CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01122 (1314)

Formula C₂₈H₄₂Cl₂N₄O₂

MW 537.57

InChIKey OMHBPUNFVFNHJK-NFKPHCRNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 3

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 2

XLogP3 0

XLogP 5.19

logP 5.421

PSA 58.2

MR 148.772

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.01898

PM7_Total_Energy_ev -5861.57692

PM7_Electronic_Energy_ev -58607.83196

PM7_Dipole_Debye 9.63074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.093

PM7_LUMO_Energy_ev -5.392

PM7_COSMO_Area_square_ang 538.05

PM7_COSMO_Volue_cubic_ang 672.04

PM7_Electron_Affinity_ev 5.392

PM7_Ionization_Energy_ev 14.093

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -9.7425

PM7_Electronigativity_ev 9.7425

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 10.908666388920814

OPENEYE_Name (2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethyl-ammonio]ethylamino]-2-oxo-acetyl]amino]ethyl]-diethyl-ammonium

SMILES c1ccc(c(c1)C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc2ccccc2Cl)(CC)CC)Cl

Canonical_SMILES CC[N+](Cc1ccccc1Cl)(CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC)CC

InChI 1/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2/fC28H42Cl2N4O2/h31-32H/q+2

InChI_3D 1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2

AuxInfo 1/5/N:15,16,17,18,23,24,25,26,1,2,3,4,5,6,7,8,21,22,27,28,19,20,9,10,11,12,13,14,35,36,29,30,31,32,33,34/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/F:m/E:m/CRV:33+1,34+1,35-1,36-1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;;;;;s9;s10;;;s15;s16;s17;s18;s21;s22;s13s21;s14s22;s19s23s24s27;s20s25s26s28;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;9.5513,10.4824,0;-.8675,.4975,0;10.4188,9.9849,0;.8675,.4975,0;8.6838,9.9849,0;-.8675,1.5027,0;10.4188,8.9797,0;.8675,1.5027,0;8.6838,8.9797,0;0,2.0104,0;9.5513,8.472,0;5.2079,4.9899,0;4.3434,5.4925,0;1.6076,4.2326,0;3.5974,.7626,0;7.9437,6.2498,0;5.9539,9.7198,0;1.735,2.0001,0;7.8163,8.4822,0;4.3375,3.4925,0;5.2138,6.9899,0;2.1051,3.3651,0;3.0999,1.6301,0;7.4463,7.1173,0;6.4514,8.8523,0;3.47,2.995,0;6.0813,7.4873,0;5.205,3.9899,0;4.3463,6.4925,0;2.6025,2.4976,0;6.9488,7.9848,0;6.0754,5.4874,0;3.4759,4.995,0;0,3.0104,0;9.5513,7.472,0;0,-.5,0;9.5513,10.9824,0;-1.3001,.2469,0;10.8515,10.2355,0;1.3001,.2469,0;8.2512,10.2355,0;-1.3012,1.7514,0;10.8526,8.731,0;1.1739,3.9839,0;2.0414,4.4813,0;1.3589,4.6663,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;8.3775,6.4985,0;7.51,6.0011,0;8.1924,5.816,0;6.3877,9.9685,0;5.5202,9.4711,0;5.7052,10.1535,0;1.4863,2.4339,0;1.9837,1.5664,0;8.065,8.0485,0;7.5676,8.916,0;4.0888,3.9262,0;4.5862,3.0587,0;5.4626,6.5562,0;4.9651,7.4236,0;1.6713,3.1164,0;2.5388,3.6138,0;2.6662,1.3814,0;3.5337,1.8788,0;7.0125,6.8686,0;7.88,7.366,0;6.8851,9.101,0;6.0176,8.6036,0;3.7187,2.5613,0;3.2213,3.4288,0;5.8326,7.9211,0;6.3301,7.0536,0;5.6373,3.7386,0;3.9141,6.7437,0;

Duplicates DB01122

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01122.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01122.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01122.sdf

