CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14763_p0 (12009)

Formula C₁₁H₁₄ClN₅

MW 251.72

InChIKey QMNFFXRFOJIOKZ-AONCVQJMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.8623

PSA 80

MR 80.3758

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.94138

PM7_Total_Energy_ev -2737.53092

PM7_Electronic_Energy_ev -18513.84688

PM7_Dipole_Debye 2.52161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 257.71

PM7_COSMO_Volue_cubic_ang 289.39

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 2.809460234514402

OPENEYE_Name 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

SMILES c1cc(ccc1N2C(=NC(=NC2(C)C)N)N)Cl

Canonical_SMILES Clc1ccc(cc1)N1C(=NC(=NC1(C)C)N)N

InChI 1/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)/f/h13-14H2

InChI_3D 1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)

AuxInfo 1/1/N:10,11,3,4,1,2,6,5,7,8,9,17,15,16,13,12,14/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;d7s9;s7d8;s5s8s9;s7;s8;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s15;s15;s16;s16;/rC:-.8675,4.2579,0;.8675,4.2579,0;-.8675,5.2631,0;.8675,5.2631,0;0,3.7604,0;0,5.7708,0;;-.8675,1.5027,0;.8675,1.5027,0;1.2132,2.441,0;2.5903,1.1954,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;0,6.7708,0;-1.3001,4.0073,0;1.3002,4.0073,0;-1.3012,5.5118,0;1.3012,5.5118,0;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;.433,-1.25,0;-.433,-1.25,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates DB14763_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p0.sdf

Formula	C₁₁H₁₄ClN₅
MW	251.72
InChIKey	QMNFFXRFOJIOKZ-AONCVQJMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.8623
PSA	80
MR	80.3758
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.94138
PM7_Total_Energy_ev	-2737.53092
PM7_Electronic_Energy_ev	-18513.84688
PM7_Dipole_Debye	2.52161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	257.71
PM7_COSMO_Volue_cubic_ang	289.39
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	2.809460234514402
OPENEYE_Name	1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILES	c1cc(ccc1N2C(=NC(=NC2(C)C)N)N)Cl
Canonical_SMILES	Clc1ccc(cc1)N1C(=NC(=NC1(C)C)N)N
InChI	1/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)/f/h13-14H2
InChI_3D	1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
AuxInfo	1/1/N:10,11,3,4,1,2,6,5,7,8,9,17,15,16,13,12,14/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;d7s9;s7d8;s5s8s9;s7;s8;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s15;s15;s16;s16;/rC:-.8675,4.2579,0;.8675,4.2579,0;-.8675,5.2631,0;.8675,5.2631,0;0,3.7604,0;0,5.7708,0;;-.8675,1.5027,0;.8675,1.5027,0;1.2132,2.441,0;2.5903,1.1954,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;0,6.7708,0;-1.3001,4.0073,0;1.3002,4.0073,0;-1.3012,5.5118,0;1.3012,5.5118,0;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;.433,-1.25,0;-.433,-1.25,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	DB14763_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p0.sdf