CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06841_p7 (6155)

Formula C₂₁H₃₅ClN₆O₃

MW 455

InChIKey DVFLYEYCMMLBTQ-YVYVMNHHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.42

logP 0.9123

PSA 173.17

MR 126.59

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.72666

PM7_Total_Energy_ev -5308.78801

PM7_Electronic_Energy_ev -47918.49373

PM7_Dipole_Debye 21.87252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.097

PM7_LUMO_Energy_ev -5.768

PM7_COSMO_Area_square_ang 478.72

PM7_COSMO_Volue_cubic_ang 563.45

PM7_Electron_Affinity_ev 5.768

PM7_Ionization_Energy_ev 14.097

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -9.9325

PM7_Electronigativity_ev 9.9325

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 11.844705997118501

OPENEYE_Name [(4~{S},5~{S})-4-[[(2~{S})-1-[(2~{R})-2-azaniumyl-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-6-chloro-5-hydroxy-hexyl]-(diaminomethylene)ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCC[NH+]=C(N)N)C(CCl)O)[NH3+]

Canonical_SMILES ClC[C@H]([C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])CCC[NH]=C(N)N)O

InChI 1/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+2/fC21H35ClN6O3/h23,26-27H,24-25H2/q+2

InChI_3D 1S/C21H34ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,26,29H,4-5,8-13,23-25H2,(H,27,30)/p+1/t15-,16+,17+,18-/m1/s1

AuxInfo 1/1/N:1,2,3,15,10,4,5,16,11,17,12,14,18,6,19,20,13,21,7,8,9,31,27,24,25,22,26,23,30,28,29/E:(2,3)(6,7)(24,25)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s6;;s15;s15;;s8s14;s16;s18s20;d9s17;s8s12s13;s9;s9;s7s20;s19;d7;d8;s21;s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s25;s25;s26;s27;s27;s30;s22;s27;/rC:1.6324,6.5174,0;2.1362,5.6536,0;.6323,6.5188,0;1.635,4.7823,0;.1311,5.6475,0;.6298,4.7749,0;2.9108,.2372,0;.4993,2.5426,0;2.8795,-5.6272,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.1312,3.9081,0;3.1098,-2.9915,0;3.5181,-2.0786,0;2.7014,-3.9043,0;5.2476,-.6613,0;-.3675,3.0413,0;3.9264,-1.1658,0;4.3347,-.253,0;2.2931,-4.8171,0;.5008,1.5426,0;2.4712,-6.54,0;3.8742,-5.5244,0;3.0136,-.7575,0;-1.2343,3.54,0;3.7208,.8236,0;1.3645,3.0439,0;4.743,.6599,0;6.1604,-1.0696,0;1.8817,6.9508,0;2.6362,5.6551,0;.3823,6.9518,0;1.8869,4.3504,0;-.3689,5.6482,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.5646,3.6587,0;-.3022,4.1574,0;2.6533,-2.7873,0;3.5662,-3.1956,0;3.9745,-2.2828,0;3.0617,-1.8745,0;2.245,-3.7001,0;3.1578,-4.1085,0;5.4517,-.2049,0;5.0434,-1.1177,0;-.6169,2.6079,0;4.3828,-1.37,0;3.8783,-.0488,0;2.7643,-6.945,0;1.9738,-6.5914,0;4.1674,-5.9294,0;4.0783,-5.068,0;2.6085,-1.0507,0;-1.6677,3.7893,0;-.985,3.9733,0;5.2404,.7113,0;1.7958,-4.8685,0;-1.4836,3.1066,0;

Duplicates DB06841_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p7.sdf

Formula	C₂₁H₃₅ClN₆O₃
MW	455
InChIKey	DVFLYEYCMMLBTQ-YVYVMNHHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.42
logP	0.9123
PSA	173.17
MR	126.59
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.72666
PM7_Total_Energy_ev	-5308.78801
PM7_Electronic_Energy_ev	-47918.49373
PM7_Dipole_Debye	21.87252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.097
PM7_LUMO_Energy_ev	-5.768
PM7_COSMO_Area_square_ang	478.72
PM7_COSMO_Volue_cubic_ang	563.45
PM7_Electron_Affinity_ev	5.768
PM7_Ionization_Energy_ev	14.097
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-9.9325
PM7_Electronigativity_ev	9.9325
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	11.844705997118501
OPENEYE_Name	[(4~{S},5~{S})-4-[[(2~{S})-1-[(2~{R})-2-azaniumyl-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-6-chloro-5-hydroxy-hexyl]-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCC[NH+]=C(N)N)C(CCl)O)[NH3+]
Canonical_SMILES	ClC[C@H]([C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])CCC[NH]=C(N)N)O
InChI	1/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+2/fC21H35ClN6O3/h23,26-27H,24-25H2/q+2
InChI_3D	1S/C21H34ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,26,29H,4-5,8-13,23-25H2,(H,27,30)/p+1/t15-,16+,17+,18-/m1/s1
AuxInfo	1/1/N:1,2,3,15,10,4,5,16,11,17,12,14,18,6,19,20,13,21,7,8,9,31,27,24,25,22,26,23,30,28,29/E:(2,3)(6,7)(24,25)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s6;;s15;s15;;s8s14;s16;s18s20;d9s17;s8s12s13;s9;s9;s7s20;s19;d7;d8;s21;s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s25;s25;s26;s27;s27;s30;s22;s27;/rC:1.6324,6.5174,0;2.1362,5.6536,0;.6323,6.5188,0;1.635,4.7823,0;.1311,5.6475,0;.6298,4.7749,0;2.9108,.2372,0;.4993,2.5426,0;2.8795,-5.6272,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.1312,3.9081,0;3.1098,-2.9915,0;3.5181,-2.0786,0;2.7014,-3.9043,0;5.2476,-.6613,0;-.3675,3.0413,0;3.9264,-1.1658,0;4.3347,-.253,0;2.2931,-4.8171,0;.5008,1.5426,0;2.4712,-6.54,0;3.8742,-5.5244,0;3.0136,-.7575,0;-1.2343,3.54,0;3.7208,.8236,0;1.3645,3.0439,0;4.743,.6599,0;6.1604,-1.0696,0;1.8817,6.9508,0;2.6362,5.6551,0;.3823,6.9518,0;1.8869,4.3504,0;-.3689,5.6482,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.5646,3.6587,0;-.3022,4.1574,0;2.6533,-2.7873,0;3.5662,-3.1956,0;3.9745,-2.2828,0;3.0617,-1.8745,0;2.245,-3.7001,0;3.1578,-4.1085,0;5.4517,-.2049,0;5.0434,-1.1177,0;-.6169,2.6079,0;4.3828,-1.37,0;3.8783,-.0488,0;2.7643,-6.945,0;1.9738,-6.5914,0;4.1674,-5.9294,0;4.0783,-5.068,0;2.6085,-1.0507,0;-1.6677,3.7893,0;-.985,3.9733,0;5.2404,.7113,0;1.7958,-4.8685,0;-1.4836,3.1066,0;
Duplicates	DB06841_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p7.sdf