CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07784_t1 (7262)

Formula C₂₁H₂₂N₃O₇

MW 428.42

InChIKey BTUYUNOGEROJOL-ZYIQYTQUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.9881

PSA 150.12

MR 109.611

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.48562

PM7_Total_Energy_ev -5504.4046

PM7_Electronic_Energy_ev -46413.42572

PM7_Dipole_Debye 16.70741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.424

PM7_LUMO_Energy_ev 1.574

PM7_COSMO_Area_square_ang 399.47

PM7_COSMO_Volue_cubic_ang 466.79

PM7_Electron_Affinity_ev -1.574

PM7_Ionization_Energy_ev 5.424

PM7_Energy_Gap_ev 6.998

PM7_Global_Hardness_ev 3.499

PM7_Global_Softness_ev 0.2857959416976279

PM7_Chemical_Potential_ev -1.925

PM7_Electronigativity_ev 1.925

PM7_Back_Donation_Energy_ev -0.87475

PM7_Electrophilicity_ev 0.5295262932266361

OPENEYE_Name 2-[[4-(4-acetamidophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.0^{2,6}]undeca-2,5-dien-1-yl]carbamoyloxy]acetate

SMILES c1cc(ccc1n2c(c3c(c2O)C4(CCC3CC4)NC(=O)OCC(=O)[O-])O)NC(=O)C

Canonical_SMILES OC(=O)COC(=O)N[C@]12CC[C@H](CC1)c1c2c(O)n(c1O)c1ccc(cc1)NC(=O)C

InChI 1/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,28-29H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/p-1/fC21H22N3O7/h22-23H/q-1

InChI_3D 1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,28-29H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,21-

AuxInfo 1/1/N:20,3,4,1,2,12,13,14,15,21,9,18,6,5,10,16,17,7,8,11,19,23,24,22,27,28,30,25,26,29,31/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOO-OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s12;s13;d7;d8s16;s12s13s16;s14s15s17;s9;s10;s5s7s8;s6s9;s11s19;s7;s8;d9;d10;d11;s10;s11s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;s20;s20;s21;s21;s23;s24;s25;s26;/rC:1.5012,.8612,0;1.4938,-.8738,0;2.5063,.8569,0;2.499,-.8781,0;1,-.0042,0;3.0104,-.0127,0;-.8332,-1.1366,0;-.8235,1.1435,0;4.514,.847,0;-.7852,4.9215,0;-2.5134,2.9182,0;-2.6245,-.7308,0;-4.5876,-.6954,0;-2.5963,.6724,0;-4.5876,.7077,0;-2.1716,-.6954,0;-2.1656,.7139,0;-3.3766,-1.3899,0;-3.3766,1.4165,0;5.514,.8427,0;-1.6503,4.4198,0;;4.0104,-.0169,0;-3.3785,2.4165,0;-.5282,-2.089,0;-.5104,2.0932,0;4.0177,1.7151,0;.0818,4.4231,0;-1.6465,2.4198,0;-.7871,5.9215,0;-2.5154,3.9181,0;1.2524,1.2949,0;1.2414,-1.3054,0;2.7569,1.2896,0;2.7459,-1.3129,0;-2.1373,-.6185,0;-2.3967,-1.1759,0;-4.7577,-1.1656,0;-5.0801,-.6091,0;-2.3503,1.1077,0;-2.1141,.5403,0;-5.0798,.6199,0;-4.7605,1.1769,0;-3.3761,-1.8899,0;5.5161,1.3427,0;5.5119,.3428,0;6.014,.8406,0;-1.3995,3.9873,0;-1.9011,4.8523,0;4.2585,-.451,0;-3.812,2.6657,0;-.0396,-2.195,0;-.0209,2.1951,0;

Duplicates DB07784_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07784_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07784_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07784_t1.sdf

Formula	C₂₁H₂₂N₃O₇
MW	428.42
InChIKey	BTUYUNOGEROJOL-ZYIQYTQUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.9881
PSA	150.12
MR	109.611
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.48562
PM7_Total_Energy_ev	-5504.4046
PM7_Electronic_Energy_ev	-46413.42572
PM7_Dipole_Debye	16.70741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.424
PM7_LUMO_Energy_ev	1.574
PM7_COSMO_Area_square_ang	399.47
PM7_COSMO_Volue_cubic_ang	466.79
PM7_Electron_Affinity_ev	-1.574
PM7_Ionization_Energy_ev	5.424
PM7_Energy_Gap_ev	6.998
PM7_Global_Hardness_ev	3.499
PM7_Global_Softness_ev	0.2857959416976279
PM7_Chemical_Potential_ev	-1.925
PM7_Electronigativity_ev	1.925
PM7_Back_Donation_Energy_ev	-0.87475
PM7_Electrophilicity_ev	0.5295262932266361
OPENEYE_Name	2-[[4-(4-acetamidophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.0^{2,6}]undeca-2,5-dien-1-yl]carbamoyloxy]acetate
SMILES	c1cc(ccc1n2c(c3c(c2O)C4(CCC3CC4)NC(=O)OCC(=O)[O-])O)NC(=O)C
Canonical_SMILES	OC(=O)COC(=O)N[C@]12CC[C@H](CC1)c1c2c(O)n(c1O)c1ccc(cc1)NC(=O)C
InChI	1/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,28-29H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/p-1/fC21H22N3O7/h22-23H/q-1
InChI_3D	1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,28-29H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,21-
AuxInfo	1/1/N:20,3,4,1,2,12,13,14,15,21,9,18,6,5,10,16,17,7,8,11,19,23,24,22,27,28,30,25,26,29,31/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOO-OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s12;s13;d7;d8s16;s12s13s16;s14s15s17;s9;s10;s5s7s8;s6s9;s11s19;s7;s8;d9;d10;d11;s10;s11s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;s20;s20;s21;s21;s23;s24;s25;s26;/rC:1.5012,.8612,0;1.4938,-.8738,0;2.5063,.8569,0;2.499,-.8781,0;1,-.0042,0;3.0104,-.0127,0;-.8332,-1.1366,0;-.8235,1.1435,0;4.514,.847,0;-.7852,4.9215,0;-2.5134,2.9182,0;-2.6245,-.7308,0;-4.5876,-.6954,0;-2.5963,.6724,0;-4.5876,.7077,0;-2.1716,-.6954,0;-2.1656,.7139,0;-3.3766,-1.3899,0;-3.3766,1.4165,0;5.514,.8427,0;-1.6503,4.4198,0;;4.0104,-.0169,0;-3.3785,2.4165,0;-.5282,-2.089,0;-.5104,2.0932,0;4.0177,1.7151,0;.0818,4.4231,0;-1.6465,2.4198,0;-.7871,5.9215,0;-2.5154,3.9181,0;1.2524,1.2949,0;1.2414,-1.3054,0;2.7569,1.2896,0;2.7459,-1.3129,0;-2.1373,-.6185,0;-2.3967,-1.1759,0;-4.7577,-1.1656,0;-5.0801,-.6091,0;-2.3503,1.1077,0;-2.1141,.5403,0;-5.0798,.6199,0;-4.7605,1.1769,0;-3.3761,-1.8899,0;5.5161,1.3427,0;5.5119,.3428,0;6.014,.8406,0;-1.3995,3.9873,0;-1.9011,4.8523,0;4.2585,-.451,0;-3.812,2.6657,0;-.0396,-2.195,0;-.0209,2.1951,0;
Duplicates	DB07784_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07784_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07784_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07784_t1.sdf