CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16889_s0_p0_t0 (13189)

Formula C₁₇H₂₇Cl₂N₅

MW 372.34

InChIKey ZZQMUJGZCZTLQD-PLPWWSAINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 9

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 1

XLogP3 0

XLogP 5.29

logP 5.8644

PSA 83.79

MR 105.084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.27271

PM7_Total_Energy_ev -3916.60015

PM7_Electronic_Energy_ev -29094.84846

PM7_Dipole_Debye 5.62471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 430.49

PM7_COSMO_Volue_cubic_ang 458.83

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 3.2719880643487285

OPENEYE_Name 1-[(3,4-dichlorophenyl)methyl]-3-(~{N}-octylcarbamimidoyl)guanidine

SMILES c1cc(c(cc1CNC(=N)NC(=N)NCCCCCCCC)Cl)Cl

Canonical_SMILES CCCCCCCCNC(=N)NC(=N)NCc1ccc(c(c1)Cl)Cl

InChI 1/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)/f/h20-24H

InChI_3D 1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)

AuxInfo 1/1/N:9,11,12,13,14,15,16,1,2,17,3,10,4,5,6,8,7,23,24,19,18,22,21,20/F:m/rA:51nCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s9;s11;s12;s13;s14;s15;s16;w7;w8;s7s8;s7s10;s8s17;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4648,-.0063,0;4.333,1.4925,0;11.2685,6.4824,0;1.7328,-.0038,0;10.4017,5.9837,0;9.535,5.4849,0;8.6682,4.9862,0;7.8015,4.4874,0;6.9347,3.9887,0;6.068,3.49,0;5.2012,2.9912,0;4.3301,-.5075,0;5.1983,.9912,0;3.4663,.9937,0;2.5981,-.505,0;4.3345,2.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;11.5179,6.049,0;11.0191,6.9158,0;11.7019,6.7318,0;1.9834,.4289,0;1.4822,-.4364,0;10.1524,6.417,0;10.6511,5.5503,0;9.2856,5.9183,0;9.7844,5.0516,0;8.4189,5.4196,0;8.9176,4.5528,0;7.5521,4.9208,0;8.0509,4.0541,0;6.6854,4.4221,0;7.1841,3.5553,0;5.8186,3.9233,0;6.3174,3.0566,0;4.9519,3.4246,0;5.4506,2.5578,0;4.3294,-1.0075,0;5.1976,.4912,0;3.0336,1.2444,0;2.5974,-1.005,0;3.9018,2.7431,0;

Duplicates DB16889_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t0.sdf

Formula	C₁₇H₂₇Cl₂N₅
MW	372.34
InChIKey	ZZQMUJGZCZTLQD-PLPWWSAINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	9
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	1
XLogP3	0
XLogP	5.29
logP	5.8644
PSA	83.79
MR	105.084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.27271
PM7_Total_Energy_ev	-3916.60015
PM7_Electronic_Energy_ev	-29094.84846
PM7_Dipole_Debye	5.62471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	430.49
PM7_COSMO_Volue_cubic_ang	458.83
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	3.2719880643487285
OPENEYE_Name	1-[(3,4-dichlorophenyl)methyl]-3-(~{N}-octylcarbamimidoyl)guanidine
SMILES	c1cc(c(cc1CNC(=N)NC(=N)NCCCCCCCC)Cl)Cl
Canonical_SMILES	CCCCCCCCNC(=N)NC(=N)NCc1ccc(c(c1)Cl)Cl
InChI	1/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)/f/h20-24H
InChI_3D	1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)
AuxInfo	1/1/N:9,11,12,13,14,15,16,1,2,17,3,10,4,5,6,8,7,23,24,19,18,22,21,20/F:m/rA:51nCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s9;s11;s12;s13;s14;s15;s16;w7;w8;s7s8;s7s10;s8s17;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4648,-.0063,0;4.333,1.4925,0;11.2685,6.4824,0;1.7328,-.0038,0;10.4017,5.9837,0;9.535,5.4849,0;8.6682,4.9862,0;7.8015,4.4874,0;6.9347,3.9887,0;6.068,3.49,0;5.2012,2.9912,0;4.3301,-.5075,0;5.1983,.9912,0;3.4663,.9937,0;2.5981,-.505,0;4.3345,2.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;11.5179,6.049,0;11.0191,6.9158,0;11.7019,6.7318,0;1.9834,.4289,0;1.4822,-.4364,0;10.1524,6.417,0;10.6511,5.5503,0;9.2856,5.9183,0;9.7844,5.0516,0;8.4189,5.4196,0;8.9176,4.5528,0;7.5521,4.9208,0;8.0509,4.0541,0;6.6854,4.4221,0;7.1841,3.5553,0;5.8186,3.9233,0;6.3174,3.0566,0;4.9519,3.4246,0;5.4506,2.5578,0;4.3294,-1.0075,0;5.1976,.4912,0;3.0336,1.2444,0;2.5974,-1.005,0;3.9018,2.7431,0;
Duplicates	DB16889_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t0.sdf