CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05412_p0 (5423)

Formula C₂₇H₃₀ClFN₄O₃

MW 513.01

InChIKey ZMELOYOKMZBMRB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.69

logP 3.8525

PSA 65.86

MR 146.104

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.85031

PM7_Total_Energy_ev -6084.0364

PM7_Electronic_Energy_ev -55989.60653

PM7_Dipole_Debye 7.32239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 494.52

PM7_COSMO_Volue_cubic_ang 614.35

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.087317291746396

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

SMILES c1cc(ccc1CN2CC(N(CC2C)C(=O)c3cc4c(cn(c4cc3Cl)C)C(=O)C(=O)N(C)C)C)F

Canonical_SMILES Fc1ccc(cc1)CN1C[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

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/t16-,17+/m0/s1

AuxInfo 1/0/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)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7248,-6.0102,0;.0102,-6.0077,0;-1.7234,-7.0154,0;.0116,-7.0129,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;-.8581,-5.5114,0;1.736,1.0058,0;-.8552,-7.5218,0;0,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.9809,-1.4715,0;.0043,-2.0075,0;-1.7291,-3.0151,0;.0057,-3.0126,0;-1.7305,-2.01,0;.9904,-2.8384,0;-3.4529,-2.3197,0;3.0028,2.268,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.8595,-4.5114,0;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;-.8537,-8.5218,0;-.8675,1.5032,0;-2.1579,-5.7602,0;.4424,-5.7564,0;-2.1568,-7.2647,0;.4457,-7.261,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;.4966,-2.0946,0;.1764,-1.5381,0;-2.2217,-2.9294,0;-1.8985,-3.4855,0;.1766,-3.4825,0;-1.904,-1.5411,0;1.0775,-3.3308,0;.9034,-2.3461,0;1.4828,-2.7513,0;-3.3644,-2.8118,0;-3.5414,-1.8276,0;-3.945,-2.4082,0;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;-.3595,-4.5107,0;-1.3595,-4.5122,0;

Duplicates DB05412_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p0.sdf

Formula	C₂₇H₃₀ClFN₄O₃
MW	513.01
InChIKey	ZMELOYOKMZBMRB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.69
logP	3.8525
PSA	65.86
MR	146.104
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.85031
PM7_Total_Energy_ev	-6084.0364
PM7_Electronic_Energy_ev	-55989.60653
PM7_Dipole_Debye	7.32239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	494.52
PM7_COSMO_Volue_cubic_ang	614.35
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.087317291746396
OPENEYE_Name	2-[6-chloro-5-[(2~{R},4~{R},5~{S})-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperazine-1-carbonyl]-1-methyl-indol-3-yl]-~{N},~{N}-dimethyl-2-oxo-acetamide
SMILES	c1cc(ccc1CN2CC(N(CC2C)C(=O)c3cc4c(cn(c4cc3Cl)C)C(=O)C(=O)N(C)C)C)F
Canonical_SMILES	Fc1ccc(cc1)CN1C[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
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/t16-,17+/m0/s1
AuxInfo	1/0/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)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7248,-6.0102,0;.0102,-6.0077,0;-1.7234,-7.0154,0;.0116,-7.0129,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;-.8581,-5.5114,0;1.736,1.0058,0;-.8552,-7.5218,0;0,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.9809,-1.4715,0;.0043,-2.0075,0;-1.7291,-3.0151,0;.0057,-3.0126,0;-1.7305,-2.01,0;.9904,-2.8384,0;-3.4529,-2.3197,0;3.0028,2.268,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.8595,-4.5114,0;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;-.8537,-8.5218,0;-.8675,1.5032,0;-2.1579,-5.7602,0;.4424,-5.7564,0;-2.1568,-7.2647,0;.4457,-7.261,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;.4966,-2.0946,0;.1764,-1.5381,0;-2.2217,-2.9294,0;-1.8985,-3.4855,0;.1766,-3.4825,0;-1.904,-1.5411,0;1.0775,-3.3308,0;.9034,-2.3461,0;1.4828,-2.7513,0;-3.3644,-2.8118,0;-3.5414,-1.8276,0;-3.945,-2.4082,0;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;-.3595,-4.5107,0;-1.3595,-4.5122,0;
Duplicates	DB05412_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05412_p0.sdf