CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15385_p0 (12430)

Formula C₂₉H₂₇N₃O₄

MW 481.55

InChIKey GERJIEKMNDGSCS-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

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 4.08

logP 5.1666

PSA 79.04

MR 143.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.75043

PM7_Total_Energy_ev -5663.54396

PM7_Electronic_Energy_ev -48644.58494

PM7_Dipole_Debye 6.40505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 498.42

PM7_COSMO_Volue_cubic_ang 573.99

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 2.901499608292154

OPENEYE_Name 4-[[(1~{S},2~{R},4~{S},5~{R})-5-[[4-(4-oxazol-2-ylphenoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid

SMILES c1cc(ccc1c2ncco2)Oc3ccc(cc3)CN4CC5CC4CN5Cc6ccc(cc6)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)CN1C[C@@H]2C[C@H]1CN2Cc1ccc(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/h33H

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)/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:5,6,7,8,3,4,1,2,11,12,9,10,13,14,23,28,29,24,25,17,18,15,16,27,26,20,19,21,22,30,31,32,35,33,34,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-5.2458,6.7758,0;-6.9808,6.7707,0;2.614,-2.502,0;3.4782,-.9975,0;1.7424,-2.0013,0;2.6066,-.4968,0;-4.3553,1.5078,0;-3.4922,3.0129,0;-5.2429,5.7706,0;-6.9779,5.7655,0;-5.2273,2.0078,0;-4.3643,3.5129,0;-6.6239,9.8116,0;-5.6239,9.8132,0;-6.1148,7.2708,0;3.4775,-1.9975,0;1.7342,-.9962,0;-3.4922,2.0129,0;-6.1089,5.2604,0;-5.2362,3.0129,0;-6.1178,8.2708,0;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;-2.6247,1.5154,0;-6.9293,8.8579,0;;-1.7572,1.018,0;4.3468,-3.4956,0;-5.3075,8.8643,0;5.2096,-1.9937,0;-6.1037,3.5104,0;-4.8139,7.0277,0;-7.4142,7.0201,0;2.6159,-3.002,0;3.911,-.7472,0;1.3107,-2.2535,0;2.607,.0032,0;-4.3531,1.0078,0;-3.0596,3.2636,0;-4.8084,5.5232,0;-7.4109,5.5155,0;-5.6588,1.7553,0;-4.3643,4.0129,0;-6.919,10.2152,0;-5.3319,10.2191,0;-.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;-2.376,1.9492,0;-2.8734,1.0817,0;5.6431,-2.2428,0;

Duplicates DB15385_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p0.sdf

Formula	C₂₉H₂₇N₃O₄
MW	481.55
InChIKey	GERJIEKMNDGSCS-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
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	4.08
logP	5.1666
PSA	79.04
MR	143.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.75043
PM7_Total_Energy_ev	-5663.54396
PM7_Electronic_Energy_ev	-48644.58494
PM7_Dipole_Debye	6.40505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	498.42
PM7_COSMO_Volue_cubic_ang	573.99
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	2.901499608292154
OPENEYE_Name	4-[[(1~{S},2~{R},4~{S},5~{R})-5-[[4-(4-oxazol-2-ylphenoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
SMILES	c1cc(ccc1c2ncco2)Oc3ccc(cc3)CN4CC5CC4CN5Cc6ccc(cc6)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)CN1C[C@@H]2C[C@H]1CN2Cc1ccc(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/h33H
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)/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:5,6,7,8,3,4,1,2,11,12,9,10,13,14,23,28,29,24,25,17,18,15,16,27,26,20,19,21,22,30,31,32,35,33,34,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-5.2458,6.7758,0;-6.9808,6.7707,0;2.614,-2.502,0;3.4782,-.9975,0;1.7424,-2.0013,0;2.6066,-.4968,0;-4.3553,1.5078,0;-3.4922,3.0129,0;-5.2429,5.7706,0;-6.9779,5.7655,0;-5.2273,2.0078,0;-4.3643,3.5129,0;-6.6239,9.8116,0;-5.6239,9.8132,0;-6.1148,7.2708,0;3.4775,-1.9975,0;1.7342,-.9962,0;-3.4922,2.0129,0;-6.1089,5.2604,0;-5.2362,3.0129,0;-6.1178,8.2708,0;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;-2.6247,1.5154,0;-6.9293,8.8579,0;;-1.7572,1.018,0;4.3468,-3.4956,0;-5.3075,8.8643,0;5.2096,-1.9937,0;-6.1037,3.5104,0;-4.8139,7.0277,0;-7.4142,7.0201,0;2.6159,-3.002,0;3.911,-.7472,0;1.3107,-2.2535,0;2.607,.0032,0;-4.3531,1.0078,0;-3.0596,3.2636,0;-4.8084,5.5232,0;-7.4109,5.5155,0;-5.6588,1.7553,0;-4.3643,4.0129,0;-6.919,10.2152,0;-5.3319,10.2191,0;-.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;-2.376,1.9492,0;-2.8734,1.0817,0;5.6431,-2.2428,0;
Duplicates	DB15385_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15385_p0.sdf