CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08734_p0 (8357)

Formula C₁₄H₁₈Cl₃N₅O₂

MW 394.69

InChIKey MJZJYWCQPMNPRM-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.2381

PSA 98.46

MR 106.87

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.42688

PM7_Total_Energy_ev -4282.77413

PM7_Electronic_Energy_ev -31030.74474

PM7_Dipole_Debye 1.79845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 378.97

PM7_COSMO_Volue_cubic_ang 424.34

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.2241786846275753

OPENEYE_Name 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

SMILES c1c(c(cc(c1Cl)Cl)Cl)OCCCON2C(=NC(=NC2(C)C)N)N

Canonical_SMILES NC1=NC(N(C(=N1)N)OCCCOc1cc(Cl)c(cc1Cl)Cl)(C)C

InChI 1/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)/f/h18-19H2

InChI_3D 1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)

AuxInfo 1/1/N:10,11,12,13,14,2,1,6,4,5,3,7,8,9,24,22,23,18,19,16,15,17,20,21/E:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCCCCNNNNNOOClClClHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;;s12;s12;d7s9;s7d8;s8s9;s7;s8;s3s13;s14s17;s4;s5;s6;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s19;s19;/rC:-5.1947,5.7629,0;-5.1978,3.7578,0;-4.3301,5.2604,0;-6.0653,5.2603,0;-4.3272,4.2604,0;-6.0712,4.2552,0;;-.8675,1.5027,0;.8675,1.5027,0;1.2132,2.441,0;2.5903,1.1954,0;-1.732,4.7604,0;-2.5981,5.2604,0;-.866,4.2604,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;-3.4641,5.7604,0;0,3.7604,0;-6.9298,5.7629,0;-3.4605,3.7616,0;-6.9372,3.7552,0;-5.194,6.2629,0;-5.1963,3.2578,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;2.6781,1.6877,0;3.0825,1.1076,0;2.5025,.7032,0;-1.9821,4.3274,0;-1.482,5.1934,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.116,3.8274,0;-.616,4.6934,0;.433,-1.25,0;-.433,-1.25,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates DB08734_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p0.sdf

Formula	C₁₄H₁₈Cl₃N₅O₂
MW	394.69
InChIKey	MJZJYWCQPMNPRM-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.2381
PSA	98.46
MR	106.87
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.42688
PM7_Total_Energy_ev	-4282.77413
PM7_Electronic_Energy_ev	-31030.74474
PM7_Dipole_Debye	1.79845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	378.97
PM7_COSMO_Volue_cubic_ang	424.34
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.2241786846275753
OPENEYE_Name	6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine
SMILES	c1c(c(cc(c1Cl)Cl)Cl)OCCCON2C(=NC(=NC2(C)C)N)N
Canonical_SMILES	NC1=NC(N(C(=N1)N)OCCCOc1cc(Cl)c(cc1Cl)Cl)(C)C
InChI	1/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)/f/h18-19H2
InChI_3D	1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
AuxInfo	1/1/N:10,11,12,13,14,2,1,6,4,5,3,7,8,9,24,22,23,18,19,16,15,17,20,21/E:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCCCCNNNNNOOClClClHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;;s12;s12;d7s9;s7d8;s8s9;s7;s8;s3s13;s14s17;s4;s5;s6;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s19;s19;/rC:-5.1947,5.7629,0;-5.1978,3.7578,0;-4.3301,5.2604,0;-6.0653,5.2603,0;-4.3272,4.2604,0;-6.0712,4.2552,0;;-.8675,1.5027,0;.8675,1.5027,0;1.2132,2.441,0;2.5903,1.1954,0;-1.732,4.7604,0;-2.5981,5.2604,0;-.866,4.2604,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;-3.4641,5.7604,0;0,3.7604,0;-6.9298,5.7629,0;-3.4605,3.7616,0;-6.9372,3.7552,0;-5.194,6.2629,0;-5.1963,3.2578,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;2.6781,1.6877,0;3.0825,1.1076,0;2.5025,.7032,0;-1.9821,4.3274,0;-1.482,5.1934,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.116,3.8274,0;-.616,4.6934,0;.433,-1.25,0;-.433,-1.25,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	DB08734_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p0.sdf