CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07857_p7 (7357)

Formula C₁₇H₁₇ClN₃

MW 298.79

InChIKey HWVGILTYGZFGLR-RXKBLRGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.1039

PSA 56.32

MR 87.2588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.92046

PM7_Total_Energy_ev -3135.06433

PM7_Electronic_Energy_ev -22432.39624

PM7_Dipole_Debye 17.29875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.722

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 321.87

PM7_COSMO_Volue_cubic_ang 359.5

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 11.722

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -7.7405

PM7_Electronigativity_ev 7.7405

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 7.524217035037046

OPENEYE_Name [(2~{R})-2-(4-chlorophenyl)-2-[4-(1~{H}-pyrazol-4-yl)phenyl]ethyl]ammonium

SMILES c1cc(ccc1c2cn[nH]c2)C(c3ccc(cc3)Cl)C[NH3+]

Canonical_SMILES [NH3+]C[C@@H](c1ccc(cc1)Cl)c1ccc(cc1)c1c[nH]nc1

InChI 1/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/p+1/fC17H17ClN3/h19-20H/q+1

InChI_3D 1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/p+1/t17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,16,9,10,11,13,14,12,15,17,21,20,18,19/E:(1,2)(3,4)(5,6)(7,8)(10,11)(20,21)/F:1,2,3,4,5,6,7,8,16,10,9,11,13,14,12,15,17,21,20,19,18/E:(1,2)(3,4)(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;;s13s14s16;d9;s10s18;s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s19;s20;s20;s20;/rC:-1.5829,-.6995,0;-.1806,-1.7212,0;-2.1749,-1.512,0;-.7726,-2.5336,0;-4.8277,-5.1533,0;-3.4254,-6.1749,0;-5.4196,-5.9657,0;-4.0173,-6.9874,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-3.8336,-5.262,0;-5.0174,-6.8869,0;-3.6114,-3.2587,0;-2.8031,-3.8476,0;.5008,1.5426,0;1.3133,.9518,0;-4.4196,-2.6699,0;-5.6063,-7.6951,0;-1.7851,-.2422,0;.3166,-1.7734,0;-2.6719,-1.4576,0;-.5684,-2.9901,0;-5.0298,-4.6959,0;-2.9282,-6.2271,0;-5.9167,-5.9113,0;-3.8132,-7.4438,0;-.7821,1.1061,0;1.2949,-.4049,0;-3.317,-2.8546,0;-3.9058,-3.6628,0;-2.399,-4.142,0;1.789,1.1056,0;-4.1252,-2.2658,0;-4.7141,-3.074,0;-4.8238,-2.3755,0;

Duplicates DB07857_p7;DB07858_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p7.sdf

Formula	C₁₇H₁₇ClN₃
MW	298.79
InChIKey	HWVGILTYGZFGLR-RXKBLRGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.1039
PSA	56.32
MR	87.2588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.92046
PM7_Total_Energy_ev	-3135.06433
PM7_Electronic_Energy_ev	-22432.39624
PM7_Dipole_Debye	17.29875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.722
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	321.87
PM7_COSMO_Volue_cubic_ang	359.5
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	11.722
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-7.7405
PM7_Electronigativity_ev	7.7405
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	7.524217035037046
OPENEYE_Name	[(2~{R})-2-(4-chlorophenyl)-2-[4-(1~{H}-pyrazol-4-yl)phenyl]ethyl]ammonium
SMILES	c1cc(ccc1c2cn[nH]c2)C(c3ccc(cc3)Cl)C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H](c1ccc(cc1)Cl)c1ccc(cc1)c1c[nH]nc1
InChI	1/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/p+1/fC17H17ClN3/h19-20H/q+1
InChI_3D	1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/p+1/t17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,16,9,10,11,13,14,12,15,17,21,20,18,19/E:(1,2)(3,4)(5,6)(7,8)(10,11)(20,21)/F:1,2,3,4,5,6,7,8,16,10,9,11,13,14,12,15,17,21,20,19,18/E:(1,2)(3,4)(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;;s13s14s16;d9;s10s18;s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s19;s20;s20;s20;/rC:-1.5829,-.6995,0;-.1806,-1.7212,0;-2.1749,-1.512,0;-.7726,-2.5336,0;-4.8277,-5.1533,0;-3.4254,-6.1749,0;-5.4196,-5.9657,0;-4.0173,-6.9874,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-3.8336,-5.262,0;-5.0174,-6.8869,0;-3.6114,-3.2587,0;-2.8031,-3.8476,0;.5008,1.5426,0;1.3133,.9518,0;-4.4196,-2.6699,0;-5.6063,-7.6951,0;-1.7851,-.2422,0;.3166,-1.7734,0;-2.6719,-1.4576,0;-.5684,-2.9901,0;-5.0298,-4.6959,0;-2.9282,-6.2271,0;-5.9167,-5.9113,0;-3.8132,-7.4438,0;-.7821,1.1061,0;1.2949,-.4049,0;-3.317,-2.8546,0;-3.9058,-3.6628,0;-2.399,-4.142,0;1.789,1.1056,0;-4.1252,-2.2658,0;-4.7141,-3.074,0;-4.8238,-2.3755,0;
Duplicates	DB07857_p7;DB07858_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07857_p7.sdf