CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194614_p7 (2537237)

Formula C₂₇H₃₄Cl₂N₉

MW 555.53

InChIKey XFPTZPCTBFZTJN-VTOZCQCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.3

logP 5.8551

PSA 112.22

MR 165.178

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.98805

PM7_Total_Energy_ev -5978.25175

PM7_Electronic_Energy_ev -66733.03309

PM7_Dipole_Debye 9.27185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.85

PM7_LUMO_Energy_ev -2.934

PM7_COSMO_Area_square_ang 461.32

PM7_COSMO_Volue_cubic_ang 652.66

PM7_Electron_Affinity_ev 2.934

PM7_Ionization_Energy_ev 10.85

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -6.892

PM7_Electronigativity_ev 6.892

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 6.000462860030319

OPENEYE_Name ~{N}2-[4-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]butyl]-~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine

SMILES c1ccc2c(c1)c(c[nH]2)CCNc3nc(nc(n3)NCCCC[NH+]4CCN(CC4)c5cccc(c5Cl)Cl)N

Canonical_SMILES Nc1nc(NCCCC[NH+]2CCN(CC2)c2cccc(c2Cl)Cl)nc(n1)NCCc1c[nH]c2c1cccc2

InChI 1/C27H33Cl2N9/c28-21-7-5-9-23(24(21)29)38-16-14-37(15-17-38)13-4-3-11-31-26-34-25(30)35-27(36-26)32-12-10-19-18-33-22-8-2-1-6-20(19)22/h1-2,5-9,18,33H,3-4,10-17H2,(H4,30,31,32,34,35,36)/p+1/fC27H34Cl2N9/h31-32,37H,30H2/q+1

InChI_3D 1S/C27H33Cl2N9/c28-21-7-5-9-23(24(21)29)38-16-14-37(15-17-38)13-4-3-11-31-26-34-25(30)35-27(36-26)32-12-10-19-18-33-22-8-2-1-6-20(19)22/h1-2,5-9,18,33H,3-4,10-17H2,(H4,30,31,32,34,35,36)/p+1

AuxInfo 1/1/N:1,2,24,23,3,4,7,5,6,22,27,26,25,20,21,18,19,8,10,9,13,11,12,14,15,17,16,37,38,34,36,35,31,29,28,30,33,32/E:(14,15)(16,17)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d8s9;d5s9;s6;d7;d12s13;;;;;;s18;s19;s10;;s23;s23;s22;s24;d15s16;s15d17;d16s17;s8s11;s12s18s19;s20s21s25;s15;s16s26;s17s27;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s34;s34;s35;s36;s33;/rC:;0,1.0058,0;16.1028,-.3671,0;.868,-.4978,0;.868,1.5138,0;15.2221,-.8409,0;16.9565,-.8879,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;15.1949,-1.8457,0;16.9292,-1.8928,0;16.0483,-2.3768,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;13.4651,-1.7913,0;14.2869,-3.3191,0;12.5799,-2.2674,0;13.4017,-3.7952,0;3.0028,-1.2636,0;9.8523,-2.7078,0;8.8736,-2.5027,0;10.8311,-2.9129,0;3.3117,-2.2146,0;7.8948,-2.2976,0;4.9051,-4.3257,0;6.5653,-3.7918,0;5.2659,-2.6286,0;2.6938,1.3169,0;14.3142,-2.3194,0;12.5439,-3.2717,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;17.7829,-2.4136,0;16.0211,-3.3764,0;-.4327,-.2506,0;-.4337,1.2545,0;16.1164,.1327,0;.8677,-.9978,0;.868,2.0138,0;14.7964,-.5786,0;17.3958,-.6491,0;3.7858,.5023,0;13.7985,-1.4187,0;13.1557,-1.3985,0;14.4441,-3.7937,0;14.7815,-3.2462,0;12.424,-1.7923,0;12.0848,-2.3375,0;13.0704,-4.1697,0;13.7122,-4.1871,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.7498,-3.1972,0;9.9548,-2.2184,0;8.9761,-2.0133,0;8.771,-2.9921,0;10.7285,-3.4022,0;10.9336,-2.4235,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.9974,-1.8083,0;7.7923,-2.787,0;2.8483,1.7924,0;5.8588,-5.8573,0;6.6832,-5.5921,0;3.2861,-3.5373,0;6.7602,-1.6175,0;12.3597,-3.7366,0;

