CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14763_p7 (12010)

Formula C₁₁H₁₆ClN₅

MW 253.73

InChIKey QMNFFXRFOJIOKZ-SGRVNOPDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 2.2907

PSA 102.98

MR 82.3012

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 429.82731

PM7_Total_Energy_ev -2747.78384

PM7_Electronic_Energy_ev -19222.60616

PM7_Dipole_Debye 20.08815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.442

PM7_LUMO_Energy_ev -8.911

PM7_COSMO_Area_square_ang 261.8

PM7_COSMO_Volue_cubic_ang 293.39

PM7_Electron_Affinity_ev 8.911

PM7_Ionization_Energy_ev 15.442

PM7_Energy_Gap_ev 6.531

PM7_Global_Hardness_ev 3.2655

PM7_Global_Softness_ev 0.3062318174858368

PM7_Chemical_Potential_ev -12.1765

PM7_Electronigativity_ev 12.1765

PM7_Back_Donation_Energy_ev -0.816375

PM7_Electrophilicity_ev 22.702059753483386

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

SMILES c1cc(ccc1N2C(=[NH+]C(=[NH+]C2(C)C)N)N)Cl

Canonical_SMILES Clc1ccc(cc1)N1C(=[NH]C(=[NH]C1(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)/p+2/fC11H16ClN5/h15-16H,13-14H2/q+2

InChI_3D 1S/C11H16ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6,15-16H,13-14H2,1-2H3

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:33nCCCCCCCCCCCN+N+NNNClHHHHHHHHHHHHHHHH/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;s12;s13;/rC:4.1146,-1.3811,0;3.2449,-2.8824,0;4.9844,-1.885,0;4.1147,-3.3863,0;3.2493,-1.8824,0;4.9889,-2.8901,0;;.8675,-1.5027,0;1.735,0,0;2.34,1.6421,0;2.7195,-.1756,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;5.8542,-3.3914,0;4.1146,-.8811,0;2.8112,-3.1312,0;5.417,-1.6343,0;4.1125,-3.8863,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;2.8073,.3166,0;2.6317,-.6678,0;3.2117,-.2634,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;.8675,1.0077,0;-.4326,-1.2558,0;

Duplicates DB14763_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p7.sdf

Formula	C₁₁H₁₆ClN₅
MW	253.73
InChIKey	QMNFFXRFOJIOKZ-SGRVNOPDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	2.2907
PSA	102.98
MR	82.3012
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	429.82731
PM7_Total_Energy_ev	-2747.78384
PM7_Electronic_Energy_ev	-19222.60616
PM7_Dipole_Debye	20.08815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.442
PM7_LUMO_Energy_ev	-8.911
PM7_COSMO_Area_square_ang	261.8
PM7_COSMO_Volue_cubic_ang	293.39
PM7_Electron_Affinity_ev	8.911
PM7_Ionization_Energy_ev	15.442
PM7_Energy_Gap_ev	6.531
PM7_Global_Hardness_ev	3.2655
PM7_Global_Softness_ev	0.3062318174858368
PM7_Chemical_Potential_ev	-12.1765
PM7_Electronigativity_ev	12.1765
PM7_Back_Donation_Energy_ev	-0.816375
PM7_Electrophilicity_ev	22.702059753483386
OPENEYE_Name	1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-3,5-diium-2,4-diamine
SMILES	c1cc(ccc1N2C(=[NH+]C(=[NH+]C2(C)C)N)N)Cl
Canonical_SMILES	Clc1ccc(cc1)N1C(=[NH]C(=[NH]C1(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)/p+2/fC11H16ClN5/h15-16H,13-14H2/q+2
InChI_3D	1S/C11H16ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6,15-16H,13-14H2,1-2H3
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:33nCCCCCCCCCCCN+N+NNNClHHHHHHHHHHHHHHHH/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;s12;s13;/rC:4.1146,-1.3811,0;3.2449,-2.8824,0;4.9844,-1.885,0;4.1147,-3.3863,0;3.2493,-1.8824,0;4.9889,-2.8901,0;;.8675,-1.5027,0;1.735,0,0;2.34,1.6421,0;2.7195,-.1756,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;5.8542,-3.3914,0;4.1146,-.8811,0;2.8112,-3.1312,0;5.417,-1.6343,0;4.1125,-3.8863,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;2.8073,.3166,0;2.6317,-.6678,0;3.2117,-.2634,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;.8675,1.0077,0;-.4326,-1.2558,0;
Duplicates	DB14763_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14763_p7.sdf