CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101628_p0 (1737)

Formula C₂₁H₂₁NO₃

MW 335.4

InChIKey MXFKKVDCRWZPJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.8426

PSA 46.59

MR 101.818

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.198

PM7_Total_Energy_ev -3933.76548

PM7_Electronic_Energy_ev -29929.27998

PM7_Dipole_Debye 8.29039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 361.8

PM7_COSMO_Volue_cubic_ang 406.25

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.235778174400816

OPENEYE_Name 8-(diethylaminomethyl)-4-methyl-benzofuro[3,2-g]chromen-2-one

SMILES c1cc(cc2c1c3cc4c(cc3o2)oc(=O)cc4C)CN(CC)CC

Canonical_SMILES CCN(Cc1ccc2c(c1)oc1c2cc2c(c1)oc(=O)cc2C)CC

InChI 1/C21H21NO3/c1-4-22(5-2)12-14-6-7-15-17-10-16-13(3)8-21(23)25-19(16)11-20(17)24-18(15)9-14/h6-11H,4-5,12H2,1-3H3

InChI_3D 1S/C21H21NO3/c1-4-22(5-2)12-14-6-7-15-17-10-16-13(3)8-21(23)25-19(16)11-20(17)24-18(15)9-14/h6-11H,4-5,12H2,1-3H3

AuxInfo 1/0/N:17,18,16,20,21,2,1,13,4,3,5,19,14,9,6,8,7,10,12,11,15,22,23,24,25/E:(1,2)(4,5)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s6;s3;s2d4;s4d6;d5s7;s5d8;;s8d13;s13;s14;;;s9;s17;s18;s19s20s21;d15;s10s11;s12s15;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.0818,-1.5041,0;6.9528,-1.0022,0;2.6102,-1.5042,0;6.0808,.5048,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;6.9498,.007,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.0042,-1.0111,0;.8754,-1.5086,0;;.879,-2.5086,0;8.6723,3.0125,0;10.4139,.018,0;7.8142,.5098,0;8.6755,2.0125,0;9.5463,.5153,0;8.6787,1.0125,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;6.0814,-2.0041,0;7.3861,-1.2517,0;2.6108,-2.0042,0;6.0796,1.0048,0;2.6118,1.0047,0;-.4277,-1.263,0;.379,-2.5104,0;1.379,-2.5068,0;.8808,-3.0086,0;8.1723,3.0109,0;9.1723,3.0141,0;8.6707,3.5125,0;10.6625,.4518,0;10.1653,-.4158,0;10.8477,-.2306,0;7.5629,.942,0;8.0656,.0775,0;9.1755,2.0141,0;8.1755,2.0109,0;9.2977,.0815,0;9.7949,.9491,0;

Duplicates CHEMBL101628_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p0.sdf

Formula	C₂₁H₂₁NO₃
MW	335.4
InChIKey	MXFKKVDCRWZPJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.8426
PSA	46.59
MR	101.818
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.198
PM7_Total_Energy_ev	-3933.76548
PM7_Electronic_Energy_ev	-29929.27998
PM7_Dipole_Debye	8.29039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	361.8
PM7_COSMO_Volue_cubic_ang	406.25
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.235778174400816
OPENEYE_Name	8-(diethylaminomethyl)-4-methyl-benzofuro[3,2-g]chromen-2-one
SMILES	c1cc(cc2c1c3cc4c(cc3o2)oc(=O)cc4C)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccc2c(c1)oc1c2cc2c(c1)oc(=O)cc2C)CC
InChI	1/C21H21NO3/c1-4-22(5-2)12-14-6-7-15-17-10-16-13(3)8-21(23)25-19(16)11-20(17)24-18(15)9-14/h6-11H,4-5,12H2,1-3H3
InChI_3D	1S/C21H21NO3/c1-4-22(5-2)12-14-6-7-15-17-10-16-13(3)8-21(23)25-19(16)11-20(17)24-18(15)9-14/h6-11H,4-5,12H2,1-3H3
AuxInfo	1/0/N:17,18,16,20,21,2,1,13,4,3,5,19,14,9,6,8,7,10,12,11,15,22,23,24,25/E:(1,2)(4,5)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s6;s3;s2d4;s4d6;d5s7;s5d8;;s8d13;s13;s14;;;s9;s17;s18;s19s20s21;d15;s10s11;s12s15;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.0818,-1.5041,0;6.9528,-1.0022,0;2.6102,-1.5042,0;6.0808,.5048,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;6.9498,.007,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.0042,-1.0111,0;.8754,-1.5086,0;;.879,-2.5086,0;8.6723,3.0125,0;10.4139,.018,0;7.8142,.5098,0;8.6755,2.0125,0;9.5463,.5153,0;8.6787,1.0125,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;6.0814,-2.0041,0;7.3861,-1.2517,0;2.6108,-2.0042,0;6.0796,1.0048,0;2.6118,1.0047,0;-.4277,-1.263,0;.379,-2.5104,0;1.379,-2.5068,0;.8808,-3.0086,0;8.1723,3.0109,0;9.1723,3.0141,0;8.6707,3.5125,0;10.6625,.4518,0;10.1653,-.4158,0;10.8477,-.2306,0;7.5629,.942,0;8.0656,.0775,0;9.1755,2.0141,0;8.1755,2.0109,0;9.2977,.0815,0;9.7949,.9491,0;
Duplicates	CHEMBL101628_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p0.sdf