CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15092_p0 (12230)

Formula C₂₂H₂₅N₃O₃

MW 379.46

InChIKey UEFWDVMEDFCHGW-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 2.9104

PSA 65.37

MR 119.821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.73476

PM7_Total_Energy_ev -4483.2424

PM7_Electronic_Energy_ev -38824.1828

PM7_Dipole_Debye 0.84528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 387.09

PM7_COSMO_Volue_cubic_ang 461.37

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 2.567448554802404

OPENEYE_Name 3-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethyl-propanoic acid

SMILES c1ccc2c(c1)C(=Nc3ccccc3O2)N4CCN(CC4)CC(C(=O)O)(C)C

Canonical_SMILES OC(=O)C(CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cccc2)(C)C

InChI 1/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,17,18,15,16,21,9,10,11,12,13,14,22,23,25,24,26,28,27/E:(1,2)(11,12)(13,14)(26,27)/F:19,20,1,2,3,4,5,6,7,8,17,18,15,16,21,9,10,11,12,13,14,22,23,25,24,28,26,27/E:(1,2)(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;;;s15;s16;;;;s14s19s20s21;s10d13;s13s15s16;s17s18s21;d14;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s28;/rC:;-5.6612,-.0428,0;-.2102,-.9833,0;-5.4299,-1.0265,0;-.7466,.6767,0;-4.9235,.647,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-2.3279,1.1516,0;.6007,7.2445,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;1.0688,5.91,0;-.7338,6.7764,0;-.2657,5.4419,0;.1675,6.3432,0;-3.332,1.1502,0;-1.5698,2.7289,0;-.6989,4.5406,0;1.5978,7.32,0;-2.8166,-1.0582,0;.0367,8.0703,0;.4759,.1535,0;-6.1397,.1021,0;.1605,-1.3188,0;-5.7945,-1.3686,0;-.6427,1.1658,0;-5.0373,1.1339,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;1.2854,6.3607,0;.8522,5.4594,0;1.5194,5.6934,0;-.9504,6.3258,0;-.5172,7.2271,0;-1.1845,6.993,0;.1849,5.2253,0;-.7164,5.6585,0;.2534,8.521,0;

Duplicates DB15092_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p0.sdf

Formula	C₂₂H₂₅N₃O₃
MW	379.46
InChIKey	UEFWDVMEDFCHGW-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	2.9104
PSA	65.37
MR	119.821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.73476
PM7_Total_Energy_ev	-4483.2424
PM7_Electronic_Energy_ev	-38824.1828
PM7_Dipole_Debye	0.84528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	387.09
PM7_COSMO_Volue_cubic_ang	461.37
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	2.567448554802404
OPENEYE_Name	3-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethyl-propanoic acid
SMILES	c1ccc2c(c1)C(=Nc3ccccc3O2)N4CCN(CC4)CC(C(=O)O)(C)C
Canonical_SMILES	OC(=O)C(CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cccc2)(C)C
InChI	1/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,17,18,15,16,21,9,10,11,12,13,14,22,23,25,24,26,28,27/E:(1,2)(11,12)(13,14)(26,27)/F:19,20,1,2,3,4,5,6,7,8,17,18,15,16,21,9,10,11,12,13,14,22,23,25,24,28,26,27/E:(1,2)(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;;;s15;s16;;;;s14s19s20s21;s10d13;s13s15s16;s17s18s21;d14;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s28;/rC:;-5.6612,-.0428,0;-.2102,-.9833,0;-5.4299,-1.0265,0;-.7466,.6767,0;-4.9235,.647,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-2.3279,1.1516,0;.6007,7.2445,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;1.0688,5.91,0;-.7338,6.7764,0;-.2657,5.4419,0;.1675,6.3432,0;-3.332,1.1502,0;-1.5698,2.7289,0;-.6989,4.5406,0;1.5978,7.32,0;-2.8166,-1.0582,0;.0367,8.0703,0;.4759,.1535,0;-6.1397,.1021,0;.1605,-1.3188,0;-5.7945,-1.3686,0;-.6427,1.1658,0;-5.0373,1.1339,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;1.2854,6.3607,0;.8522,5.4594,0;1.5194,5.6934,0;-.9504,6.3258,0;-.5172,7.2271,0;-1.1845,6.993,0;.1849,5.2253,0;-.7164,5.6585,0;.2534,8.521,0;
Duplicates	DB15092_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p0.sdf