CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15385_p7 (12431)

Formula C₂₉H₂₇N₃O₄

MW 481.55

InChIKey GERJIEKMNDGSCS-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.3808

PSA 80.24

MR 144.066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.42637

PM7_Total_Energy_ev -5660.69596

PM7_Electronic_Energy_ev -49380.23828

PM7_Dipole_Debye 37.62289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.838

PM7_LUMO_Energy_ev -2.238

PM7_COSMO_Area_square_ang 496.34

PM7_COSMO_Volue_cubic_ang 577.6

PM7_Electron_Affinity_ev 2.238

PM7_Ionization_Energy_ev 6.838

PM7_Energy_Gap_ev 4.6

PM7_Global_Hardness_ev 2.3

PM7_Global_Softness_ev 0.43478260869565216

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -0.575

PM7_Electrophilicity_ev 4.476835652173913

OPENEYE_Name 4-[[(1~{S},2~{R},4~{S},5~{R})-5-[[4-(4-oxazol-2-ylphenoxy)phenyl]methyl]-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]methyl]benzoate

SMILES c1cc(ccc1c2ncco2)Oc3ccc(cc3)C[NH+]4CC5CC4CN5Cc6ccc(cc6)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccc(cc1)CN1C[C@@H]2C[C@H]1C[N@H+]2Cc1ccc(cc1)Oc1ccc(cc1)c1ncco1

InChI 1/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/f/h32H

InChI_3D 1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/p+1/t24-,25-/m0/s1

AuxInfo 1/1/N:5,6,7,8,3,4,1,2,11,12,9,10,13,14,23,28,29,24,25,17,18,15,16,27,26,20,19,21,22,30,31,32,33,35,34,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;d1;s2;d7;s8;;d13;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s15;s16;;;;s23s24;s23s25;s17;s18;s13d21;s24s27s28;s25s26s29;d22;s14s21;s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s32;/rC:-.9944,8.376,0;-2.3279,9.486,0;2.614,-2.502,0;3.4782,-.9975,0;1.7424,-2.0013,0;2.6066,-.4968,0;-3.6939,3.7653,0;-2.0659,4.3652,0;-1.6375,7.6034,0;-2.971,8.7134,0;-4.0414,4.7086,0;-2.4134,5.3084,0;-.1019,11.5882,0;.6658,10.9474,0;-1.3429,9.3133,0;3.4775,-1.9975,0;1.7342,-.9962,0;-2.7079,3.5984,0;-2.6291,7.7682,0;-3.4029,5.4849,0;-.7031,10.0819,0;4.3446,-2.4956,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;.8671,-.4981,0;-2.3622,2.6601,0;-.9483,11.0531,0;;-1.7572,1.018,0;4.3468,-3.4956,0;.2992,10.0167,0;5.2096,-1.9937,0;-3.7487,6.4232,0;-.5016,8.2918,0;-2.5001,9.9554,0;2.6159,-3.002,0;3.911,-.7472,0;1.3107,-2.2535,0;2.607,.0032,0;-4.0132,3.3806,0;-1.5733,4.2796,0;-1.4633,7.1347,0;-3.4635,8.7997,0;-4.5344,4.792,0;-2.0924,5.6917,0;-.069,12.0871,0;1.1503,11.0711,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;.6181,-.9317,0;1.1162,-.0645,0;-1.893,2.833,0;-2.8314,2.4872,0;-2.2494,.9302,0;

Duplicates DB15385_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p7.sdf

Formula	C₂₉H₂₇N₃O₄
MW	481.55
InChIKey	GERJIEKMNDGSCS-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.3808
PSA	80.24
MR	144.066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.42637
PM7_Total_Energy_ev	-5660.69596
PM7_Electronic_Energy_ev	-49380.23828
PM7_Dipole_Debye	37.62289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.838
PM7_LUMO_Energy_ev	-2.238
PM7_COSMO_Area_square_ang	496.34
PM7_COSMO_Volue_cubic_ang	577.6
PM7_Electron_Affinity_ev	2.238
PM7_Ionization_Energy_ev	6.838
PM7_Energy_Gap_ev	4.6
PM7_Global_Hardness_ev	2.3
PM7_Global_Softness_ev	0.43478260869565216
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-0.575
PM7_Electrophilicity_ev	4.476835652173913
OPENEYE_Name	4-[[(1~{S},2~{R},4~{S},5~{R})-5-[[4-(4-oxazol-2-ylphenoxy)phenyl]methyl]-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]methyl]benzoate
SMILES	c1cc(ccc1c2ncco2)Oc3ccc(cc3)C[NH+]4CC5CC4CN5Cc6ccc(cc6)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccc(cc1)CN1C[C@@H]2C[C@H]1C[N@H+]2Cc1ccc(cc1)Oc1ccc(cc1)c1ncco1
InChI	1/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/f/h32H
InChI_3D	1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/p+1/t24-,25-/m0/s1
AuxInfo	1/1/N:5,6,7,8,3,4,1,2,11,12,9,10,13,14,23,28,29,24,25,17,18,15,16,27,26,20,19,21,22,30,31,32,33,35,34,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;d1;s2;d7;s8;;d13;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s15;s16;;;;s23s24;s23s25;s17;s18;s13d21;s24s27s28;s25s26s29;d22;s14s21;s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s32;/rC:-.9944,8.376,0;-2.3279,9.486,0;2.614,-2.502,0;3.4782,-.9975,0;1.7424,-2.0013,0;2.6066,-.4968,0;-3.6939,3.7653,0;-2.0659,4.3652,0;-1.6375,7.6034,0;-2.971,8.7134,0;-4.0414,4.7086,0;-2.4134,5.3084,0;-.1019,11.5882,0;.6658,10.9474,0;-1.3429,9.3133,0;3.4775,-1.9975,0;1.7342,-.9962,0;-2.7079,3.5984,0;-2.6291,7.7682,0;-3.4029,5.4849,0;-.7031,10.0819,0;4.3446,-2.4956,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;.8671,-.4981,0;-2.3622,2.6601,0;-.9483,11.0531,0;;-1.7572,1.018,0;4.3468,-3.4956,0;.2992,10.0167,0;5.2096,-1.9937,0;-3.7487,6.4232,0;-.5016,8.2918,0;-2.5001,9.9554,0;2.6159,-3.002,0;3.911,-.7472,0;1.3107,-2.2535,0;2.607,.0032,0;-4.0132,3.3806,0;-1.5733,4.2796,0;-1.4633,7.1347,0;-3.4635,8.7997,0;-4.5344,4.792,0;-2.0924,5.6917,0;-.069,12.0871,0;1.1503,11.0711,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;.6181,-.9317,0;1.1162,-.0645,0;-1.893,2.833,0;-2.8314,2.4872,0;-2.2494,.9302,0;
Duplicates	DB15385_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p7.sdf