CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187671_p0_t1 (2529592)

Formula C₂₅H₂₇ClN₅O

MW 448.97

InChIKey PFZWRHWRSQPDPS-GCIZVLRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 5.3583

PSA 69.22

MR 138.71

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.04206

PM7_Total_Energy_ev -4920.85541

PM7_Electronic_Energy_ev -44419.02599

PM7_Dipole_Debye 35.05395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.514

PM7_LUMO_Energy_ev -4.069

PM7_COSMO_Area_square_ang 453.1

PM7_COSMO_Volue_cubic_ang 536.97

PM7_Electron_Affinity_ev 4.069

PM7_Ionization_Energy_ev 10.514

PM7_Energy_Gap_ev 6.445

PM7_Global_Hardness_ev 3.2225

PM7_Global_Softness_ev 0.3103180760279286

PM7_Chemical_Potential_ev -7.2915

PM7_Electronigativity_ev 7.2915

PM7_Back_Donation_Energy_ev -0.805625

PM7_Electrophilicity_ev 8.249181109387122

OPENEYE_Name 1-[4-(3-chlorophenyl)-2-methyl-5-[6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone

SMILES c1cc(cc(c1)Cl)c2c(c([nH]c2c3nc4ccc(cc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1[nH]c(c(c1c1cccc(c1)Cl)C(=O)C)C

InChI 1/C25H26ClN5O/c1-15-22(16(2)32)23(17-5-4-6-18(26)13-17)24(27-15)25-28-20-8-7-19(14-21(20)29-25)31-11-9-30(3)10-12-31/h4-8,13-14,27H,9-12H2,1-3H3,(H,28,29)/p+1/fC25H27ClN5O/h29-30H/q+1

InChI_3D 1S/C25H26ClN5O/c1-15-22(16(2)32)23(17-5-4-6-18(26)13-17)24(27-15)25-28-20-8-7-19(14-21(20)29-25)31-11-9-30(3)10-12-31/h4-8,13-14,27H,9-12H2,1-3H3,(H,28,29)/p+1

AuxInfo 1/1/N:23,24,25,1,2,5,4,3,21,22,19,20,6,7,16,18,8,14,13,11,12,10,9,15,17,32,28,26,27,30,29,31/E:(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s8;s9;s3;s7d11;s4d7;d5s6;d9;d10;s15;s10;;;s19;s20;s16;s18;;s11d17;s12s17;s15s16;s13s19s20;s21s22s25;d18;s14;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;s30;/rC:4.6879,-3.6691,0;4.9944,-2.7171,0;.868,-.4979,0;;3.7047,-3.8778,0;3.3443,-2.1807,0;.868,1.5137,0;4.3276,-1.9719,0;4.8711,-.3085,0;5.8237,.0007,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.0279,-3.1347,0;4.2858,.5023,0;5.8265,1.0023,0;3.2858,.5022,0;6.6318,-.5884,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;6.6365,1.5886,0;7.546,-.183,0;-4.3332,2.1911,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8713,1.3134,0;-.8675,1.5033,0;-2.6113,2.5033,0;6.5257,-1.5827,0;2.0497,-3.3424,0;5.023,-4.0402,0;5.4835,-2.6133,0;.8677,-.9979,0;-.4327,-.2506,0;3.5515,-4.3538,0;3.0109,-1.808,0;.868,2.0137,0;-1.4074,.6169,0;-2.0506,.6141,0;-.6975,2.9735,0;-.3751,2.417,0;-2.7713,1.0277,0;-3.0955,1.5819,0;-2.0606,3.3866,0;-1.4185,3.3866,0;6.3434,1.9936,0;6.9297,1.1836,0;7.0416,1.8818,0;7.7487,-.6401,0;7.3433,.274,0;8.0031,.0196,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;

Duplicates CHEMBL5187671_p0_t1;CHEMBL5187671_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p0_t1.sdf

Formula	C₂₅H₂₇ClN₅O
MW	448.97
InChIKey	PFZWRHWRSQPDPS-GCIZVLRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	5.3583
PSA	69.22
MR	138.71
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.04206
PM7_Total_Energy_ev	-4920.85541
PM7_Electronic_Energy_ev	-44419.02599
PM7_Dipole_Debye	35.05395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.514
PM7_LUMO_Energy_ev	-4.069
PM7_COSMO_Area_square_ang	453.1
PM7_COSMO_Volue_cubic_ang	536.97
PM7_Electron_Affinity_ev	4.069
PM7_Ionization_Energy_ev	10.514
PM7_Energy_Gap_ev	6.445
PM7_Global_Hardness_ev	3.2225
PM7_Global_Softness_ev	0.3103180760279286
PM7_Chemical_Potential_ev	-7.2915
PM7_Electronigativity_ev	7.2915
PM7_Back_Donation_Energy_ev	-0.805625
PM7_Electrophilicity_ev	8.249181109387122
OPENEYE_Name	1-[4-(3-chlorophenyl)-2-methyl-5-[6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc(c1)Cl)c2c(c([nH]c2c3nc4ccc(cc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1[nH]c(c(c1c1cccc(c1)Cl)C(=O)C)C
InChI	1/C25H26ClN5O/c1-15-22(16(2)32)23(17-5-4-6-18(26)13-17)24(27-15)25-28-20-8-7-19(14-21(20)29-25)31-11-9-30(3)10-12-31/h4-8,13-14,27H,9-12H2,1-3H3,(H,28,29)/p+1/fC25H27ClN5O/h29-30H/q+1
InChI_3D	1S/C25H26ClN5O/c1-15-22(16(2)32)23(17-5-4-6-18(26)13-17)24(27-15)25-28-20-8-7-19(14-21(20)29-25)31-11-9-30(3)10-12-31/h4-8,13-14,27H,9-12H2,1-3H3,(H,28,29)/p+1
AuxInfo	1/1/N:23,24,25,1,2,5,4,3,21,22,19,20,6,7,16,18,8,14,13,11,12,10,9,15,17,32,28,26,27,30,29,31/E:(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s8;s9;s3;s7d11;s4d7;d5s6;d9;d10;s15;s10;;;s19;s20;s16;s18;;s11d17;s12s17;s15s16;s13s19s20;s21s22s25;d18;s14;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;s30;/rC:4.6879,-3.6691,0;4.9944,-2.7171,0;.868,-.4979,0;;3.7047,-3.8778,0;3.3443,-2.1807,0;.868,1.5137,0;4.3276,-1.9719,0;4.8711,-.3085,0;5.8237,.0007,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.0279,-3.1347,0;4.2858,.5023,0;5.8265,1.0023,0;3.2858,.5022,0;6.6318,-.5884,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;6.6365,1.5886,0;7.546,-.183,0;-4.3332,2.1911,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8713,1.3134,0;-.8675,1.5033,0;-2.6113,2.5033,0;6.5257,-1.5827,0;2.0497,-3.3424,0;5.023,-4.0402,0;5.4835,-2.6133,0;.8677,-.9979,0;-.4327,-.2506,0;3.5515,-4.3538,0;3.0109,-1.808,0;.868,2.0137,0;-1.4074,.6169,0;-2.0506,.6141,0;-.6975,2.9735,0;-.3751,2.417,0;-2.7713,1.0277,0;-3.0955,1.5819,0;-2.0606,3.3866,0;-1.4185,3.3866,0;6.3434,1.9936,0;6.9297,1.1836,0;7.0416,1.8818,0;7.7487,-.6401,0;7.3433,.274,0;8.0031,.0196,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;
Duplicates	CHEMBL5187671_p0_t1;CHEMBL5187671_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p0_t1.sdf