CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13588_s0_p0 (11354)

Formula C₂₄H₃₃NO₃

MW 383.53

InChIKey KBAFPSLPKGSANY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.4526

PSA 38.77

MR 114.557

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.93947

PM7_Total_Energy_ev -4465.54364

PM7_Electronic_Energy_ev -39501.08623

PM7_Dipole_Debye 1.49866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 436.58

PM7_COSMO_Volue_cubic_ang 506.53

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 2.7284776587653696

OPENEYE_Name 2-(diethylamino)ethyl (2~{S})-2-(1-naphthylmethyl)-3-[(2~{S})-tetrahydrofuran-2-yl]propanoate

SMILES c1ccc2c(c1)cccc2CC(C(=O)OCCN(CC)CC)CC3CCCO3

Canonical_SMILES CCN(CCOC(=O)[C@@H](Cc1cccc2c1cccc2)C[C@@H]1CCCO1)CC

InChI 1/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3

InChI_3D 1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3/t21-,22-/m0/s1

AuxInfo 1/0/N:16,17,20,21,1,2,3,12,4,6,7,13,5,22,14,23,18,19,8,10,24,15,9,11,25,26,27,28/E:(1,2)(3,4)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s12;s12;s13;;;s10;s15;s16;s17;;s22;s11s18s19;s20s21s22;d11;s14s15;s11s23;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:6.7016,5.0608,0;6.1955,4.1917,0;3.6977,6.8076,0;6.2021,5.9278,0;5.19,4.1897,0;4.7026,6.8023,0;3.1928,5.9378,0;5.2005,5.935,0;4.6955,5.0653,0;3.6927,5.0629,0;1.8253,3.8328,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7679,8.3356,0;-2.5032,5.3374,0;3.1918,4.1974,0;2.1899,2.4664,0;-.769,7.3356,0;-1.6366,5.8365,0;.0954,5.8347,0;.9609,5.3337,0;2.6908,3.3319,0;-.7701,6.3356,0;.9588,3.3337,0;.5008,1.5426,0;1.8264,4.8328,0;7.2016,5.0597,0;6.4451,3.7585,0;3.4494,7.2415,0;6.4539,6.3598,0;4.9383,3.7576,0;4.9542,7.2343,0;2.6928,5.9396,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.2679,8.3351,0;-1.2679,8.3361,0;-.7674,8.8356,0;-2.2536,4.9042,0;-2.7527,5.7707,0;-2.9365,5.0879,0;3.6245,3.9469,0;2.759,4.4479,0;1.7572,2.7169,0;2.6227,2.216,0;-1.269,7.3361,0;-.269,7.3351,0;-1.8862,6.2698,0;-1.3871,5.4032,0;.3459,6.2674,0;-.155,5.4019,0;.7105,4.901,0;1.2114,5.7665,0;3.1236,3.0814,0;

Duplicates DB13588_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p0.sdf

Formula	C₂₄H₃₃NO₃
MW	383.53
InChIKey	KBAFPSLPKGSANY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.4526
PSA	38.77
MR	114.557
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.93947
PM7_Total_Energy_ev	-4465.54364
PM7_Electronic_Energy_ev	-39501.08623
PM7_Dipole_Debye	1.49866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	436.58
PM7_COSMO_Volue_cubic_ang	506.53
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	2.7284776587653696
OPENEYE_Name	2-(diethylamino)ethyl (2~{S})-2-(1-naphthylmethyl)-3-[(2~{S})-tetrahydrofuran-2-yl]propanoate
SMILES	c1ccc2c(c1)cccc2CC(C(=O)OCCN(CC)CC)CC3CCCO3
Canonical_SMILES	CCN(CCOC(=O)[C@@H](Cc1cccc2c1cccc2)C[C@@H]1CCCO1)CC
InChI	1/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3
InChI_3D	1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3/t21-,22-/m0/s1
AuxInfo	1/0/N:16,17,20,21,1,2,3,12,4,6,7,13,5,22,14,23,18,19,8,10,24,15,9,11,25,26,27,28/E:(1,2)(3,4)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s12;s12;s13;;;s10;s15;s16;s17;;s22;s11s18s19;s20s21s22;d11;s14s15;s11s23;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:6.7016,5.0608,0;6.1955,4.1917,0;3.6977,6.8076,0;6.2021,5.9278,0;5.19,4.1897,0;4.7026,6.8023,0;3.1928,5.9378,0;5.2005,5.935,0;4.6955,5.0653,0;3.6927,5.0629,0;1.8253,3.8328,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7679,8.3356,0;-2.5032,5.3374,0;3.1918,4.1974,0;2.1899,2.4664,0;-.769,7.3356,0;-1.6366,5.8365,0;.0954,5.8347,0;.9609,5.3337,0;2.6908,3.3319,0;-.7701,6.3356,0;.9588,3.3337,0;.5008,1.5426,0;1.8264,4.8328,0;7.2016,5.0597,0;6.4451,3.7585,0;3.4494,7.2415,0;6.4539,6.3598,0;4.9383,3.7576,0;4.9542,7.2343,0;2.6928,5.9396,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.2679,8.3351,0;-1.2679,8.3361,0;-.7674,8.8356,0;-2.2536,4.9042,0;-2.7527,5.7707,0;-2.9365,5.0879,0;3.6245,3.9469,0;2.759,4.4479,0;1.7572,2.7169,0;2.6227,2.216,0;-1.269,7.3361,0;-.269,7.3351,0;-1.8862,6.2698,0;-1.3871,5.4032,0;.3459,6.2674,0;-.155,5.4019,0;.7105,4.901,0;1.2114,5.7665,0;3.1236,3.0814,0;
Duplicates	DB13588_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p0.sdf