CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104532_p7 (4715)

Formula C₂₃H₂₈Cl₂N₅O

MW 461.41

InChIKey ALESBZWZJZPACS-IXSJTJICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.1197

PSA 54.6

MR 138.146

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.06919

PM7_Total_Energy_ev -4956.95068

PM7_Electronic_Energy_ev -48209.28214

PM7_Dipole_Debye 15.92604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.601

PM7_LUMO_Energy_ev -3.58

PM7_COSMO_Area_square_ang 404.29

PM7_COSMO_Volue_cubic_ang 553.5

PM7_Electron_Affinity_ev 3.58

PM7_Ionization_Energy_ev 11.601

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -7.5905

PM7_Electronigativity_ev 7.5905

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 7.1831056289739434

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-ium-1-yl)propylamino]-1,8-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)NCCC[NH+]4CCN(CC4)C)Cl

Canonical_SMILES CN1CC[NH+](CC1)CCCNc1ccc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27)/p+1/fC23H28Cl2N5O/h26,30H/q+1

InChI_3D 1S/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27)/p+1

AuxInfo 1/1/N:20,19,1,21,3,4,2,5,23,22,15,16,17,18,12,6,13,8,9,11,7,10,14,30,31,28,24,26,25,27,29/E:(5,6)(11,12)(13,14)(18,19)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;d6;s5;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s10d11;s10s14s19;s15s16s20;s17s18s22;s11s23;d14;s8;s9;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s27;/rC:6.0791,-1.5167,0;.8707,-.4993,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;5.2156,-.0119,0;4.3351,-1.5173,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-6.3142,.2347,0;-6.6137,-1.4741,0;-5.3242,.0611,0;-5.6237,-1.6476,0;2.6154,2.5125,0;-7.9391,-.3612,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;.8707,1.5185,0;2.6125,1.5125,0;-6.9541,-.5338,0;-4.9741,-.8808,0;-.8675,1.5063,0;4.3535,1.4968,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;-6.748,.4834,0;-6.1441,.7048,0;-6.6136,-1.9741,0;-7.1062,-1.5605,0;-5.3257,.5611,0;-4.8322,.1504,0;-5.1914,-1.8988,0;-5.7951,-2.1173,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-8.0254,-.8537,0;-7.8528,.1313,0;-8.4316,-.2749,0;-2.3453,.0689,0;-2.8479,.9335,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;-.869,2.0063,0;-4.653,-1.2641,0;

Duplicates CHEMBL104532_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p7.sdf

Formula	C₂₃H₂₈Cl₂N₅O
MW	461.41
InChIKey	ALESBZWZJZPACS-IXSJTJICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.1197
PSA	54.6
MR	138.146
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.06919
PM7_Total_Energy_ev	-4956.95068
PM7_Electronic_Energy_ev	-48209.28214
PM7_Dipole_Debye	15.92604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.601
PM7_LUMO_Energy_ev	-3.58
PM7_COSMO_Area_square_ang	404.29
PM7_COSMO_Volue_cubic_ang	553.5
PM7_Electron_Affinity_ev	3.58
PM7_Ionization_Energy_ev	11.601
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-7.5905
PM7_Electronigativity_ev	7.5905
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	7.1831056289739434
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-ium-1-yl)propylamino]-1,8-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)NCCC[NH+]4CCN(CC4)C)Cl
Canonical_SMILES	CN1CC[NH+](CC1)CCCNc1ccc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27)/p+1/fC23H28Cl2N5O/h26,30H/q+1
InChI_3D	1S/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27)/p+1
AuxInfo	1/1/N:20,19,1,21,3,4,2,5,23,22,15,16,17,18,12,6,13,8,9,11,7,10,14,30,31,28,24,26,25,27,29/E:(5,6)(11,12)(13,14)(18,19)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;d6;s5;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s10d11;s10s14s19;s15s16s20;s17s18s22;s11s23;d14;s8;s9;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s27;/rC:6.0791,-1.5167,0;.8707,-.4993,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;5.2156,-.0119,0;4.3351,-1.5173,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-6.3142,.2347,0;-6.6137,-1.4741,0;-5.3242,.0611,0;-5.6237,-1.6476,0;2.6154,2.5125,0;-7.9391,-.3612,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;.8707,1.5185,0;2.6125,1.5125,0;-6.9541,-.5338,0;-4.9741,-.8808,0;-.8675,1.5063,0;4.3535,1.4968,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;-6.748,.4834,0;-6.1441,.7048,0;-6.6136,-1.9741,0;-7.1062,-1.5605,0;-5.3257,.5611,0;-4.8322,.1504,0;-5.1914,-1.8988,0;-5.7951,-2.1173,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-8.0254,-.8537,0;-7.8528,.1313,0;-8.4316,-.2749,0;-2.3453,.0689,0;-2.8479,.9335,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;-.869,2.0063,0;-4.653,-1.2641,0;
Duplicates	CHEMBL104532_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p7.sdf