CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07639_s0_p0 (7121)

Formula C₂₆H₃₁N₃O₃

MW 433.55

InChIKey LOYXUXZQQVEADT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 5.1153

PSA 99.6

MR 129.811

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.86753

PM7_Total_Energy_ev -5055.73495

PM7_Electronic_Energy_ev -45946.01172

PM7_Dipole_Debye 3.98413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 465.88

PM7_COSMO_Volue_cubic_ang 546.95

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 2.889574122195462

OPENEYE_Name ethyl (2~{S})-3-[7-(diaminomethyl)-2-naphthyl]-2-[4-[(3~{S})-pyrrolidin-3-yl]oxyphenyl]propanoate

SMILES c1cc(cc2c1ccc(c2)C(N)N)CC(c3ccc(cc3)OC4CCNC4)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@H](c1ccc(cc1)O[C@@H]1CNCC1)Cc1ccc2c(c1)cc(cc2)C(N)N

InChI 1/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3

InChI_3D 1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1

AuxInfo 1/0/N:22,24,3,1,2,4,5,6,7,8,18,19,9,23,10,20,14,11,13,15,12,16,21,25,26,17,28,29,27,30,32,31/E:(7,8)(9,10)(27,28)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1s2;s9s10d11;s5d6;s3d9;s4d10;s7d8;;;s18;;s18s20;;s14;s22;s13s17s23;s15;s19s20;s26;s26;d17;s16s21;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s29;/rC:7.0426,-4.493,0;8.2107,-3.2089,0;6.0905,-4.8006,0;8.4256,-2.2273,0;1.9265,-2.8674,0;3.5775,-2.3339,0;1.6174,-1.9109,0;3.2684,-1.3774,0;5.554,-3.1404,0;6.7204,-1.8583,0;7.2587,-3.5149,0;6.5134,-2.8396,0;2.905,-3.074,0;5.3462,-4.1243,0;7.6804,-1.552,0;2.2868,-1.161,0;3.7506,-5.6908,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6952,-8.336,0;4.3946,-4.4318,0;3.3877,-7.3844,0;3.4431,-4.7393,0;8.0515,.1582,0;.5008,1.5426,0;9.0287,-.0538,0;8.2635,1.1355,0;4.7284,-5.9003,0;1.9793,-.2095,0;3.0802,-6.4329,0;7.4125,-4.8293,0;8.5808,-3.5452,0;5.9851,-5.2893,0;8.9018,-2.075,0;1.5919,-3.2389,0;4.0662,-2.4393,0;1.1282,-1.8076,0;3.6046,-1.0074,0;5.1839,-2.8042,0;6.3494,-1.5231,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.2194,-8.4897,0;4.171,-8.1822,0;3.8489,-8.8118,0;4.5484,-4.9075,0;4.2409,-3.956,0;3.8635,-7.2307,0;2.9119,-7.5382,0;2.9673,-4.893,0;7.5628,.2642,0;.5,2.0426,0;9.3648,.3163,0;9.1812,-.53,0;7.8934,1.4716,0;8.7397,1.288,0;

Duplicates DB07639_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p0.sdf

Formula	C₂₆H₃₁N₃O₃
MW	433.55
InChIKey	LOYXUXZQQVEADT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	5.1153
PSA	99.6
MR	129.811
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.86753
PM7_Total_Energy_ev	-5055.73495
PM7_Electronic_Energy_ev	-45946.01172
PM7_Dipole_Debye	3.98413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	465.88
PM7_COSMO_Volue_cubic_ang	546.95
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	2.889574122195462
OPENEYE_Name	ethyl (2~{S})-3-[7-(diaminomethyl)-2-naphthyl]-2-[4-[(3~{S})-pyrrolidin-3-yl]oxyphenyl]propanoate
SMILES	c1cc(cc2c1ccc(c2)C(N)N)CC(c3ccc(cc3)OC4CCNC4)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H](c1ccc(cc1)O[C@@H]1CNCC1)Cc1ccc2c(c1)cc(cc2)C(N)N
InChI	1/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3
InChI_3D	1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1
AuxInfo	1/0/N:22,24,3,1,2,4,5,6,7,8,18,19,9,23,10,20,14,11,13,15,12,16,21,25,26,17,28,29,27,30,32,31/E:(7,8)(9,10)(27,28)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1s2;s9s10d11;s5d6;s3d9;s4d10;s7d8;;;s18;;s18s20;;s14;s22;s13s17s23;s15;s19s20;s26;s26;d17;s16s21;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s29;/rC:7.0426,-4.493,0;8.2107,-3.2089,0;6.0905,-4.8006,0;8.4256,-2.2273,0;1.9265,-2.8674,0;3.5775,-2.3339,0;1.6174,-1.9109,0;3.2684,-1.3774,0;5.554,-3.1404,0;6.7204,-1.8583,0;7.2587,-3.5149,0;6.5134,-2.8396,0;2.905,-3.074,0;5.3462,-4.1243,0;7.6804,-1.552,0;2.2868,-1.161,0;3.7506,-5.6908,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6952,-8.336,0;4.3946,-4.4318,0;3.3877,-7.3844,0;3.4431,-4.7393,0;8.0515,.1582,0;.5008,1.5426,0;9.0287,-.0538,0;8.2635,1.1355,0;4.7284,-5.9003,0;1.9793,-.2095,0;3.0802,-6.4329,0;7.4125,-4.8293,0;8.5808,-3.5452,0;5.9851,-5.2893,0;8.9018,-2.075,0;1.5919,-3.2389,0;4.0662,-2.4393,0;1.1282,-1.8076,0;3.6046,-1.0074,0;5.1839,-2.8042,0;6.3494,-1.5231,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.2194,-8.4897,0;4.171,-8.1822,0;3.8489,-8.8118,0;4.5484,-4.9075,0;4.2409,-3.956,0;3.8635,-7.2307,0;2.9119,-7.5382,0;2.9673,-4.893,0;7.5628,.2642,0;.5,2.0426,0;9.3648,.3163,0;9.1812,-.53,0;7.8934,1.4716,0;8.7397,1.288,0;
Duplicates	DB07639_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p0.sdf