CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13579_p0 (11342)

Formula C₂₀H₂₁NO₃

MW 323.39

InChIKey PYSOHOOUXFWCFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

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 3.56

logP 3.8786

PSA 42.68

MR 100.18

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.72393

PM7_Total_Energy_ev -3811.25995

PM7_Electronic_Energy_ev -30372.39315

PM7_Dipole_Debye 4.14961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 332.87

PM7_COSMO_Volue_cubic_ang 387.45

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.687293884339816

OPENEYE_Name 3-methoxy-4-(1-piperidylmethyl)xanthen-9-one

SMILES c1ccc2c(c1)c(=O)c3ccc(c(c3o2)CN4CCCCC4)OC

Canonical_SMILES COc1ccc2c(c1CN1CCCCC1)oc1c(c2=O)cccc1

InChI 1/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3

InChI_3D 1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3

AuxInfo 1/0/N:19,14,1,2,15,16,3,5,4,6,17,18,20,7,8,9,12,10,13,11,21,22,24,23/E:(5,6)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;d8s9;s6d9;s7s8;;s14;s14;s15;s16;;s9;s17s18s20;d13;s10s11;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;/rC:4.3438,6.2627,0;4.3427,5.257,0;3.4764,6.7715,0;.0028,6.7766,0;3.4743,4.7603,0;-.8716,6.2709,0;2.608,6.2645,0;.8703,6.2685,0;0,4.7604,0;2.6056,5.2588,0;.8689,5.2604,0;-.8731,5.2628,0;1.7431,6.7721,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7391,3.7628,0;0,3.0104,0;0,2.0104,0;1.7468,7.7721,0;1.7384,4.7608,0;-1.7391,4.7628,0;4.7778,6.511,0;4.7751,5.0059,0;3.4769,7.2715,0;.0042,7.2766,0;3.4739,4.2603,0;-1.3046,6.5211,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.2391,3.7628,0;-2.2391,3.7628,0;-1.7391,3.2628,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB13579_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p0.sdf

Formula	C₂₀H₂₁NO₃
MW	323.39
InChIKey	PYSOHOOUXFWCFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
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	3.56
logP	3.8786
PSA	42.68
MR	100.18
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.72393
PM7_Total_Energy_ev	-3811.25995
PM7_Electronic_Energy_ev	-30372.39315
PM7_Dipole_Debye	4.14961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	332.87
PM7_COSMO_Volue_cubic_ang	387.45
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.687293884339816
OPENEYE_Name	3-methoxy-4-(1-piperidylmethyl)xanthen-9-one
SMILES	c1ccc2c(c1)c(=O)c3ccc(c(c3o2)CN4CCCCC4)OC
Canonical_SMILES	COc1ccc2c(c1CN1CCCCC1)oc1c(c2=O)cccc1
InChI	1/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3
InChI_3D	1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3
AuxInfo	1/0/N:19,14,1,2,15,16,3,5,4,6,17,18,20,7,8,9,12,10,13,11,21,22,24,23/E:(5,6)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;d8s9;s6d9;s7s8;;s14;s14;s15;s16;;s9;s17s18s20;d13;s10s11;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;/rC:4.3438,6.2627,0;4.3427,5.257,0;3.4764,6.7715,0;.0028,6.7766,0;3.4743,4.7603,0;-.8716,6.2709,0;2.608,6.2645,0;.8703,6.2685,0;0,4.7604,0;2.6056,5.2588,0;.8689,5.2604,0;-.8731,5.2628,0;1.7431,6.7721,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7391,3.7628,0;0,3.0104,0;0,2.0104,0;1.7468,7.7721,0;1.7384,4.7608,0;-1.7391,4.7628,0;4.7778,6.511,0;4.7751,5.0059,0;3.4769,7.2715,0;.0042,7.2766,0;3.4739,4.2603,0;-1.3046,6.5211,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.2391,3.7628,0;-2.2391,3.7628,0;-1.7391,3.2628,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB13579_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p0.sdf