CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13607_s0_p7_t0 (11380)

Formula C₂₀H₂₈Cl₂N₁₀

MW 479.41

InChIKey YNCLPFSAZFGQCD-IOAVYUPLNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.51

logP 5.1126

PSA 158.68

MR 143.568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1038.71727

PM7_Total_Energy_ev -5188.36401

PM7_Electronic_Energy_ev -43991.15446

PM7_Dipole_Debye 23.48315

PM7_Point_Group C2

PM7_HOMO_Energy_ev -17.584

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 488.07

PM7_COSMO_Volue_cubic_ang 542.33

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev -5.001

PM7_Energy_Gap_ev 5.001

PM7_Global_Hardness_ev 2.5005

PM7_Global_Softness_ev 0.39992001599680066

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -0.625125

PM7_Electrophilicity_ev 4.639769846030794

OPENEYE_Name [[[azaniumylidene-[4-[azaniumylidene-[[azaniumylidene-(4-chloroanilino)methyl]amino]methyl]piperazin-1-yl]methyl]amino]-(4-chloroanilino)methylene]ammonium

SMILES c1cc(ccc1NC(=[NH2+])NC(=[NH2+])N2CCN(CC2)C(=[NH2+])NC(=[NH2+])Nc3ccc(cc3)Cl)Cl

Canonical_SMILES [NH2]=C(N1CCN(CC1)C(=[NH2])NC(=[NH2])Nc1ccc(cc1)Cl)NC(=[NH2])Nc1ccc(cc1)Cl

InChI 1/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)/p+4/fC20H28Cl2N10/h27-30H,23-26H2/q+4

InChI_3D 1S/C20H28Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8,27-30H,9-12,23-26H2

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,17,18,19,20,11,12,9,10,15,16,13,14,31,32,23,24,21,22,27,28,29,30,25,26/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)/gE:(1,2)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s17;s18;d13;d14;d15;d16;s13s17s18;s14s19s20;s9s15;s10s16;s13s15;s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s29;s30;s21;s22;s23;s24;/rC:-.0001,-5.7451,0;1.7349,-5.7451,0;-1.7321,6.7601,0;.0029,6.7601,0;-.0001,-6.7503,0;1.7349,-6.7503,0;-1.7321,7.7653,0;.0029,7.7653,0;.8674,-5.2476,0;-.8646,6.2626,0;.8674,-7.258,0;-.8646,8.273,0;.8674,-1.4976,0;.8674,2.5126,0;1.7334,-2.9976,0;.0014,4.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,-1.9976,0;1.7334,3.0126,0;2.5994,-3.4976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-3.4976,0;-.8647,4.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;.8674,-8.258,0;-.8646,9.273,0;-.4328,-5.4945,0;2.1675,-5.4945,0;-2.1648,6.5095,0;.4355,6.5095,0;-.4339,-6.999,0;2.1686,-6.999,0;-2.1659,8.014,0;.4366,8.014,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.0014,-2.4976,0;2.1664,2.7626,0;2.5994,-3.9976,0;.8674,5.0126,0;.4344,-3.2476,0;-1.2977,4.2626,0;2.1664,-1.7476,0;-.4316,2.7626,0;-.4316,-1.7476,0;1.7334,3.5126,0;3.0325,-3.2476,0;1.3004,4.2626,0;

Duplicates DB13607_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13607_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13607_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13607_s0_p7_t0.sdf

Formula	C₂₀H₂₈Cl₂N₁₀
MW	479.41
InChIKey	YNCLPFSAZFGQCD-IOAVYUPLNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.51
logP	5.1126
PSA	158.68
MR	143.568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1038.71727
PM7_Total_Energy_ev	-5188.36401
PM7_Electronic_Energy_ev	-43991.15446
PM7_Dipole_Debye	23.48315
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-17.584
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	488.07
PM7_COSMO_Volue_cubic_ang	542.33
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	-5.001
PM7_Energy_Gap_ev	5.001
PM7_Global_Hardness_ev	2.5005
PM7_Global_Softness_ev	0.39992001599680066
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-0.625125
PM7_Electrophilicity_ev	4.639769846030794
OPENEYE_Name	[[[azaniumylidene-[4-[azaniumylidene-[[azaniumylidene-(4-chloroanilino)methyl]amino]methyl]piperazin-1-yl]methyl]amino]-(4-chloroanilino)methylene]ammonium
SMILES	c1cc(ccc1NC(=[NH2+])NC(=[NH2+])N2CCN(CC2)C(=[NH2+])NC(=[NH2+])Nc3ccc(cc3)Cl)Cl
Canonical_SMILES	[NH2]=C(N1CCN(CC1)C(=[NH2])NC(=[NH2])Nc1ccc(cc1)Cl)NC(=[NH2])Nc1ccc(cc1)Cl
InChI	1/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)/p+4/fC20H28Cl2N10/h27-30H,23-26H2/q+4
InChI_3D	1S/C20H28Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8,27-30H,9-12,23-26H2
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,17,18,19,20,11,12,9,10,15,16,13,14,31,32,23,24,21,22,27,28,29,30,25,26/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)/gE:(1,2)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s17;s18;d13;d14;d15;d16;s13s17s18;s14s19s20;s9s15;s10s16;s13s15;s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s29;s30;s21;s22;s23;s24;/rC:-.0001,-5.7451,0;1.7349,-5.7451,0;-1.7321,6.7601,0;.0029,6.7601,0;-.0001,-6.7503,0;1.7349,-6.7503,0;-1.7321,7.7653,0;.0029,7.7653,0;.8674,-5.2476,0;-.8646,6.2626,0;.8674,-7.258,0;-.8646,8.273,0;.8674,-1.4976,0;.8674,2.5126,0;1.7334,-2.9976,0;.0014,4.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,-1.9976,0;1.7334,3.0126,0;2.5994,-3.4976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-3.4976,0;-.8647,4.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;.8674,-8.258,0;-.8646,9.273,0;-.4328,-5.4945,0;2.1675,-5.4945,0;-2.1648,6.5095,0;.4355,6.5095,0;-.4339,-6.999,0;2.1686,-6.999,0;-2.1659,8.014,0;.4366,8.014,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.0014,-2.4976,0;2.1664,2.7626,0;2.5994,-3.9976,0;.8674,5.0126,0;.4344,-3.2476,0;-1.2977,4.2626,0;2.1664,-1.7476,0;-.4316,2.7626,0;-.4316,-1.7476,0;1.7334,3.5126,0;3.0325,-3.2476,0;1.3004,4.2626,0;
Duplicates	DB13607_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13607_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13607_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13607_s0_p7_t0.sdf