CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05412_p7 (5424)

Formula C₂₇H₃₁ClFN₄O₃

MW 514.02

InChIKey ZMELOYOKMZBMRB-JUNFBBEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

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 1

XLogP3 0

XLogP 3.69

logP 4.0667

PSA 67.06

MR 147.067

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.25743

PM7_Total_Energy_ev -6091.35263

PM7_Electronic_Energy_ev -56768.36469

PM7_Dipole_Debye 8.23251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.055

PM7_LUMO_Energy_ev -3.93

PM7_COSMO_Area_square_ang 493.66

PM7_COSMO_Volue_cubic_ang 616.44

PM7_Electron_Affinity_ev 3.93

PM7_Ionization_Energy_ev 11.055

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -7.4925

PM7_Electronigativity_ev 7.4925

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 7.878955263157895

OPENEYE_Name 2-[6-chloro-5-[(2~{R},4~{R},5~{S})-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperazin-4-ium-1-carbonyl]-1-methyl-indol-3-yl]-~{N},~{N}-dimethyl-2-oxo-acetamide

SMILES c1cc(ccc1C[NH+]2CC(N(CC2C)C(=O)c3cc4c(cn(c4cc3Cl)C)C(=O)C(=O)N(C)C)C)F

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1C[C@@H](C)N(C[C@@H]1C)C(=O)c1cc2c(cn(c2cc1Cl)C)C(=O)C(=O)N(C)C

InChI 1/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/p+1/fC27H31ClFN4O3/h32H/q+1

InChI_3D 1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/p+1/t16-,17+/m0/s1

AuxInfo 1/1/N:22,23,25,26,24,1,2,3,4,5,6,19,18,27,7,20,21,11,13,8,9,10,14,12,15,16,17,36,35,31,28,30,29,32,33,34/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s5;d7s8;s1d2;d6s8;s3d4;s6d9;s10;s9;s15;;;s18;s19;s20;s21;;;;s11;s7s12s24;s16s18s21;s19s20s27;s17s25s26;d15;d16;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;/rC:1.8975,-5.4323,0;.5722,-6.552,0;2.5463,-6.2001,0;1.2209,-7.3198,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;.9138,-5.6121,0;1.736,1.0058,0;2.2113,-7.1478,0;0,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.9809,-1.4715,0;.0043,-1.9976,0;-1.7291,-3.0052,0;.0057,-3.0027,0;-1.7305,-2.0001,0;.9899,-2.8257,0;-2.0722,-1.0603,0;3.0028,2.268,0;3.6207,-3.1657,0;5.268,-2.6306,0;.2684,-4.8482,0;2.6938,1.3169,0;-.8639,-1.5013,0;-.861,-3.5114,0;4.2899,-2.4226,0;2.3336,-2.0067,0;-1.732,-.0025,0;4.6501,-.7284,0;2.8566,-7.9117,0;-.8675,1.5032,0;2.0663,-4.9616,0;.08,-6.6398,0;3.0381,-6.1102,0;1.0501,-7.7897,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;.1737,-1.5272,0;.4969,-2.0833,0;-1.9012,-3.4746,0;-2.2214,-2.9181,0;.1792,-3.4716,0;-2.2229,-2.0872,0;1.0784,-3.3178,0;.9014,-2.3336,0;1.482,-2.7372,0;-2.5421,-1.2311,0;-1.6023,-.8895,0;-2.243,-.5904,0;2.5273,2.4225,0;3.1573,2.7435,0;3.4783,2.1135,0;3.9923,-3.5003,0;3.2492,-2.8311,0;3.2861,-3.5373,0;5.164,-3.1196,0;5.372,-2.1415,0;5.7571,-2.7345,0;-.1135,-5.1709,0;.6504,-4.5255,0;-1.1825,-3.8943,0;

Duplicates DB05412_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p7.sdf

Formula	C₂₇H₃₁ClFN₄O₃
MW	514.02
InChIKey	ZMELOYOKMZBMRB-JUNFBBEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
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	1
XLogP3	0
XLogP	3.69
logP	4.0667
PSA	67.06
MR	147.067
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.25743
PM7_Total_Energy_ev	-6091.35263
PM7_Electronic_Energy_ev	-56768.36469
PM7_Dipole_Debye	8.23251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.055
PM7_LUMO_Energy_ev	-3.93
PM7_COSMO_Area_square_ang	493.66
PM7_COSMO_Volue_cubic_ang	616.44
PM7_Electron_Affinity_ev	3.93
PM7_Ionization_Energy_ev	11.055
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-7.4925
PM7_Electronigativity_ev	7.4925
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	7.878955263157895
OPENEYE_Name	2-[6-chloro-5-[(2~{R},4~{R},5~{S})-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperazin-4-ium-1-carbonyl]-1-methyl-indol-3-yl]-~{N},~{N}-dimethyl-2-oxo-acetamide
SMILES	c1cc(ccc1C[NH+]2CC(N(CC2C)C(=O)c3cc4c(cn(c4cc3Cl)C)C(=O)C(=O)N(C)C)C)F
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1C[C@@H](C)N(C[C@@H]1C)C(=O)c1cc2c(cn(c2cc1Cl)C)C(=O)C(=O)N(C)C
InChI	1/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/p+1/fC27H31ClFN4O3/h32H/q+1
InChI_3D	1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/p+1/t16-,17+/m0/s1
AuxInfo	1/1/N:22,23,25,26,24,1,2,3,4,5,6,19,18,27,7,20,21,11,13,8,9,10,14,12,15,16,17,36,35,31,28,30,29,32,33,34/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s5;d7s8;s1d2;d6s8;s3d4;s6d9;s10;s9;s15;;;s18;s19;s20;s21;;;;s11;s7s12s24;s16s18s21;s19s20s27;s17s25s26;d15;d16;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;/rC:1.8975,-5.4323,0;.5722,-6.552,0;2.5463,-6.2001,0;1.2209,-7.3198,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;.9138,-5.6121,0;1.736,1.0058,0;2.2113,-7.1478,0;0,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.9809,-1.4715,0;.0043,-1.9976,0;-1.7291,-3.0052,0;.0057,-3.0027,0;-1.7305,-2.0001,0;.9899,-2.8257,0;-2.0722,-1.0603,0;3.0028,2.268,0;3.6207,-3.1657,0;5.268,-2.6306,0;.2684,-4.8482,0;2.6938,1.3169,0;-.8639,-1.5013,0;-.861,-3.5114,0;4.2899,-2.4226,0;2.3336,-2.0067,0;-1.732,-.0025,0;4.6501,-.7284,0;2.8566,-7.9117,0;-.8675,1.5032,0;2.0663,-4.9616,0;.08,-6.6398,0;3.0381,-6.1102,0;1.0501,-7.7897,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;.1737,-1.5272,0;.4969,-2.0833,0;-1.9012,-3.4746,0;-2.2214,-2.9181,0;.1792,-3.4716,0;-2.2229,-2.0872,0;1.0784,-3.3178,0;.9014,-2.3336,0;1.482,-2.7372,0;-2.5421,-1.2311,0;-1.6023,-.8895,0;-2.243,-.5904,0;2.5273,2.4225,0;3.1573,2.7435,0;3.4783,2.1135,0;3.9923,-3.5003,0;3.2492,-2.8311,0;3.2861,-3.5373,0;5.164,-3.1196,0;5.372,-2.1415,0;5.7571,-2.7345,0;-.1135,-5.1709,0;.6504,-4.5255,0;-1.1825,-3.8943,0;
Duplicates	DB05412_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p7.sdf