CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3614_s0_p0_t1 (1403)

Formula C₂₂H₃₄Cl₂N₁₀

MW 509.48

InChIKey GHXZTYHSJHQHIJ-QDTLDDMCNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 0

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 1.32

logP 7.1406

PSA 223.54

MR 147.278

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 942.66762

PM7_Total_Energy_ev -5518.73349

PM7_Electronic_Energy_ev -44968.08764

PM7_Dipole_Debye 4.71584

PM7_Point_Group C2

PM7_HOMO_Energy_ev -16.783

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 556.09

PM7_COSMO_Volue_cubic_ang 598.26

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev -5.804

PM7_Energy_Gap_ev 5.804

PM7_Global_Hardness_ev 2.902

PM7_Global_Softness_ev 0.34458993797381116

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -0.7255

PM7_Electrophilicity_ev 3.5810615093039284

OPENEYE_Name (~{E})-[(~{E})-amino-[6-[amino-[amino-(4-chloroanilino)methylene]ammonio-methylene]ammoniohexyliminio]methyl]-[amino-(4-chloroanilino)methylene]ammonium

SMILES c1cc(ccc1NC(=[NH+]C(=[NH+]CCCCCC[NH+]=C(N)[NH+]=C(N)Nc2ccc(cc2)Cl)N)N)Cl

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

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)/p+4/fC22H34Cl2N10/h29-34H,25-28H2/q+4

InChI_3D 1S/C22H34Cl2N10/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/h5-12,29-34H,1-4,13-14,25-28H2/b29-19+,30-20+,33-21+,34-22+

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:68nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;s17;s17;s18;s19;s20;s13;s14;s15;s16;s9s13;s10s14;w13s15;w14s16;w15s21;w16s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;5.4141,-7.8775,0;6.2816,-6.375,0;-.8675,1.5027,0;.8675,1.5027,0;4.5436,-7.3749,0;5.4111,-5.8724,0;;6.2787,-7.375,0;0,2.0104,0;4.5376,-6.3698,0;.866,-2.25,0;8.6603,-7.75,0;2.5981,-2.25,0;9.5263,-6.25,0;6.0622,-3.25,0;6.9282,-3.75,0;5.1962,-2.75,0;7.7942,-4.25,0;4.3301,-2.25,0;8.6603,-4.75,0;.866,-3.25,0;9.5263,-8.25,0;2.5981,-3.25,0;10.3923,-6.75,0;0,-1.75,0;7.7942,-8.25,0;1.7321,-1.75,0;8.6603,-6.75,0;3.4641,-1.75,0;9.5263,-5.25,0;0,3.0104,0;3.6716,-5.8698,0;-1.3001,.2469,0;1.3001,.2469,0;5.4148,-8.3775,0;6.715,-6.1256,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1113,-7.6262,0;5.4125,-5.3724,0;5.8122,-3.683,0;6.3122,-2.817,0;7.1782,-3.317,0;6.6782,-4.183,0;4.9462,-3.183,0;5.4462,-2.317,0;8.0442,-3.817,0;7.5442,-4.683,0;4.5801,-1.817,0;4.0801,-2.683,0;8.9103,-4.317,0;8.4103,-5.183,0;1.299,-3.5,0;.433,-3.5,0;9.9593,-8,0;9.5263,-8.75,0;3.0311,-3.5,0;2.1651,-3.5,0;10.8253,-6.5,0;10.3923,-7.25,0;-.433,-2,0;7.7942,-8.75,0;1.7321,-1.25,0;8.2272,-6.5,0;3.4641,-1.25,0;9.9593,-5,0;

Duplicates ChEBI3614_s0_p0_t1;ChEBI3614_s0_p7_t0;ChEBI3614_s0_p7_t1;ChEBI28312_m1_s0_p0_t1;ChEBI28312_m1_s0_p7_t0;ChEBI28312_m1_s0_p7_t1;ChEBI31393_m1_s0_p0_t1;ChEBI31393_m1_s0_p7_t0;ChEBI31393_m1_s0_p7_t1;ChEBI81711_m1_s0_p0_t1;ChEBI81711_m1_s0_p7_t0;ChEBI81711_m1_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t1.sdf

