CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16627_p0 (13054)

Formula C₂₄H₃₀Cl₂FN₃O₃

MW 498.43

InChIKey YQZNKYXGZSVEHI-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.3613

PSA 84.66

MR 129.909

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.99882

PM7_Total_Energy_ev -5797.55529

PM7_Electronic_Energy_ev -54056.58383

PM7_Dipole_Debye 4.75042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -0.096

PM7_COSMO_Area_square_ang 445.62

PM7_COSMO_Volue_cubic_ang 606.72

PM7_Electron_Affinity_ev 0.096

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.272

PM7_Electronigativity_ev 4.272

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.185103448275862

OPENEYE_Name ethyl (2~{S})-2-[[(2~{S})-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)OCC)Cc2ccc(cc2)F)N)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)OCC)Cc1ccc(cc1)F)N)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)/f/h29H

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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-6.9975,0;-.0015,-6.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-8.0027,0;-.0015,-8.0027,0;;.866,-6.5,0;0,2.0104,0;.866,-8.5104,0;0,-3,0;1.866,-4.5,0;4.366,-5.366,0;0,-1,0;.866,-5.5,0;-.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;.866,-4.5,0;-1,-2,0;.866,-3.5,0;0,3.0104,0;-.866,-3.5,0;2.366,-3.634,0;2.366,-5.366,0;.866,-9.5104,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-6.7469,0;-.4341,-6.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-8.2514,0;-.4352,-8.2514,0;4.366,-5.866,0;4.366,-4.866,0;4.866,-5.366,0;.5,-1,0;-.5,-1,0;.366,-5.5,0;1.366,-5.5,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;3.366,-4.866,0;3.366,-5.866,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;.5,-2,0;.366,-4.5,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;

Duplicates DB16627_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p0.sdf

Formula	C₂₄H₃₀Cl₂FN₃O₃
MW	498.43
InChIKey	YQZNKYXGZSVEHI-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.3613
PSA	84.66
MR	129.909
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.99882
PM7_Total_Energy_ev	-5797.55529
PM7_Electronic_Energy_ev	-54056.58383
PM7_Dipole_Debye	4.75042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-0.096
PM7_COSMO_Area_square_ang	445.62
PM7_COSMO_Volue_cubic_ang	606.72
PM7_Electron_Affinity_ev	0.096
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.272
PM7_Electronigativity_ev	4.272
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.185103448275862
OPENEYE_Name	ethyl (2~{S})-2-[[(2~{S})-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)OCC)Cc2ccc(cc2)F)N)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)OCC)Cc1ccc(cc1)F)N)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)/f/h29H
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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-6.9975,0;-.0015,-6.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-8.0027,0;-.0015,-8.0027,0;;.866,-6.5,0;0,2.0104,0;.866,-8.5104,0;0,-3,0;1.866,-4.5,0;4.366,-5.366,0;0,-1,0;.866,-5.5,0;-.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;.866,-4.5,0;-1,-2,0;.866,-3.5,0;0,3.0104,0;-.866,-3.5,0;2.366,-3.634,0;2.366,-5.366,0;.866,-9.5104,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-6.7469,0;-.4341,-6.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-8.2514,0;-.4352,-8.2514,0;4.366,-5.866,0;4.366,-4.866,0;4.866,-5.366,0;.5,-1,0;-.5,-1,0;.366,-5.5,0;1.366,-5.5,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;3.366,-4.866,0;3.366,-5.866,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;.5,-2,0;.366,-4.5,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;
Duplicates	DB16627_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16627_p0.sdf