Duplicates CHEMBL5194614_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p7.sdf

Formula	C₂₇H₃₄Cl₂N₉
MW	555.53
InChIKey	XFPTZPCTBFZTJN-VTOZCQCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.3
logP	5.8551
PSA	112.22
MR	165.178
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.98805
PM7_Total_Energy_ev	-5978.25175
PM7_Electronic_Energy_ev	-66733.03309
PM7_Dipole_Debye	9.27185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.85
PM7_LUMO_Energy_ev	-2.934
PM7_COSMO_Area_square_ang	461.32
PM7_COSMO_Volue_cubic_ang	652.66
PM7_Electron_Affinity_ev	2.934
PM7_Ionization_Energy_ev	10.85
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-6.892
PM7_Electronigativity_ev	6.892
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	6.000462860030319
OPENEYE_Name	~{N}2-[4-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]butyl]-~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCNc3nc(nc(n3)NCCCC[NH+]4CCN(CC4)c5cccc(c5Cl)Cl)N
Canonical_SMILES	Nc1nc(NCCCC[NH+]2CCN(CC2)c2cccc(c2Cl)Cl)nc(n1)NCCc1c[nH]c2c1cccc2
InChI	1/C27H33Cl2N9/c28-21-7-5-9-23(24(21)29)38-16-14-37(15-17-38)13-4-3-11-31-26-34-25(30)35-27(36-26)32-12-10-19-18-33-22-8-2-1-6-20(19)22/h1-2,5-9,18,33H,3-4,10-17H2,(H4,30,31,32,34,35,36)/p+1/fC27H34Cl2N9/h31-32,37H,30H2/q+1
InChI_3D	1S/C27H33Cl2N9/c28-21-7-5-9-23(24(21)29)38-16-14-37(15-17-38)13-4-3-11-31-26-34-25(30)35-27(36-26)32-12-10-19-18-33-22-8-2-1-6-20(19)22/h1-2,5-9,18,33H,3-4,10-17H2,(H4,30,31,32,34,35,36)/p+1
AuxInfo	1/1/N:1,2,24,23,3,4,7,5,6,22,27,26,25,20,21,18,19,8,10,9,13,11,12,14,15,17,16,37,38,34,36,35,31,29,28,30,33,32/E:(14,15)(16,17)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d8s9;d5s9;s6;d7;d12s13;;;;;;s18;s19;s10;;s23;s23;s22;s24;d15s16;s15d17;d16s17;s8s11;s12s18s19;s20s21s25;s15;s16s26;s17s27;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s34;s34;s35;s36;s33;/rC:;0,1.0058,0;16.1028,-.3671,0;.868,-.4978,0;.868,1.5138,0;15.2221,-.8409,0;16.9565,-.8879,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;15.1949,-1.8457,0;16.9292,-1.8928,0;16.0483,-2.3768,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;13.4651,-1.7913,0;14.2869,-3.3191,0;12.5799,-2.2674,0;13.4017,-3.7952,0;3.0028,-1.2636,0;9.8523,-2.7078,0;8.8736,-2.5027,0;10.8311,-2.9129,0;3.3117,-2.2146,0;7.8948,-2.2976,0;4.9051,-4.3257,0;6.5653,-3.7918,0;5.2659,-2.6286,0;2.6938,1.3169,0;14.3142,-2.3194,0;12.5439,-3.2717,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;17.7829,-2.4136,0;16.0211,-3.3764,0;-.4327,-.2506,0;-.4337,1.2545,0;16.1164,.1327,0;.8677,-.9978,0;.868,2.0138,0;14.7964,-.5786,0;17.3958,-.6491,0;3.7858,.5023,0;13.7985,-1.4187,0;13.1557,-1.3985,0;14.4441,-3.7937,0;14.7815,-3.2462,0;12.424,-1.7923,0;12.0848,-2.3375,0;13.0704,-4.1697,0;13.7122,-4.1871,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.7498,-3.1972,0;9.9548,-2.2184,0;8.9761,-2.0133,0;8.771,-2.9921,0;10.7285,-3.4022,0;10.9336,-2.4235,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.9974,-1.8083,0;7.7923,-2.787,0;2.8483,1.7924,0;5.8588,-5.8573,0;6.6832,-5.5921,0;3.2861,-3.5373,0;6.7602,-1.6175,0;12.3597,-3.7366,0;
Duplicates	CHEMBL5194614_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p7.sdf