CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07639_s0_p7 (7122)

Formula C₂₆H₃₃N₃O₃

MW 435.57

InChIKey LOYXUXZQQVEADT-ALNGUXRCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.9124

PSA 105.8

MR 132.031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 267.48196

PM7_Total_Energy_ev -5068.51758

PM7_Electronic_Energy_ev -45728.67986

PM7_Dipole_Debye 16.68816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.163

PM7_LUMO_Energy_ev -5.503

PM7_COSMO_Area_square_ang 475.29

PM7_COSMO_Volue_cubic_ang 547.09

PM7_Electron_Affinity_ev 5.503

PM7_Ionization_Energy_ev 13.163

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -9.333

PM7_Electronigativity_ev 9.333

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 11.3713954308094

OPENEYE_Name [(~{R})-amino-[7-[(2~{S})-3-ethoxy-3-oxo-2-[4-[(3~{S})-pyrrolidin-1-ium-3-yl]oxyphenyl]propyl]-2-naphthyl]methyl]ammonium

SMILES c1cc(cc2c1ccc(c2)C(N)[NH3+])CC(c3ccc(cc3)OC4CC[NH2+]C4)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@H](c1ccc(cc1)O[C@@H]1C[NH2+]CC1)Cc1ccc2c(c1)cc(cc2)[C@@H]([NH3+])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/p+2/fC26H33N3O3/h27,29H/q+2

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/p+2/t23-,24-/m0/s1

AuxInfo 1/1/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)/F:22,24,3,1,2,4,5,6,7,8,18,19,9,23,10,20,14,11,13,15,12,16,21,25,26,17,29,28,27,30,32,31/E:(7,8)(9,10)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s29;/rC:6.506,-2.8326,0;8.2047,-3.1903,0;5.554,-3.1403,0;8.9533,-3.8605,0;1.9265,-2.8674,0;3.5775,-2.3339,0;1.6174,-1.9109,0;3.2684,-1.3774,0;6.0904,-4.8005,0;7.7865,-5.1576,0;7.2536,-3.4993,0;7.0445,-4.483,0;2.905,-3.074,0;5.3462,-4.1243,0;8.7442,-4.8443,0;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;10.0459,-6.0139,0;.5008,1.5426,0;10.7143,-5.2701,0;10.7898,-6.6823,0;4.7284,-5.9003,0;1.9793,-.2095,0;3.0802,-6.4329,0;6.6092,-2.3434,0;8.308,-2.701,0;5.1825,-2.8057,0;9.4287,-3.7054,0;1.5919,-3.2389,0;4.0662,-2.4393,0;1.1282,-1.8076,0;3.6046,-1.0074,0;5.9871,-5.2897,0;7.6819,-5.6465,0;.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;4.2409,-3.956,0;4.5484,-4.9075,0;3.8635,-7.2307,0;2.9119,-7.5382,0;2.9673,-4.893,0;9.7117,-6.3858,0;.1654,1.9134,0;11.2035,-5.3736,0;10.5593,-4.7947,0;10.4556,-7.0542,0;11.1239,-6.3104,0;.835,1.9145,0;11.1617,-7.0165,0;

Duplicates DB07639_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p7.sdf

Formula	C₂₆H₃₃N₃O₃
MW	435.57
InChIKey	LOYXUXZQQVEADT-ALNGUXRCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.9124
PSA	105.8
MR	132.031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	267.48196
PM7_Total_Energy_ev	-5068.51758
PM7_Electronic_Energy_ev	-45728.67986
PM7_Dipole_Debye	16.68816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.163
PM7_LUMO_Energy_ev	-5.503
PM7_COSMO_Area_square_ang	475.29
PM7_COSMO_Volue_cubic_ang	547.09
PM7_Electron_Affinity_ev	5.503
PM7_Ionization_Energy_ev	13.163
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-9.333
PM7_Electronigativity_ev	9.333
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	11.3713954308094
OPENEYE_Name	[(~{R})-amino-[7-[(2~{S})-3-ethoxy-3-oxo-2-[4-[(3~{S})-pyrrolidin-1-ium-3-yl]oxyphenyl]propyl]-2-naphthyl]methyl]ammonium
SMILES	c1cc(cc2c1ccc(c2)C(N)[NH3+])CC(c3ccc(cc3)OC4CC[NH2+]C4)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H](c1ccc(cc1)O[C@@H]1C[NH2+]CC1)Cc1ccc2c(c1)cc(cc2)[C@@H]([NH3+])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/p+2/fC26H33N3O3/h27,29H/q+2
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/p+2/t23-,24-/m0/s1
AuxInfo	1/1/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)/F:22,24,3,1,2,4,5,6,7,8,18,19,9,23,10,20,14,11,13,15,12,16,21,25,26,17,29,28,27,30,32,31/E:(7,8)(9,10)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s29;/rC:6.506,-2.8326,0;8.2047,-3.1903,0;5.554,-3.1403,0;8.9533,-3.8605,0;1.9265,-2.8674,0;3.5775,-2.3339,0;1.6174,-1.9109,0;3.2684,-1.3774,0;6.0904,-4.8005,0;7.7865,-5.1576,0;7.2536,-3.4993,0;7.0445,-4.483,0;2.905,-3.074,0;5.3462,-4.1243,0;8.7442,-4.8443,0;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;10.0459,-6.0139,0;.5008,1.5426,0;10.7143,-5.2701,0;10.7898,-6.6823,0;4.7284,-5.9003,0;1.9793,-.2095,0;3.0802,-6.4329,0;6.6092,-2.3434,0;8.308,-2.701,0;5.1825,-2.8057,0;9.4287,-3.7054,0;1.5919,-3.2389,0;4.0662,-2.4393,0;1.1282,-1.8076,0;3.6046,-1.0074,0;5.9871,-5.2897,0;7.6819,-5.6465,0;.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;4.2409,-3.956,0;4.5484,-4.9075,0;3.8635,-7.2307,0;2.9119,-7.5382,0;2.9673,-4.893,0;9.7117,-6.3858,0;.1654,1.9134,0;11.2035,-5.3736,0;10.5593,-4.7947,0;10.4556,-7.0542,0;11.1239,-6.3104,0;.835,1.9145,0;11.1617,-7.0165,0;
Duplicates	DB07639_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07639_s0_p7.sdf