Formula	C₂₂H₃₄Cl₂N₁₀
MW	509.48
InChIKey	GHXZTYHSJHQHIJ-QDTLDDMCNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	0
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	1.32
logP	7.1406
PSA	223.54
MR	147.278
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	942.66762
PM7_Total_Energy_ev	-5518.73349
PM7_Electronic_Energy_ev	-44968.08764
PM7_Dipole_Debye	4.71584
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-16.783
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	556.09
PM7_COSMO_Volue_cubic_ang	598.26
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	-5.804
PM7_Energy_Gap_ev	5.804
PM7_Global_Hardness_ev	2.902
PM7_Global_Softness_ev	0.34458993797381116
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-0.7255
PM7_Electrophilicity_ev	3.5810615093039284
OPENEYE_Name	(~{E})-[(~{E})-amino-[6-[amino-[amino-(4-chloroanilino)methylene]ammonio-methylene]ammoniohexyliminio]methyl]-[amino-(4-chloroanilino)methylene]ammonium
SMILES	c1cc(ccc1NC(=[NH+]C(=[NH+]CCCCCC[NH+]=C(N)[NH+]=C(N)Nc2ccc(cc2)Cl)N)N)Cl
Canonical_SMILES	N/C(=[NH]CCCCCC/[NH]=C(/[NH]=C(/Nc1ccc(cc1)Cl)N)N)/[NH]=C(/Nc1ccc(cc1)Cl)N
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)/p+4/fC22H34Cl2N10/h29-34H,25-28H2/q+4
InChI_3D	1S/C22H34Cl2N10/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/h5-12,29-34H,1-4,13-14,25-28H2/b29-19+,30-20+,33-21+,34-22+
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:68nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;s17;s17;s18;s19;s20;s13;s14;s15;s16;s9s13;s10s14;w13s15;w14s16;w15s21;w16s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;5.4141,-7.8775,0;6.2816,-6.375,0;-.8675,1.5027,0;.8675,1.5027,0;4.5436,-7.3749,0;5.4111,-5.8724,0;;6.2787,-7.375,0;0,2.0104,0;4.5376,-6.3698,0;.866,-2.25,0;8.6603,-7.75,0;2.5981,-2.25,0;9.5263,-6.25,0;6.0622,-3.25,0;6.9282,-3.75,0;5.1962,-2.75,0;7.7942,-4.25,0;4.3301,-2.25,0;8.6603,-4.75,0;.866,-3.25,0;9.5263,-8.25,0;2.5981,-3.25,0;10.3923,-6.75,0;0,-1.75,0;7.7942,-8.25,0;1.7321,-1.75,0;8.6603,-6.75,0;3.4641,-1.75,0;9.5263,-5.25,0;0,3.0104,0;3.6716,-5.8698,0;-1.3001,.2469,0;1.3001,.2469,0;5.4148,-8.3775,0;6.715,-6.1256,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1113,-7.6262,0;5.4125,-5.3724,0;5.8122,-3.683,0;6.3122,-2.817,0;7.1782,-3.317,0;6.6782,-4.183,0;4.9462,-3.183,0;5.4462,-2.317,0;8.0442,-3.817,0;7.5442,-4.683,0;4.5801,-1.817,0;4.0801,-2.683,0;8.9103,-4.317,0;8.4103,-5.183,0;1.299,-3.5,0;.433,-3.5,0;9.9593,-8,0;9.5263,-8.75,0;3.0311,-3.5,0;2.1651,-3.5,0;10.8253,-6.5,0;10.3923,-7.25,0;-.433,-2,0;7.7942,-8.75,0;1.7321,-1.25,0;8.2272,-6.5,0;3.4641,-1.25,0;9.9593,-5,0;
Duplicates	ChEBI3614_s0_p0_t1;ChEBI3614_s0_p7_t0;ChEBI3614_s0_p7_t1;ChEBI28312_m1_s0_p0_t1;ChEBI28312_m1_s0_p7_t0;ChEBI28312_m1_s0_p7_t1;ChEBI31393_m1_s0_p0_t1;ChEBI31393_m1_s0_p7_t0;ChEBI31393_m1_s0_p7_t1;ChEBI81711_m1_s0_p0_t1;ChEBI81711_m1_s0_p7_t0;ChEBI81711_m1_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3614_s0_p0_t1.sdf