Formula	C₂₈H₄₂Cl₂N₄O₂
MW	537.57
InChIKey	OMHBPUNFVFNHJK-NFKPHCRNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	3
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	2
XLogP3	0
XLogP	5.19
logP	5.421
PSA	58.2
MR	148.772
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.01898
PM7_Total_Energy_ev	-5861.57692
PM7_Electronic_Energy_ev	-58607.83196
PM7_Dipole_Debye	9.63074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.093
PM7_LUMO_Energy_ev	-5.392
PM7_COSMO_Area_square_ang	538.05
PM7_COSMO_Volue_cubic_ang	672.04
PM7_Electron_Affinity_ev	5.392
PM7_Ionization_Energy_ev	14.093
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-9.7425
PM7_Electronigativity_ev	9.7425
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	10.908666388920814
OPENEYE_Name	(2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethyl-ammonio]ethylamino]-2-oxo-acetyl]amino]ethyl]-diethyl-ammonium
SMILES	c1ccc(c(c1)C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc2ccccc2Cl)(CC)CC)Cl
Canonical_SMILES	CC[N+](Cc1ccccc1Cl)(CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC)CC
InChI	1/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2/fC28H42Cl2N4O2/h31-32H/q+2
InChI_3D	1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
AuxInfo	1/5/N:15,16,17,18,23,24,25,26,1,2,3,4,5,6,7,8,21,22,27,28,19,20,9,10,11,12,13,14,35,36,29,30,31,32,33,34/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/F:m/E:m/CRV:33+1,34+1,35-1,36-1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;;;;;s9;s10;;;s15;s16;s17;s18;s21;s22;s13s21;s14s22;s19s23s24s27;s20s25s26s28;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;9.5513,10.4824,0;-.8675,.4975,0;10.4188,9.9849,0;.8675,.4975,0;8.6838,9.9849,0;-.8675,1.5027,0;10.4188,8.9797,0;.8675,1.5027,0;8.6838,8.9797,0;0,2.0104,0;9.5513,8.472,0;5.2079,4.9899,0;4.3434,5.4925,0;1.6076,4.2326,0;3.5974,.7626,0;7.9437,6.2498,0;5.9539,9.7198,0;1.735,2.0001,0;7.8163,8.4822,0;4.3375,3.4925,0;5.2138,6.9899,0;2.1051,3.3651,0;3.0999,1.6301,0;7.4463,7.1173,0;6.4514,8.8523,0;3.47,2.995,0;6.0813,7.4873,0;5.205,3.9899,0;4.3463,6.4925,0;2.6025,2.4976,0;6.9488,7.9848,0;6.0754,5.4874,0;3.4759,4.995,0;0,3.0104,0;9.5513,7.472,0;0,-.5,0;9.5513,10.9824,0;-1.3001,.2469,0;10.8515,10.2355,0;1.3001,.2469,0;8.2512,10.2355,0;-1.3012,1.7514,0;10.8526,8.731,0;1.1739,3.9839,0;2.0414,4.4813,0;1.3589,4.6663,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;8.3775,6.4985,0;7.51,6.0011,0;8.1924,5.816,0;6.3877,9.9685,0;5.5202,9.4711,0;5.7052,10.1535,0;1.4863,2.4339,0;1.9837,1.5664,0;8.065,8.0485,0;7.5676,8.916,0;4.0888,3.9262,0;4.5862,3.0587,0;5.4626,6.5562,0;4.9651,7.4236,0;1.6713,3.1164,0;2.5388,3.6138,0;2.6662,1.3814,0;3.5337,1.8788,0;7.0125,6.8686,0;7.88,7.366,0;6.8851,9.101,0;6.0176,8.6036,0;3.7187,2.5613,0;3.2213,3.4288,0;5.8326,7.9211,0;6.3301,7.0536,0;5.6373,3.7386,0;3.9141,6.7437,0;
Duplicates	DB01122
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01122.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01122.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01122.sdf