CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3614_s0_p0_t0 (1402)

Formula C₂₂H₃₀Cl₂N₁₀

MW 505.45

InChIKey GHXZTYHSJHQHIJ-FEWMDXPONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 4.05

logP 6.2838

PSA 167.58

MR 143.427

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.82061

PM7_Total_Energy_ev -5500.06852

PM7_Electronic_Energy_ev -44594.88983

PM7_Dipole_Debye 6.69485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 548.14

PM7_COSMO_Volue_cubic_ang 591.38

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.4354910944457466

OPENEYE_Name 1-(4-chlorophenyl)-3-[~{N}-[6-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]hexyl]carbamimidoyl]guanidine

SMILES c1cc(ccc1NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(cc2)Cl)Cl

Canonical_SMILES N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl

InChI 1/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)/f/h25-34H

InChI_3D 1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)

AuxInfo 1/1/N:17,18,19,20,5,6,7,8,1,2,3,4,21,22,11,12,9,10,15,16,13,14,33,34,25,26,23,24,31,32,27,28,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;s17;s17;s18;s19;s20;w13;w14;w15;w16;s9s13;s10s14;s13s15;s14s16;s15s21;s16s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-8.6588,-11.9975,0;-10.3938,-11.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6588,-13.0027,0;-10.3938,-13.0027,0;;-9.5263,-11.5,0;0,2.0104,0;-9.5263,-13.5104,0;-.866,-1.5,0;-8.6603,-10,0;-1.7321,-3,0;-7.7942,-8.5,0;-4.3301,-5.5,0;-5.1962,-6,0;-3.4641,-5,0;-6.0622,-6.5,0;-2.5981,-4.5,0;-6.9282,-7,0;-1.7321,-1,0;-7.7942,-10.5,0;-2.5981,-2.5,0;-6.9282,-9,0;0,-1,0;-9.5263,-10.5,0;-.866,-2.5,0;-8.6603,-9,0;-1.7321,-4,0;-7.7942,-7.5,0;0,3.0104,0;-9.5263,-14.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2261,-11.7469,0;-10.8264,-11.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.225,-13.2514,0;-10.8275,-13.2514,0;-4.5801,-5.067,0;-4.0801,-5.933,0;-4.9462,-6.433,0;-5.4462,-5.567,0;-3.7141,-4.567,0;-3.2141,-5.433,0;-5.8122,-6.933,0;-6.3122,-6.067,0;-2.8481,-4.067,0;-2.3481,-4.933,0;-6.6782,-7.433,0;-7.1782,-6.567,0;-2.1651,-1.25,0;-7.3612,-10.25,0;-3.0311,-2.75,0;-6.4952,-8.75,0;.433,-1.25,0;-9.9593,-10.25,0;-.433,-2.75,0;-9.0933,-8.75,0;-1.299,-4.25,0;-8.2272,-7.25,0;

Duplicates ChEBI3614_s0_p0_t0;ChEBI28312_m1_s0_p0_t0;ChEBI31393_m1_s0_p0_t0;ChEBI81711_m1_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t0.sdf

Formula	C₂₂H₃₀Cl₂N₁₀
MW	505.45
InChIKey	GHXZTYHSJHQHIJ-FEWMDXPONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	4.05
logP	6.2838
PSA	167.58
MR	143.427
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.82061
PM7_Total_Energy_ev	-5500.06852
PM7_Electronic_Energy_ev	-44594.88983
PM7_Dipole_Debye	6.69485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	548.14
PM7_COSMO_Volue_cubic_ang	591.38
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.4354910944457466
OPENEYE_Name	1-(4-chlorophenyl)-3-[~{N}-[6-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]hexyl]carbamimidoyl]guanidine
SMILES	c1cc(ccc1NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(cc2)Cl)Cl
Canonical_SMILES	N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl
InChI	1/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)/f/h25-34H
InChI_3D	1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
AuxInfo	1/1/N:17,18,19,20,5,6,7,8,1,2,3,4,21,22,11,12,9,10,15,16,13,14,33,34,25,26,23,24,31,32,27,28,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;s17;s17;s18;s19;s20;w13;w14;w15;w16;s9s13;s10s14;s13s15;s14s16;s15s21;s16s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-8.6588,-11.9975,0;-10.3938,-11.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6588,-13.0027,0;-10.3938,-13.0027,0;;-9.5263,-11.5,0;0,2.0104,0;-9.5263,-13.5104,0;-.866,-1.5,0;-8.6603,-10,0;-1.7321,-3,0;-7.7942,-8.5,0;-4.3301,-5.5,0;-5.1962,-6,0;-3.4641,-5,0;-6.0622,-6.5,0;-2.5981,-4.5,0;-6.9282,-7,0;-1.7321,-1,0;-7.7942,-10.5,0;-2.5981,-2.5,0;-6.9282,-9,0;0,-1,0;-9.5263,-10.5,0;-.866,-2.5,0;-8.6603,-9,0;-1.7321,-4,0;-7.7942,-7.5,0;0,3.0104,0;-9.5263,-14.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2261,-11.7469,0;-10.8264,-11.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.225,-13.2514,0;-10.8275,-13.2514,0;-4.5801,-5.067,0;-4.0801,-5.933,0;-4.9462,-6.433,0;-5.4462,-5.567,0;-3.7141,-4.567,0;-3.2141,-5.433,0;-5.8122,-6.933,0;-6.3122,-6.067,0;-2.8481,-4.067,0;-2.3481,-4.933,0;-6.6782,-7.433,0;-7.1782,-6.567,0;-2.1651,-1.25,0;-7.3612,-10.25,0;-3.0311,-2.75,0;-6.4952,-8.75,0;.433,-1.25,0;-9.9593,-10.25,0;-.433,-2.75,0;-9.0933,-8.75,0;-1.299,-4.25,0;-8.2272,-7.25,0;
Duplicates	ChEBI3614_s0_p0_t0;ChEBI28312_m1_s0_p0_t0;ChEBI31393_m1_s0_p0_t0;ChEBI81711_m1_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t0.sdf