CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01148_p0 (1345)

Formula C₂₄H₂₅NO₄

MW 391.47

InChIKey SPIUTQOUKAMGCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.349

PSA 59.75

MR 117.705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.07682

PM7_Total_Energy_ev -4652.05053

PM7_Electronic_Energy_ev -40341.36638

PM7_Dipole_Debye 3.08571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 396.2

PM7_COSMO_Volue_cubic_ang 481.41

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 3.067508917032825

OPENEYE_Name 2-(1-piperidyl)ethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate

SMILES c1ccc(cc1)c2c(c(=O)c3cccc(c3o2)C(=O)OCCN4CCCCC4)C

Canonical_SMILES O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1

InChI 1/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3

InChI_3D 1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3

AuxInfo 1/0/N:22,1,17,2,3,18,19,4,5,6,7,8,20,21,23,24,15,9,10,11,14,13,12,16,25,26,27,29,28/E:(4,5)(6,7)(9,10)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9;s10;d13s14;s11;;s17;s17;s18;s19;s15;;s23;s20s21s23;d14;d16;s12s13;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-4.1391,10.3998,0;-5.0053,9.9,0;-3.2703,9.9046,0;-3.258,3.1265,0;-5.0026,8.8948,0;-3.2676,8.8994,0;-4.1233,3.629,0;-2.3872,3.6296,0;-4.1337,8.3894,0;-4.1276,4.629,0;-2.3816,4.6354,0;-3.2565,5.134,0;-4.129,6.6394,0;-4.9958,5.1282,0;-5.0003,6.1345,0;-.866,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8678,6.6318,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-5.8603,4.6255,0;-.866,6.5104,0;-3.2532,6.1381,0;0,5.0104,0;-4.1404,10.8998,0;-5.4386,10.1494,0;-2.8383,10.1564,0;-3.2586,2.6265,0;-5.4356,8.6449,0;-2.8331,8.6519,0;-4.5561,3.3786,0;-1.9549,3.3785,0;.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;-5.6191,7.0656,0;-6.1165,6.1981,0;-6.3016,6.8805,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates DB01148_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p0.sdf

Formula	C₂₄H₂₅NO₄
MW	391.47
InChIKey	SPIUTQOUKAMGCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.349
PSA	59.75
MR	117.705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.07682
PM7_Total_Energy_ev	-4652.05053
PM7_Electronic_Energy_ev	-40341.36638
PM7_Dipole_Debye	3.08571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	396.2
PM7_COSMO_Volue_cubic_ang	481.41
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	3.067508917032825
OPENEYE_Name	2-(1-piperidyl)ethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate
SMILES	c1ccc(cc1)c2c(c(=O)c3cccc(c3o2)C(=O)OCCN4CCCCC4)C
Canonical_SMILES	O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1
InChI	1/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
InChI_3D	1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
AuxInfo	1/0/N:22,1,17,2,3,18,19,4,5,6,7,8,20,21,23,24,15,9,10,11,14,13,12,16,25,26,27,29,28/E:(4,5)(6,7)(9,10)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9;s10;d13s14;s11;;s17;s17;s18;s19;s15;;s23;s20s21s23;d14;d16;s12s13;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-4.1391,10.3998,0;-5.0053,9.9,0;-3.2703,9.9046,0;-3.258,3.1265,0;-5.0026,8.8948,0;-3.2676,8.8994,0;-4.1233,3.629,0;-2.3872,3.6296,0;-4.1337,8.3894,0;-4.1276,4.629,0;-2.3816,4.6354,0;-3.2565,5.134,0;-4.129,6.6394,0;-4.9958,5.1282,0;-5.0003,6.1345,0;-.866,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8678,6.6318,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-5.8603,4.6255,0;-.866,6.5104,0;-3.2532,6.1381,0;0,5.0104,0;-4.1404,10.8998,0;-5.4386,10.1494,0;-2.8383,10.1564,0;-3.2586,2.6265,0;-5.4356,8.6449,0;-2.8331,8.6519,0;-4.5561,3.3786,0;-1.9549,3.3785,0;.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;-5.6191,7.0656,0;-6.1165,6.1981,0;-6.3016,6.8805,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	DB01148_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p0.sdf