CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09194_p0 (8842)

Formula C₁₉H₂₈ClN₅O

MW 377.92

InChIKey IZBNNCFOBMGTQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.4957

PSA 46.3

MR 113.996

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.18427

PM7_Total_Energy_ev -4203.94077

PM7_Electronic_Energy_ev -35335.09549

PM7_Dipole_Debye 6.54526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 399.73

PM7_COSMO_Volue_cubic_ang 471.72

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.0325

PM7_Electronigativity_ev 4.0325

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 1.9646074966775402

OPENEYE_Name 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one

SMILES c1cc(cc(c1)Cl)N2CCN(CC2)CCCn3c(=O)n(c(n3)CC)CC

Canonical_SMILES CCn1c(CC)nn(c1=O)CCCN1CCN(CC1)c1cccc(c1)Cl

InChI 1/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3

InChI_3D 1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3

AuxInfo 1/0/N:13,14,15,17,1,16,3,2,19,18,11,12,9,10,4,6,5,7,8,26,20,24,21,22,23,25/E:(11,12)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s9;s10;;;s7s13;;s14;s16;s16;d7;s5s9s10;s7s8s17;s8s18s20;s11s12s19;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;.8674,-1.4976,0;-.0069,-3.0066,0;4.4108,4.0109,0;3.457,2.7044,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.032,5.1821,0;6.0239,1.8293,0;5.2214,4.5965,0;.8674,3.5126,0;5.2166,2.4194,0;1.8674,3.5126,0;.8674,2.5126,0;3.4594,4.3242,0;.8674,-.4976,0;4.4092,3.0094,0;2.8674,3.5126,0;.8674,1.5126,0;3.1469,1.7537,0;-.8722,-3.5079,0;2.1708,-3.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.7392,5.5874,0;6.4373,5.4749,0;6.3248,4.7768,0;6.319,2.233,0;5.7289,1.4256,0;6.4276,1.5342,0;4.9286,5.0018,0;5.5142,4.1912,0;.3674,3.5126,0;.8674,4.0126,0;4.9215,2.0157,0;5.5116,2.823,0;1.8674,4.0126,0;1.8674,3.0126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates DB09194_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p0.sdf

Formula	C₁₉H₂₈ClN₅O
MW	377.92
InChIKey	IZBNNCFOBMGTQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.4957
PSA	46.3
MR	113.996
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.18427
PM7_Total_Energy_ev	-4203.94077
PM7_Electronic_Energy_ev	-35335.09549
PM7_Dipole_Debye	6.54526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	399.73
PM7_COSMO_Volue_cubic_ang	471.72
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.0325
PM7_Electronigativity_ev	4.0325
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	1.9646074966775402
OPENEYE_Name	2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1)Cl)N2CCN(CC2)CCCn3c(=O)n(c(n3)CC)CC
Canonical_SMILES	CCn1c(CC)nn(c1=O)CCCN1CCN(CC1)c1cccc(c1)Cl
InChI	1/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3
InChI_3D	1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3
AuxInfo	1/0/N:13,14,15,17,1,16,3,2,19,18,11,12,9,10,4,6,5,7,8,26,20,24,21,22,23,25/E:(11,12)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s9;s10;;;s7s13;;s14;s16;s16;d7;s5s9s10;s7s8s17;s8s18s20;s11s12s19;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;.8674,-1.4976,0;-.0069,-3.0066,0;4.4108,4.0109,0;3.457,2.7044,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.032,5.1821,0;6.0239,1.8293,0;5.2214,4.5965,0;.8674,3.5126,0;5.2166,2.4194,0;1.8674,3.5126,0;.8674,2.5126,0;3.4594,4.3242,0;.8674,-.4976,0;4.4092,3.0094,0;2.8674,3.5126,0;.8674,1.5126,0;3.1469,1.7537,0;-.8722,-3.5079,0;2.1708,-3.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.7392,5.5874,0;6.4373,5.4749,0;6.3248,4.7768,0;6.319,2.233,0;5.7289,1.4256,0;6.4276,1.5342,0;4.9286,5.0018,0;5.5142,4.1912,0;.3674,3.5126,0;.8674,4.0126,0;4.9215,2.0157,0;5.5116,2.823,0;1.8674,4.0126,0;1.8674,3.0126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	DB09194_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p0.sdf