CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01131_s0_p0_t0 (1323)

Formula C₁₁H₁₆ClN₅

MW 253.73

InChIKey SSOLNOMRVKKSON-FLTHVXQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.2633

PSA 83.79

MR 72.7705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.34726

PM7_Total_Energy_ev -2763.73683

PM7_Electronic_Energy_ev -17528.04503

PM7_Dipole_Debye 6.6998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 290.12

PM7_COSMO_Volue_cubic_ang 302.54

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.7757137268847796

OPENEYE_Name 1-(4-chlorophenyl)-3-(~{N}-isopropylcarbamimidoyl)guanidine

SMILES c1cc(ccc1NC(=N)NC(=N)NC(C)C)Cl

Canonical_SMILES CC(NC(=N)NC(=N)Nc1ccc(cc1)Cl)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)/f/h13-17H

InChI_3D 1S/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)

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:33nCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9s10;w7;w8;s5s7;s7s8;s8s11;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;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;-1.7321,-3,0;-3.0981,-3.634,0;-2.0981,-5.366,0;-2.5981,-4.5,0;-1.7321,-1,0;-2.5981,-2.5,0;0,-1,0;-.866,-2.5,0;-1.7321,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5311,-3.884,0;-2.6651,-3.384,0;-3.3481,-3.201,0;-1.6651,-5.116,0;-2.5311,-5.616,0;-1.8481,-5.799,0;-3.0311,-4.75,0;-2.1651,-1.25,0;-2.5981,-2,0;.433,-1.25,0;-.433,-2.75,0;-1.299,-4.25,0;

Duplicates DB01131_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t0.sdf

Formula	C₁₁H₁₆ClN₅
MW	253.73
InChIKey	SSOLNOMRVKKSON-FLTHVXQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.2633
PSA	83.79
MR	72.7705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.34726
PM7_Total_Energy_ev	-2763.73683
PM7_Electronic_Energy_ev	-17528.04503
PM7_Dipole_Debye	6.6998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	290.12
PM7_COSMO_Volue_cubic_ang	302.54
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.7757137268847796
OPENEYE_Name	1-(4-chlorophenyl)-3-(~{N}-isopropylcarbamimidoyl)guanidine
SMILES	c1cc(ccc1NC(=N)NC(=N)NC(C)C)Cl
Canonical_SMILES	CC(NC(=N)NC(=N)Nc1ccc(cc1)Cl)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)/f/h13-17H
InChI_3D	1S/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)
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:33nCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9s10;w7;w8;s5s7;s7s8;s8s11;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;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;-1.7321,-3,0;-3.0981,-3.634,0;-2.0981,-5.366,0;-2.5981,-4.5,0;-1.7321,-1,0;-2.5981,-2.5,0;0,-1,0;-.866,-2.5,0;-1.7321,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5311,-3.884,0;-2.6651,-3.384,0;-3.3481,-3.201,0;-1.6651,-5.116,0;-2.5311,-5.616,0;-1.8481,-5.799,0;-3.0311,-4.75,0;-2.1651,-1.25,0;-2.5981,-2,0;.433,-1.25,0;-.433,-2.75,0;-1.299,-4.25,0;
Duplicates	DB01131_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01131_s0_p0_t0.sdf