CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12314_s0_p0_t0 (10070)

Formula C₁₁H₁₅Cl₂N₅

MW 288.18

InChIKey ISZNZKHCRKXXAU-HNCZQRRQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

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 2.8

logP 3.9167

PSA 83.79

MR 77.7805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.90551

PM7_Total_Energy_ev -3017.1549

PM7_Electronic_Energy_ev -19274.16357

PM7_Dipole_Debye 7.87666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 307.23

PM7_COSMO_Volue_cubic_ang 324.93

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 3.0859257583170256

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

SMILES c1cc(c(cc1NC(=N)NC(=N)NC(C)C)Cl)Cl

Canonical_SMILES N=C(Nc1ccc(c(c1)Cl)Cl)NC(=N)NC(C)C

InChI 1/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)/f/h14-18H

InChI_3D 1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)

AuxInfo 1/1/N:9,10,1,2,3,11,4,5,6,8,7,17,18,13,12,16,14,15/E:(1,2)/F:m/E:m/rA:33nCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9s10;w7;w8;s4s7;s7s8;s8s11;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3803,-1.3797,0;3.2442,-2.881,0;3.108,-4.3808,0;5.108,-4.3837,0;4.108,-4.3822,0;1.5136,-1.8784,0;2.3774,-3.3797,0;2.3818,-.3797,0;3.2456,-1.881,0;4.1095,-3.3822,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.1073,-4.8808,0;3.1087,-3.8808,0;2.608,-4.38,0;5.1087,-3.8837,0;5.1073,-4.8837,0;5.608,-4.3844,0;4.1073,-4.8822,0;1.0809,-1.6278,0;1.9448,-3.1291,0;2.8151,-.1303,0;3.679,-1.6316,0;4.5428,-3.1328,0;

Duplicates DB12314_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t0.sdf

Formula	C₁₁H₁₅Cl₂N₅
MW	288.18
InChIKey	ISZNZKHCRKXXAU-HNCZQRRQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
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	2.8
logP	3.9167
PSA	83.79
MR	77.7805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.90551
PM7_Total_Energy_ev	-3017.1549
PM7_Electronic_Energy_ev	-19274.16357
PM7_Dipole_Debye	7.87666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	307.23
PM7_COSMO_Volue_cubic_ang	324.93
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	3.0859257583170256
OPENEYE_Name	1-(3,4-dichlorophenyl)-3-(~{N}-isopropylcarbamimidoyl)guanidine
SMILES	c1cc(c(cc1NC(=N)NC(=N)NC(C)C)Cl)Cl
Canonical_SMILES	N=C(Nc1ccc(c(c1)Cl)Cl)NC(=N)NC(C)C
InChI	1/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)/f/h14-18H
InChI_3D	1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)
AuxInfo	1/1/N:9,10,1,2,3,11,4,5,6,8,7,17,18,13,12,16,14,15/E:(1,2)/F:m/E:m/rA:33nCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9s10;w7;w8;s4s7;s7s8;s8s11;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3803,-1.3797,0;3.2442,-2.881,0;3.108,-4.3808,0;5.108,-4.3837,0;4.108,-4.3822,0;1.5136,-1.8784,0;2.3774,-3.3797,0;2.3818,-.3797,0;3.2456,-1.881,0;4.1095,-3.3822,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.1073,-4.8808,0;3.1087,-3.8808,0;2.608,-4.38,0;5.1087,-3.8837,0;5.1073,-4.8837,0;5.608,-4.3844,0;4.1073,-4.8822,0;1.0809,-1.6278,0;1.9448,-3.1291,0;2.8151,-.1303,0;3.679,-1.6316,0;4.5428,-3.1328,0;
Duplicates	DB12314_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t0.sdf