CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16627_p7 (13055)

Formula C₂₄H₃₁Cl₂FN₃O₃

MW 499.43

InChIKey YQZNKYXGZSVEHI-IDJWTKMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 2.9442

PSA 86.28

MR 131.167

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.85203

PM7_Total_Energy_ev -5804.52681

PM7_Electronic_Energy_ev -54696.46067

PM7_Dipole_Debye 15.34357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.933

PM7_LUMO_Energy_ev -3.705

PM7_COSMO_Area_square_ang 447.1

PM7_COSMO_Volue_cubic_ang 607.11

PM7_Electron_Affinity_ev 3.705

PM7_Ionization_Energy_ev 10.933

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -7.319

PM7_Electronigativity_ev 7.319

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 7.411145683453237

OPENEYE_Name [(1~{S})-1-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-2-[[(1~{S})-2-ethoxy-1-[(4-fluorophenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)OCC)Cc2ccc(cc2)F)[NH3+])N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)OCC)Cc1ccc(cc1)F)[NH3+])CCCl

InChI 1/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/p+1/fC24H31Cl2FN3O3/h28-29H/q+1

InChI_3D 1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/p+1/t21-,22-/m0/s1

AuxInfo 1/1/N:15,20,3,4,1,2,7,8,5,6,21,22,18,19,16,17,9,10,12,11,23,24,13,14,32,33,31,25,26,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9;s10;;;s15;s18;s19;s13s16;s14s17;s23;s13s24;s11s18s19;d13;d14;s14s20;s12;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-4.9975,-3.7335,0;-4.9975,-1.9985,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0027,-3.7335,0;-6.0027,-1.9985,0;;-4.5,-2.866,0;0,2.0104,0;-6.5104,-2.866,0;-1,-2,0;-2.5,-3.866,0;-3.366,-6.366,0;0,-1,0;-3.5,-2.866,0;-.866,3.5104,0;.866,3.5104,0;-3.366,-5.366,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,-2,0;-2.5,-2.866,0;1,-2,0;-1.5,-2.866,0;0,3.0104,0;-1.5,-1.134,0;-1.634,-4.366,0;-3.366,-4.366,0;-7.5104,-2.866,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7469,-4.1662,0;-4.7469,-1.5659,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2514,-4.1673,0;-6.2514,-1.5648,0;-3.866,-6.366,0;-2.866,-6.366,0;-3.366,-6.866,0;-.5,-1,0;.5,-1,0;-3.5,-2.366,0;-3.5,-3.366,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-2.866,-5.366,0;-3.866,-5.366,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;0,-2.5,0;-2.5,-2.366,0;1,-1.5,0;1,-2.5,0;-1.25,-3.299,0;1.5,-2,0;

Duplicates DB16627_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p7.sdf

Formula	C₂₄H₃₁Cl₂FN₃O₃
MW	499.43
InChIKey	YQZNKYXGZSVEHI-IDJWTKMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	2.9442
PSA	86.28
MR	131.167
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.85203
PM7_Total_Energy_ev	-5804.52681
PM7_Electronic_Energy_ev	-54696.46067
PM7_Dipole_Debye	15.34357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.933
PM7_LUMO_Energy_ev	-3.705
PM7_COSMO_Area_square_ang	447.1
PM7_COSMO_Volue_cubic_ang	607.11
PM7_Electron_Affinity_ev	3.705
PM7_Ionization_Energy_ev	10.933
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-7.319
PM7_Electronigativity_ev	7.319
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	7.411145683453237
OPENEYE_Name	[(1~{S})-1-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-2-[[(1~{S})-2-ethoxy-1-[(4-fluorophenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)OCC)Cc2ccc(cc2)F)[NH3+])N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)OCC)Cc1ccc(cc1)F)[NH3+])CCCl
InChI	1/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/p+1/fC24H31Cl2FN3O3/h28-29H/q+1
InChI_3D	1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/p+1/t21-,22-/m0/s1
AuxInfo	1/1/N:15,20,3,4,1,2,7,8,5,6,21,22,18,19,16,17,9,10,12,11,23,24,13,14,32,33,31,25,26,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9;s10;;;s15;s18;s19;s13s16;s14s17;s23;s13s24;s11s18s19;d13;d14;s14s20;s12;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-4.9975,-3.7335,0;-4.9975,-1.9985,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0027,-3.7335,0;-6.0027,-1.9985,0;;-4.5,-2.866,0;0,2.0104,0;-6.5104,-2.866,0;-1,-2,0;-2.5,-3.866,0;-3.366,-6.366,0;0,-1,0;-3.5,-2.866,0;-.866,3.5104,0;.866,3.5104,0;-3.366,-5.366,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,-2,0;-2.5,-2.866,0;1,-2,0;-1.5,-2.866,0;0,3.0104,0;-1.5,-1.134,0;-1.634,-4.366,0;-3.366,-4.366,0;-7.5104,-2.866,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7469,-4.1662,0;-4.7469,-1.5659,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2514,-4.1673,0;-6.2514,-1.5648,0;-3.866,-6.366,0;-2.866,-6.366,0;-3.366,-6.866,0;-.5,-1,0;.5,-1,0;-3.5,-2.366,0;-3.5,-3.366,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-2.866,-5.366,0;-3.866,-5.366,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;0,-2.5,0;-2.5,-2.366,0;1,-1.5,0;1,-2.5,0;-1.25,-3.299,0;1.5,-2,0;
Duplicates	DB16627_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p7.sdf