CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34977_p7 (11399)

Formula C₁₅H₁₇Cl₃N₅

MW 373.69

InChIKey PDOCBJADCWMDGL-NNVRCDICNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.2361

PSA 59.48

MR 104.125

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.60772

PM7_Total_Energy_ev -3796.65513

PM7_Electronic_Energy_ev -28210.21165

PM7_Dipole_Debye 28.67668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.602

PM7_LUMO_Energy_ev -4.146

PM7_COSMO_Area_square_ang 357.01

PM7_COSMO_Volue_cubic_ang 407.71

PM7_Electron_Affinity_ev 4.146

PM7_Ionization_Energy_ev 11.602

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -7.874

PM7_Electronigativity_ev 7.874

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 8.315434012875537

OPENEYE_Name 2-(4-methylpiperazin-4-ium-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine

SMILES c1c(c(c(cc1Cl)Cl)Cl)c2cnc(nc2N)N3CC[NH+](CC3)C

Canonical_SMILES Clc1cc(Cl)c(c(c1)c1cnc(nc1N)N1CC[NH+](CC1)C)Cl

InChI 1/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)/p+1/fC15H17Cl3N5/h22H,19H2/q+1

InChI_3D 1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)/p+1

AuxInfo 1/1/N:15,13,14,11,12,1,2,3,6,4,5,7,8,9,10,21,22,23,20,16,17,19,18/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNN+NClClClHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;s1d2;s2;s4d7;s5;;;;s11;s12;;s3d10;d9s10;s10s11s12;s13s14s15;s9;s6;s7;s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s20;s20;s19;/rC:-1.51,-1.8823,0;-3.245,-1.8898,0;0,1.0051,0;-1.5143,-.8771,0;;-2.3753,-2.3835,0;-3.2493,-.8846,0;-2.384,-.3732,0;.8674,-.4976,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;6.068,2.1905,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;.8674,-1.4976,0;-2.371,-3.3835,0;-4.119,-.3909,0;-2.3884,.6268,0;-1.0762,-2.131,0;-3.6765,-2.1423,0;-.4337,1.2538,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.1572,2.6825,0;5.9788,1.6985,0;6.56,2.1013,0;1.3004,-1.7476,0;.4344,-1.7476,0;4.5175,2.9723,0;

Duplicates ChEBI34977_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p7.sdf

Formula	C₁₅H₁₇Cl₃N₅
MW	373.69
InChIKey	PDOCBJADCWMDGL-NNVRCDICNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.2361
PSA	59.48
MR	104.125
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.60772
PM7_Total_Energy_ev	-3796.65513
PM7_Electronic_Energy_ev	-28210.21165
PM7_Dipole_Debye	28.67668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.602
PM7_LUMO_Energy_ev	-4.146
PM7_COSMO_Area_square_ang	357.01
PM7_COSMO_Volue_cubic_ang	407.71
PM7_Electron_Affinity_ev	4.146
PM7_Ionization_Energy_ev	11.602
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-7.874
PM7_Electronigativity_ev	7.874
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	8.315434012875537
OPENEYE_Name	2-(4-methylpiperazin-4-ium-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine
SMILES	c1c(c(c(cc1Cl)Cl)Cl)c2cnc(nc2N)N3CC[NH+](CC3)C
Canonical_SMILES	Clc1cc(Cl)c(c(c1)c1cnc(nc1N)N1CC[NH+](CC1)C)Cl
InChI	1/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)/p+1/fC15H17Cl3N5/h22H,19H2/q+1
InChI_3D	1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)/p+1
AuxInfo	1/1/N:15,13,14,11,12,1,2,3,6,4,5,7,8,9,10,21,22,23,20,16,17,19,18/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNN+NClClClHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;s1d2;s2;s4d7;s5;;;;s11;s12;;s3d10;d9s10;s10s11s12;s13s14s15;s9;s6;s7;s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s20;s20;s19;/rC:-1.51,-1.8823,0;-3.245,-1.8898,0;0,1.0051,0;-1.5143,-.8771,0;;-2.3753,-2.3835,0;-3.2493,-.8846,0;-2.384,-.3732,0;.8674,-.4976,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;6.068,2.1905,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;.8674,-1.4976,0;-2.371,-3.3835,0;-4.119,-.3909,0;-2.3884,.6268,0;-1.0762,-2.131,0;-3.6765,-2.1423,0;-.4337,1.2538,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.1572,2.6825,0;5.9788,1.6985,0;6.56,2.1013,0;1.3004,-1.7476,0;.4344,-1.7476,0;4.5175,2.9723,0;
Duplicates	ChEBI34977_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p7.sdf