CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00757_p7 (852)

Formula C₁₉H₂₁N₂O₃

MW 325.39

InChIKey UKTAZPQNNNJVKR-BRIXMRJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.6711

PSA 63.6

MR 94.4729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.78604

PM7_Total_Energy_ev -3862.9461

PM7_Electronic_Energy_ev -30072.26341

PM7_Dipole_Debye 9.55048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.035

PM7_LUMO_Energy_ev -3.773

PM7_COSMO_Area_square_ang 335.71

PM7_COSMO_Volue_cubic_ang 381.39

PM7_Electron_Affinity_ev 3.773

PM7_Ionization_Energy_ev 11.035

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -7.404

PM7_Electronigativity_ev 7.404

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 7.54877664555219

OPENEYE_Name [(3~{S},7~{R})-10-oxo-8-azoniatricyclo[5.3.1.0^{3,8}]undecan-5-yl] 1~{H}-indole-3-carboxylate

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)OC3CC4CC5C(=O)C[NH+]4C(C5)C3

Canonical_SMILES O=C1C[N@@H+]2[C@H]3C[C@H]1C[C@@H]2C[C@@H](C3)OC(=O)c1c[nH]c2c1cccc2

InChI 1/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/p+1/fC19H21N2O3/h21H/q+1

InChI_3D 1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/p+1/t11-,12-,13+,14+

AuxInfo 1/1/N:1,2,3,4,12,13,14,15,5,11,16,17,18,19,6,7,8,9,10,20,21,22,23,24/E:(5,6)(7,8)(12,13)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9;;;;;s9s12s13;s12s14;s13s15;s14s15;s5s8;s11s17s18;d9;d10;s10s19;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.7169,-3.5431,0;3.0028,-1.2636,0;6.8339,-4.0125,0;6.9038,-2.0137,0;5.068,-4.9513,0;5.1728,-1.9532,0;4.2549,-3.422,0;7.7519,-2.5437,0;6.0209,-2.4831,0;5.103,-3.952,0;4.2899,-2.4226,0;2.6938,1.3169,0;5.9859,-3.4825,0;8.5649,-4.073,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.4994,-4.384,0;7.1418,-4.4065,0;7.2384,-1.6422,0;6.596,-1.6197,0;4.5789,-4.8474,0;4.8807,-5.4149,0;5.5074,-1.5816,0;4.865,-1.5592,0;3.7659,-3.318,0;4.0676,-3.8856,0;7.7693,-2.044,0;5.5794,-2.7179,0;5.1204,-3.4523,0;3.7947,-2.4922,0;2.8483,1.7924,0;6.4274,-3.2478,0;

Duplicates DB00757_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00757_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00757_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00757_p7.sdf

Formula	C₁₉H₂₁N₂O₃
MW	325.39
InChIKey	UKTAZPQNNNJVKR-BRIXMRJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.6711
PSA	63.6
MR	94.4729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.78604
PM7_Total_Energy_ev	-3862.9461
PM7_Electronic_Energy_ev	-30072.26341
PM7_Dipole_Debye	9.55048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.035
PM7_LUMO_Energy_ev	-3.773
PM7_COSMO_Area_square_ang	335.71
PM7_COSMO_Volue_cubic_ang	381.39
PM7_Electron_Affinity_ev	3.773
PM7_Ionization_Energy_ev	11.035
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-7.404
PM7_Electronigativity_ev	7.404
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	7.54877664555219
OPENEYE_Name	[(3~{S},7~{R})-10-oxo-8-azoniatricyclo[5.3.1.0^{3,8}]undecan-5-yl] 1~{H}-indole-3-carboxylate
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)OC3CC4CC5C(=O)C[NH+]4C(C5)C3
Canonical_SMILES	O=C1C[N@@H+]2[C@H]3C[C@H]1C[C@@H]2C[C@@H](C3)OC(=O)c1c[nH]c2c1cccc2
InChI	1/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/p+1/fC19H21N2O3/h21H/q+1
InChI_3D	1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/p+1/t11-,12-,13+,14+
AuxInfo	1/1/N:1,2,3,4,12,13,14,15,5,11,16,17,18,19,6,7,8,9,10,20,21,22,23,24/E:(5,6)(7,8)(12,13)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9;;;;;s9s12s13;s12s14;s13s15;s14s15;s5s8;s11s17s18;d9;d10;s10s19;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.7169,-3.5431,0;3.0028,-1.2636,0;6.8339,-4.0125,0;6.9038,-2.0137,0;5.068,-4.9513,0;5.1728,-1.9532,0;4.2549,-3.422,0;7.7519,-2.5437,0;6.0209,-2.4831,0;5.103,-3.952,0;4.2899,-2.4226,0;2.6938,1.3169,0;5.9859,-3.4825,0;8.5649,-4.073,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.4994,-4.384,0;7.1418,-4.4065,0;7.2384,-1.6422,0;6.596,-1.6197,0;4.5789,-4.8474,0;4.8807,-5.4149,0;5.5074,-1.5816,0;4.865,-1.5592,0;3.7659,-3.318,0;4.0676,-3.8856,0;7.7693,-2.044,0;5.5794,-2.7179,0;5.1204,-3.4523,0;3.7947,-2.4922,0;2.8483,1.7924,0;6.4274,-3.2478,0;
Duplicates	DB00757_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00757_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00757_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00757_p7.sdf