc1ccccc1

InChI 1/C21H21NO3/c1-3-25-21(23)20-15-22(13-16-7-5-4-6-8-16)14-19(20)17-9-11-18(24-2)12-10-17/h4-12,14-15H,3,13H2,1-2H3

InChI_3D 1S/C21H21NO3/c1-3-25-21(23)20-15-22(13-16-7-5-4-6-8-16)14-19(20)17-9-11-18(24-2)12-10-17/h4-12,14-15H,3,13H2,1-2H3

AuxInfo 1/0/N:18,19,21,1,2,3,6,7,4,5,8,9,20,10,11,15,12,16,13,14,17,22,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s12;d11s13;d6s7;s8d9;s14;;;s15;s18;s10s11s20;d17;s16s19;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;1.3645,4.0516,0;-.3705,4.049,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;.4977,3.5426,0;-2.2143,-3.0393,0;1.5883,-.8097,0;2.3541,-3.3422,0;-2.3976,-4.7616,0;.4993,2.5426,0;1.7673,-2.5325,0;.5008,1.5426,0;2.583,-.7064,0;-2.8031,-3.8476,0;1.1805,-1.7228,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;-.125,-2.3796,0;-2.2267,-.8484,0;1.7986,3.8036,0;-.8039,3.7996,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;1.789,1.1056,0;1.9492,-3.6356,0;2.759,-3.0488,0;2.6475,-3.7471,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;.9993,2.5434,0;-.0007,2.5418,0;2.1721,-2.2391,0;1.3624,-2.8259,0;

Duplicates CHEMBL100567

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100567.sdf

Formula	C₂₁H₂₁NO₃
MW	335.4
InChIKey	XHYIEQLPFFXJLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.46
logP	4.3887
PSA	40.46
MR	98.1955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.18367
PM7_Total_Energy_ev	-3933.98156
PM7_Electronic_Energy_ev	-30386.0713
PM7_Dipole_Debye	4.72352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	369.45
PM7_COSMO_Volue_cubic_ang	424.88
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.4605
PM7_Electronigativity_ev	4.4605
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.407266817906836
OPENEYE_Name	ethyl 1-benzyl-4-(4-methoxyphenyl)pyrrole-3-carboxylate
SMILES	c1ccc(cc1)Cn2cc(c(c2)C(=O)OCC)c3ccc(cc3)OC
Canonical_SMILES	CCOC(=O)c1cn(cc1c1ccc(cc1)OC)Cc1ccccc1
InChI	1/C21H21NO3/c1-3-25-21(23)20-15-22(13-16-7-5-4-6-8-16)14-19(20)17-9-11-18(24-2)12-10-17/h4-12,14-15H,3,13H2,1-2H3
InChI_3D	1S/C21H21NO3/c1-3-25-21(23)20-15-22(13-16-7-5-4-6-8-16)14-19(20)17-9-11-18(24-2)12-10-17/h4-12,14-15H,3,13H2,1-2H3
AuxInfo	1/0/N:18,19,21,1,2,3,6,7,4,5,8,9,20,10,11,15,12,16,13,14,17,22,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s12;d11s13;d6s7;s8d9;s14;;;s15;s18;s10s11s20;d17;s16s19;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;1.3645,4.0516,0;-.3705,4.049,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;.4977,3.5426,0;-2.2143,-3.0393,0;1.5883,-.8097,0;2.3541,-3.3422,0;-2.3976,-4.7616,0;.4993,2.5426,0;1.7673,-2.5325,0;.5008,1.5426,0;2.583,-.7064,0;-2.8031,-3.8476,0;1.1805,-1.7228,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;-.125,-2.3796,0;-2.2267,-.8484,0;1.7986,3.8036,0;-.8039,3.7996,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;1.789,1.1056,0;1.9492,-3.6356,0;2.759,-3.0488,0;2.6475,-3.7471,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;.9993,2.5434,0;-.0007,2.5418,0;2.1721,-2.2391,0;1.3624,-2.8259,0;
Duplicates	CHEMBL100567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100567.sdf