CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01131_s0_p0_t1 (1324)

Formula C₁₁H₁₈ClN₅

MW 255.75

InChIKey SSOLNOMRVKKSON-HLOXASQJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 3.6917

PSA 111.77

MR 74.6959

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 411.52669

PM7_Total_Energy_ev -2775.30021

PM7_Electronic_Energy_ev -18244.6744

PM7_Dipole_Debye 16.80622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.123

PM7_LUMO_Energy_ev -8.818

PM7_COSMO_Area_square_ang 291.68

PM7_COSMO_Volue_cubic_ang 306.6

PM7_Electron_Affinity_ev 8.818

PM7_Ionization_Energy_ev 15.123

PM7_Energy_Gap_ev 6.305

PM7_Global_Hardness_ev 3.1525

PM7_Global_Softness_ev 0.317208564631245

PM7_Chemical_Potential_ev -11.9705

PM7_Electronigativity_ev 11.9705

PM7_Back_Donation_Energy_ev -0.788125

PM7_Electrophilicity_ev 22.72686284694687

OPENEYE_Name (~{E})-[amino-[amino-(4-chloroanilino)methylene]ammonio-methylene]-isopropyl-ammonium

SMILES c1cc(ccc1NC(=[NH+]C(=[NH+]C(C)C)N)N)Cl

Canonical_SMILES CC(/[NH]=C(/[NH]=C(/Nc1ccc(cc1)Cl)N)N)C

InChI 1/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)/p+2/fC11H18ClN5/h15-17H,13-14H2/q+2

InChI_3D 1S/C11H18ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7,15-17H,13-14H2,1-2H3/b15-10+,17-11+

AuxInfo 1/1/N:9,10,3,4,1,2,11,6,5,8,7,17,13,12,16,14,15/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCNNNN+N+ClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9s10;s7;s8;s5s7;w7s8;w8s11;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;0,-3,0;.366,-5.366,0;1.366,-3.634,0;.866,-4.5,0;-1.7321,-1,0;.866,-2.5,0;0,-1,0;-.866,-2.5,0;0,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.067,-5.116,0;.799,-5.616,0;.116,-5.799,0;.933,-3.384,0;1.799,-3.884,0;1.616,-3.201,0;1.299,-4.75,0;-1.7321,-.5,0;-2.1651,-1.25,0;1.299,-2.75,0;.866,-2,0;.433,-1.25,0;-1.299,-2.75,0;-.433,-4.25,0;

Duplicates DB01131_s0_p0_t1;DB01131_s0_p7_t0;DB01131_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t1.sdf

Formula	C₁₁H₁₈ClN₅
MW	255.75
InChIKey	SSOLNOMRVKKSON-HLOXASQJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	3.6917
PSA	111.77
MR	74.6959
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	411.52669
PM7_Total_Energy_ev	-2775.30021
PM7_Electronic_Energy_ev	-18244.6744
PM7_Dipole_Debye	16.80622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.123
PM7_LUMO_Energy_ev	-8.818
PM7_COSMO_Area_square_ang	291.68
PM7_COSMO_Volue_cubic_ang	306.6
PM7_Electron_Affinity_ev	8.818
PM7_Ionization_Energy_ev	15.123
PM7_Energy_Gap_ev	6.305
PM7_Global_Hardness_ev	3.1525
PM7_Global_Softness_ev	0.317208564631245
PM7_Chemical_Potential_ev	-11.9705
PM7_Electronigativity_ev	11.9705
PM7_Back_Donation_Energy_ev	-0.788125
PM7_Electrophilicity_ev	22.72686284694687
OPENEYE_Name	(~{E})-[amino-[amino-(4-chloroanilino)methylene]ammonio-methylene]-isopropyl-ammonium
SMILES	c1cc(ccc1NC(=[NH+]C(=[NH+]C(C)C)N)N)Cl
Canonical_SMILES	CC(/[NH]=C(/[NH]=C(/Nc1ccc(cc1)Cl)N)N)C
InChI	1/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)/p+2/fC11H18ClN5/h15-17H,13-14H2/q+2
InChI_3D	1S/C11H18ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7,15-17H,13-14H2,1-2H3/b15-10+,17-11+
AuxInfo	1/1/N:9,10,3,4,1,2,11,6,5,8,7,17,13,12,16,14,15/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCNNNN+N+ClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9s10;s7;s8;s5s7;w7s8;w8s11;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;0,-3,0;.366,-5.366,0;1.366,-3.634,0;.866,-4.5,0;-1.7321,-1,0;.866,-2.5,0;0,-1,0;-.866,-2.5,0;0,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.067,-5.116,0;.799,-5.616,0;.116,-5.799,0;.933,-3.384,0;1.799,-3.884,0;1.616,-3.201,0;1.299,-4.75,0;-1.7321,-.5,0;-2.1651,-1.25,0;1.299,-2.75,0;.866,-2,0;.433,-1.25,0;-1.299,-2.75,0;-.433,-4.25,0;
Duplicates	DB01131_s0_p0_t1;DB01131_s0_p7_t0;DB01131_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t1.sdf