CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01462_p0_t1 (1648)

Formula C₂₂H₂₉N₄O₃

MW 397.5

InChIKey PXDBZSCGSQSKST-DOXWRRQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 3.3819

PSA 77.31

MR 118.758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.64543

PM7_Total_Energy_ev -4714.22248

PM7_Electronic_Energy_ev -42036.5937

PM7_Dipole_Debye 19.08644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.123

PM7_LUMO_Energy_ev -4.031

PM7_COSMO_Area_square_ang 405.62

PM7_COSMO_Volue_cubic_ang 496.47

PM7_Electron_Affinity_ev 4.031

PM7_Ionization_Energy_ev 12.123

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -8.077

PM7_Electronigativity_ev 8.077

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 8.062027805239744

OPENEYE_Name 2-[2-[(4-ethoxyphenyl)methyl]-5-nitro-benzimidazol-1-yl]ethyl-diethyl-ammonium

SMILES c1cc(ccc1Cc2nc3cc(ccc3n2CC[NH+](CC)CC)N(=O)=O)OCC

Canonical_SMILES CCOc1ccc(cc1)Cc1nc2c(n1CC[NH+](CC)CC)ccc(c2)N(=O)=O

InChI 1/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3/p+1/fC22H29N4O3/h24H/q+1

InChI_3D 1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3/p+1

AuxInfo 1/1/N:14,15,16,19,20,22,1,2,4,5,6,3,21,18,17,7,8,11,12,9,10,13,23,26,24,25,27,28,29/E:(1,2)(4,5)(7,8)(10,11)(27,28)/F:m/E:m/CRV:26.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;;;;;s8s13;;s14;s15;s18;s16;s9d13;s10s13s18;s11;s19s20s21;d25;d25;s12s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:5.7834,-1.371,0;5.7832,.364,0;.868,.5079,0;;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;7.2962,-.5034,0;3.2858,-.5036,0;1.7189,3.7822,0;4.2391,5.0662,0;9.2963,-2.2353,0;4.2858,-.5035,0;3.0029,1.262,0;2.6699,3.4732,0;3.93,4.1152,0;3.3119,2.2131,0;8.7963,-1.3693,0;2.6938,-1.3184,0;2.6938,.311,0;-.8653,-1.507,0;3.621,3.1641,0;-.8639,-2.507,0;-1.732,-1.0082,0;8.2962,-.5033,0;5.5327,-1.8036,0;5.5326,.7967,0;.868,1.0079,0;-.4337,.2487,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;1.5643,3.3067,0;1.8734,4.2578,0;1.2433,3.9368,0;4.7146,4.9117,0;3.7635,5.2208,0;4.3936,5.5418,0;8.8633,-2.4853,0;9.7293,-1.9853,0;9.5463,-2.6683,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8244,3.9487,0;2.5154,2.9977,0;3.4545,4.2697,0;4.4055,3.9607,0;2.8364,2.3676,0;3.7874,2.0586,0;9.2292,-1.1193,0;8.3633,-1.6193,0;4.0965,3.0096,0;

Duplicates DB01462_p0_t1;DB01462_p7_t0;DB01462_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t1.sdf

Formula	C₂₂H₂₉N₄O₃
MW	397.5
InChIKey	PXDBZSCGSQSKST-DOXWRRQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	3.3819
PSA	77.31
MR	118.758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.64543
PM7_Total_Energy_ev	-4714.22248
PM7_Electronic_Energy_ev	-42036.5937
PM7_Dipole_Debye	19.08644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.123
PM7_LUMO_Energy_ev	-4.031
PM7_COSMO_Area_square_ang	405.62
PM7_COSMO_Volue_cubic_ang	496.47
PM7_Electron_Affinity_ev	4.031
PM7_Ionization_Energy_ev	12.123
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-8.077
PM7_Electronigativity_ev	8.077
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	8.062027805239744
OPENEYE_Name	2-[2-[(4-ethoxyphenyl)methyl]-5-nitro-benzimidazol-1-yl]ethyl-diethyl-ammonium
SMILES	c1cc(ccc1Cc2nc3cc(ccc3n2CC[NH+](CC)CC)N(=O)=O)OCC
Canonical_SMILES	CCOc1ccc(cc1)Cc1nc2c(n1CC[NH+](CC)CC)ccc(c2)N(=O)=O
InChI	1/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3/p+1/fC22H29N4O3/h24H/q+1
InChI_3D	1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3/p+1
AuxInfo	1/1/N:14,15,16,19,20,22,1,2,4,5,6,3,21,18,17,7,8,11,12,9,10,13,23,26,24,25,27,28,29/E:(1,2)(4,5)(7,8)(10,11)(27,28)/F:m/E:m/CRV:26.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;;;;;s8s13;;s14;s15;s18;s16;s9d13;s10s13s18;s11;s19s20s21;d25;d25;s12s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:5.7834,-1.371,0;5.7832,.364,0;.868,.5079,0;;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;7.2962,-.5034,0;3.2858,-.5036,0;1.7189,3.7822,0;4.2391,5.0662,0;9.2963,-2.2353,0;4.2858,-.5035,0;3.0029,1.262,0;2.6699,3.4732,0;3.93,4.1152,0;3.3119,2.2131,0;8.7963,-1.3693,0;2.6938,-1.3184,0;2.6938,.311,0;-.8653,-1.507,0;3.621,3.1641,0;-.8639,-2.507,0;-1.732,-1.0082,0;8.2962,-.5033,0;5.5327,-1.8036,0;5.5326,.7967,0;.868,1.0079,0;-.4337,.2487,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;1.5643,3.3067,0;1.8734,4.2578,0;1.2433,3.9368,0;4.7146,4.9117,0;3.7635,5.2208,0;4.3936,5.5418,0;8.8633,-2.4853,0;9.7293,-1.9853,0;9.5463,-2.6683,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8244,3.9487,0;2.5154,2.9977,0;3.4545,4.2697,0;4.4055,3.9607,0;2.8364,2.3676,0;3.7874,2.0586,0;9.2292,-1.1193,0;8.3633,-1.6193,0;4.0965,3.0096,0;
Duplicates	DB01462_p0_t1;DB01462_p7_t0;DB01462_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t1.sdf