CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15092_p7 (12231)

Formula C₂₂H₂₆N₃O₃

MW 380.47

InChIKey UEFWDVMEDFCHGW-KAEYUDNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 3.3388

PSA 78.06

MR 121.746

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.41754

PM7_Total_Energy_ev -4488.92443

PM7_Electronic_Energy_ev -39377.94107

PM7_Dipole_Debye 14.02272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.052

PM7_LUMO_Energy_ev -4.838

PM7_COSMO_Area_square_ang 383.18

PM7_COSMO_Volue_cubic_ang 458.72

PM7_Electron_Affinity_ev 4.838

PM7_Ionization_Energy_ev 11.052

PM7_Energy_Gap_ev 6.214

PM7_Global_Hardness_ev 3.107

PM7_Global_Softness_ev 0.321853878339234

PM7_Chemical_Potential_ev -7.945

PM7_Electronigativity_ev 7.945

PM7_Back_Donation_Energy_ev -0.77675

PM7_Electrophilicity_ev 10.158195204377213

OPENEYE_Name 3-(4-benzo[b][1,4]benzoxazepin-5-ium-6-ylpiperazin-1-ium-1-yl)-2,2-dimethyl-propanoate

SMILES c1ccc2c(c1)C(=[NH+]c3ccccc3O2)N4CC[NH+](CC4)CC(C(=O)[O-])(C)C

Canonical_SMILES OC(=O)C(C[N@@H+]1CCN(CC1)C1=[NH]c2ccccc2Oc2c1cccc2)(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)/p+1/fC22H26N3O3/h23-24H/q+1

InChI_3D 1S/C22H26N3O3/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/h3-10,23H,11-15H2,1-2H3,(H,26,27)/p+1

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:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s25;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;-2.7332,6.1065,0;.5692,2.8382,0;2.1307,3.594,0;.1313,3.7429,0;1.6928,4.4987,0;-1.4123,6.6119,0;-2.2278,4.7857,0;-.9069,5.2911,0;-1.8201,5.6988,0;3.3333,1.1944,0;1.5668,2.7682,0;.691,4.5776,0;-2.8366,7.1012,0;2.8446,-1.0154,0;-3.5428,5.5196,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;.6209,2.3409,0;.0883,2.7014,0;2.5364,3.8863,0;2.4887,3.2449,0;-.2735,3.4494,0;-.2286,4.0899,0;1.644,4.9963,0;2.1741,4.6341,0;-1.8689,6.8158,0;-.9558,6.4081,0;-1.2085,7.0685,0;-1.7712,4.5818,0;-2.6843,4.9896,0;-2.4316,4.3291,0;-.7031,5.7476,0;-1.1108,4.8345,0;3.5499,1.645,0;.8143,5.0621,0;

Duplicates DB15092_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p7.sdf

Formula	C₂₂H₂₆N₃O₃
MW	380.47
InChIKey	UEFWDVMEDFCHGW-KAEYUDNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	3.3388
PSA	78.06
MR	121.746
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.41754
PM7_Total_Energy_ev	-4488.92443
PM7_Electronic_Energy_ev	-39377.94107
PM7_Dipole_Debye	14.02272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.052
PM7_LUMO_Energy_ev	-4.838
PM7_COSMO_Area_square_ang	383.18
PM7_COSMO_Volue_cubic_ang	458.72
PM7_Electron_Affinity_ev	4.838
PM7_Ionization_Energy_ev	11.052
PM7_Energy_Gap_ev	6.214
PM7_Global_Hardness_ev	3.107
PM7_Global_Softness_ev	0.321853878339234
PM7_Chemical_Potential_ev	-7.945
PM7_Electronigativity_ev	7.945
PM7_Back_Donation_Energy_ev	-0.77675
PM7_Electrophilicity_ev	10.158195204377213
OPENEYE_Name	3-(4-benzo[b][1,4]benzoxazepin-5-ium-6-ylpiperazin-1-ium-1-yl)-2,2-dimethyl-propanoate
SMILES	c1ccc2c(c1)C(=[NH+]c3ccccc3O2)N4CC[NH+](CC4)CC(C(=O)[O-])(C)C
Canonical_SMILES	OC(=O)C(C[N@@H+]1CCN(CC1)C1=[NH]c2ccccc2Oc2c1cccc2)(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)/p+1/fC22H26N3O3/h23-24H/q+1
InChI_3D	1S/C22H26N3O3/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/h3-10,23H,11-15H2,1-2H3,(H,26,27)/p+1
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:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s25;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;-2.7332,6.1065,0;.5692,2.8382,0;2.1307,3.594,0;.1313,3.7429,0;1.6928,4.4987,0;-1.4123,6.6119,0;-2.2278,4.7857,0;-.9069,5.2911,0;-1.8201,5.6988,0;3.3333,1.1944,0;1.5668,2.7682,0;.691,4.5776,0;-2.8366,7.1012,0;2.8446,-1.0154,0;-3.5428,5.5196,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;.6209,2.3409,0;.0883,2.7014,0;2.5364,3.8863,0;2.4887,3.2449,0;-.2735,3.4494,0;-.2286,4.0899,0;1.644,4.9963,0;2.1741,4.6341,0;-1.8689,6.8158,0;-.9558,6.4081,0;-1.2085,7.0685,0;-1.7712,4.5818,0;-2.6843,4.9896,0;-2.4316,4.3291,0;-.7031,5.7476,0;-1.1108,4.8345,0;3.5499,1.645,0;.8143,5.0621,0;
Duplicates	DB15092_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15092_p7.sdf