CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06865_s0_p7 (6185)

Formula C₂₂H₂₆N₂O₄

MW 382.46

InChIKey ZSRRBAKATXAISL-JGGWPSDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 4.2712

PSA 129.8

MR 110.369

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.27175

PM7_Total_Energy_ev -4606.71891

PM7_Electronic_Energy_ev -38608.37424

PM7_Dipole_Debye 14.7505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 392.11

PM7_COSMO_Volue_cubic_ang 464.48

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 2.688557638446849

OPENEYE_Name (2~{R})-7-amino-7-azaniumylidene-2-[(1~{S},2~{S})-2-hydroxy-6-(4-hydroxyphenyl)indan-1-yl]heptanoate

SMILES c1cc2c(cc1c3ccc(cc3)O)C(C(C2)O)C(C(=O)[O-])CCCCC(=[NH2+])N

Canonical_SMILES O[C@H]1Cc2c([C@@H]1[C@H](C(=O)O)CCCCC(=[NH2])N)cc(cc2)c1ccc(cc1)O

InChI 1/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/f/h23-24H2

InChI_3D 1S/C22H27N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12,23-24H2,(H,27,28)/t17-,19+,21+/m1/s1

AuxInfo 1/1/N:20,19,21,18,1,4,2,3,5,6,7,15,8,9,10,12,22,11,17,13,16,14,23,24,26,28,25,27/E:(7,8)(9,10)(23,24)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s7d10;s5d6;;;s10;s11;s15s16;s13;s18;s19;s20;s14s16s21;d13;s13;d14;s12;s14;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s26;s28;s23;/rC:;-.861,-2.507,0;-1.7306,-1.0057,0;.868,.5079,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;.868,-1.5037,0;-.8653,-1.507,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.605,-2.5147,0;8.5393,-4.6936,0;3.7093,-3.0595,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.6733,-4.1936,0;6.8073,-3.6935,0;5.9413,-3.1935,0;5.0753,-2.6935,0;4.2093,-2.1935,0;8.5393,-5.6936,0;9.4054,-4.1936,0;2.7093,-3.0594,0;-3.4703,-3.0159,0;4.2092,-3.9255,0;4.5862,.6675,0;-.4337,.2487,0;-.4273,-2.7558,0;-1.7306,-.5057,0;.868,1.0079,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;7.4233,-4.6266,0;7.9234,-3.7606,0;6.5573,-4.1266,0;7.0573,-3.2605,0;5.6913,-3.6265,0;6.1913,-2.7605,0;4.8253,-3.1265,0;5.3253,-2.2605,0;4.4593,-1.7605,0;8.9723,-5.9436,0;9.4054,-3.6936,0;9.8384,-4.4437,0;-3.4696,-3.5159,0;5.0617,.513,0;8.1063,-5.9436,0;

Duplicates DB06865_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06865_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06865_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06865_s0_p7.sdf

Formula	C₂₂H₂₆N₂O₄
MW	382.46
InChIKey	ZSRRBAKATXAISL-JGGWPSDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	4.2712
PSA	129.8
MR	110.369
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.27175
PM7_Total_Energy_ev	-4606.71891
PM7_Electronic_Energy_ev	-38608.37424
PM7_Dipole_Debye	14.7505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	392.11
PM7_COSMO_Volue_cubic_ang	464.48
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	2.688557638446849
OPENEYE_Name	(2~{R})-7-amino-7-azaniumylidene-2-[(1~{S},2~{S})-2-hydroxy-6-(4-hydroxyphenyl)indan-1-yl]heptanoate
SMILES	c1cc2c(cc1c3ccc(cc3)O)C(C(C2)O)C(C(=O)[O-])CCCCC(=[NH2+])N
Canonical_SMILES	O[C@H]1Cc2c([C@@H]1[C@H](C(=O)O)CCCCC(=[NH2])N)cc(cc2)c1ccc(cc1)O
InChI	1/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/f/h23-24H2
InChI_3D	1S/C22H27N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12,23-24H2,(H,27,28)/t17-,19+,21+/m1/s1
AuxInfo	1/1/N:20,19,21,18,1,4,2,3,5,6,7,15,8,9,10,12,22,11,17,13,16,14,23,24,26,28,25,27/E:(7,8)(9,10)(23,24)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s7d10;s5d6;;;s10;s11;s15s16;s13;s18;s19;s20;s14s16s21;d13;s13;d14;s12;s14;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s26;s28;s23;/rC:;-.861,-2.507,0;-1.7306,-1.0057,0;.868,.5079,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;.868,-1.5037,0;-.8653,-1.507,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.605,-2.5147,0;8.5393,-4.6936,0;3.7093,-3.0595,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.6733,-4.1936,0;6.8073,-3.6935,0;5.9413,-3.1935,0;5.0753,-2.6935,0;4.2093,-2.1935,0;8.5393,-5.6936,0;9.4054,-4.1936,0;2.7093,-3.0594,0;-3.4703,-3.0159,0;4.2092,-3.9255,0;4.5862,.6675,0;-.4337,.2487,0;-.4273,-2.7558,0;-1.7306,-.5057,0;.868,1.0079,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;7.4233,-4.6266,0;7.9234,-3.7606,0;6.5573,-4.1266,0;7.0573,-3.2605,0;5.6913,-3.6265,0;6.1913,-2.7605,0;4.8253,-3.1265,0;5.3253,-2.2605,0;4.4593,-1.7605,0;8.9723,-5.9436,0;9.4054,-3.6936,0;9.8384,-4.4437,0;-3.4696,-3.5159,0;5.0617,.513,0;8.1063,-5.9436,0;
Duplicates	DB06865_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06865_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06865_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06865_s0_p7.sdf