CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16889_s0_p0_t1 (13190)

Formula C₁₇H₂₉Cl₂N₅

MW 374.36

InChIKey ZZQMUJGZCZTLQD-NFBYSDDCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 6.2928

PSA 111.77

MR 107.01

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 370.98055

PM7_Total_Energy_ev -3928.43374

PM7_Electronic_Energy_ev -33229.29977

PM7_Dipole_Debye 33.37803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.634

PM7_LUMO_Energy_ev -8.861

PM7_COSMO_Area_square_ang 388.78

PM7_COSMO_Volue_cubic_ang 472.63

PM7_Electron_Affinity_ev 8.861

PM7_Ionization_Energy_ev 14.634

PM7_Energy_Gap_ev 5.773

PM7_Global_Hardness_ev 2.8865

PM7_Global_Softness_ev 0.3464403256539061

PM7_Chemical_Potential_ev -11.7475

PM7_Electronigativity_ev 11.7475

PM7_Back_Donation_Energy_ev -0.721625

PM7_Electrophilicity_ev 23.90503312835614

OPENEYE_Name (~{E})-[amino-[[(~{E})-amino-[(3,4-dichlorophenyl)methyliminio]methyl]amino]methylene]-octyl-ammonium

SMILES c1cc(c(cc1C[NH+]=C(N)NC(=[NH+]CCCCCCCC)N)Cl)Cl

Canonical_SMILES CCCCCCCC/[NH]=C(N/C(=[NH]/Cc1ccc(c(c1)Cl)Cl)/N)/N

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)/p+2/fC17H29Cl2N5/h22-24H,20-21H2/q+2

InChI_3D 1S/C17H29Cl2N5/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/h8-9,11,22-24H,2-7,10,12,20-21H2,1H3/b22-16+,23-17+

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:53nCCCCCCCCCCCCCCCCCNNNN+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s9;s11;s12;s13;s14;s15;s16;s7;s8;s7s8;w7s10;w8s17;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;s18;s19;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.1138,-.3822,0;5.8459,-.3847,0;12.7813,4.6052,0;2.3818,-.3797,0;11.9146,4.1065,0;11.0478,3.6077,0;10.1811,3.109,0;9.3143,2.6103,0;8.4476,2.1115,0;7.5808,1.6128,0;6.7141,1.114,0;4.1153,.6178,0;6.7112,-.886,0;4.9791,-.8835,0;3.2471,-.881,0;5.8473,.6153,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;13.0307,4.1718,0;12.5319,5.0386,0;13.2147,4.8546,0;2.1311,-.8123,0;2.6324,.053,0;11.6652,4.5399,0;12.1639,3.6731,0;10.7984,4.0411,0;11.2972,3.1744,0;9.9317,3.5424,0;10.4304,2.6756,0;9.0649,3.0436,0;9.5637,2.1769,0;8.1982,2.5449,0;8.6969,1.6781,0;7.3315,2.0461,0;7.8302,1.1794,0;6.4647,1.5474,0;6.9634,.6806,0;3.6826,.8684,0;4.5486,.8672,0;6.7104,-1.386,0;7.1445,-.6366,0;4.9784,-1.3835,0;3.2463,-1.381,0;5.4147,.8659,0;

Duplicates DB16889_s0_p0_t1;DB16889_s0_p7_t0;DB16889_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t1.sdf

Formula	C₁₇H₂₉Cl₂N₅
MW	374.36
InChIKey	ZZQMUJGZCZTLQD-NFBYSDDCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	6.2928
PSA	111.77
MR	107.01
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	370.98055
PM7_Total_Energy_ev	-3928.43374
PM7_Electronic_Energy_ev	-33229.29977
PM7_Dipole_Debye	33.37803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.634
PM7_LUMO_Energy_ev	-8.861
PM7_COSMO_Area_square_ang	388.78
PM7_COSMO_Volue_cubic_ang	472.63
PM7_Electron_Affinity_ev	8.861
PM7_Ionization_Energy_ev	14.634
PM7_Energy_Gap_ev	5.773
PM7_Global_Hardness_ev	2.8865
PM7_Global_Softness_ev	0.3464403256539061
PM7_Chemical_Potential_ev	-11.7475
PM7_Electronigativity_ev	11.7475
PM7_Back_Donation_Energy_ev	-0.721625
PM7_Electrophilicity_ev	23.90503312835614
OPENEYE_Name	(~{E})-[amino-[[(~{E})-amino-[(3,4-dichlorophenyl)methyliminio]methyl]amino]methylene]-octyl-ammonium
SMILES	c1cc(c(cc1C[NH+]=C(N)NC(=[NH+]CCCCCCCC)N)Cl)Cl
Canonical_SMILES	CCCCCCCC/[NH]=C(N/C(=[NH]/Cc1ccc(c(c1)Cl)Cl)/N)/N
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)/p+2/fC17H29Cl2N5/h22-24H,20-21H2/q+2
InChI_3D	1S/C17H29Cl2N5/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/h8-9,11,22-24H,2-7,10,12,20-21H2,1H3/b22-16+,23-17+
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:53nCCCCCCCCCCCCCCCCCNNNN+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s9;s11;s12;s13;s14;s15;s16;s7;s8;s7s8;w7s10;w8s17;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;s18;s19;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.1138,-.3822,0;5.8459,-.3847,0;12.7813,4.6052,0;2.3818,-.3797,0;11.9146,4.1065,0;11.0478,3.6077,0;10.1811,3.109,0;9.3143,2.6103,0;8.4476,2.1115,0;7.5808,1.6128,0;6.7141,1.114,0;4.1153,.6178,0;6.7112,-.886,0;4.9791,-.8835,0;3.2471,-.881,0;5.8473,.6153,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;13.0307,4.1718,0;12.5319,5.0386,0;13.2147,4.8546,0;2.1311,-.8123,0;2.6324,.053,0;11.6652,4.5399,0;12.1639,3.6731,0;10.7984,4.0411,0;11.2972,3.1744,0;9.9317,3.5424,0;10.4304,2.6756,0;9.0649,3.0436,0;9.5637,2.1769,0;8.1982,2.5449,0;8.6969,1.6781,0;7.3315,2.0461,0;7.8302,1.1794,0;6.4647,1.5474,0;6.9634,.6806,0;3.6826,.8684,0;4.5486,.8672,0;6.7104,-1.386,0;7.1445,-.6366,0;4.9784,-1.3835,0;3.2463,-1.381,0;5.4147,.8659,0;
Duplicates	DB16889_s0_p0_t1;DB16889_s0_p7_t0;DB16889_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16889_s0_p0_t1.sdf