CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195195_p0_t1 (2537879)

Formula C₂₇H₃₂N₅O₂

MW 458.58

InChIKey DVPGRHCKXXGPSR-IWRJNACANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 5.1036

PSA 78.45

MR 144.999

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.74439

PM7_Total_Energy_ev -5262.34679

PM7_Electronic_Energy_ev -49281.47739

PM7_Dipole_Debye 35.30277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.351

PM7_LUMO_Energy_ev -4.025

PM7_COSMO_Area_square_ang 484.01

PM7_COSMO_Volue_cubic_ang 564.04

PM7_Electron_Affinity_ev 4.025

PM7_Ionization_Energy_ev 10.351

PM7_Energy_Gap_ev 6.326

PM7_Global_Hardness_ev 3.163

PM7_Global_Softness_ev 0.3161555485298767

PM7_Chemical_Potential_ev -7.188

PM7_Electronigativity_ev 7.188

PM7_Back_Donation_Energy_ev -0.79075

PM7_Electrophilicity_ev 8.167458741700917

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

SMILES c1cc(ccc1c2c(c([nH]c2c3nc4ccc(cc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C)OCC

Canonical_SMILES CCOc1ccc(cc1)c1c([nH]c(c1C(=O)C)C)c1nc2c([nH]1)cc(cc2)N1CC[NH+](CC1)C

InChI 1/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30)/p+1/fC27H32N5O2/h30-31H/q+1

InChI_3D 1S/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30)/p+1

AuxInfo 1/1/N:25,23,24,26,27,1,2,4,5,6,3,21,22,19,20,7,16,18,8,13,14,11,12,10,9,15,17,30,28,29,32,31,33,34/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s8;s9;s3;s7d11;s4d7;s5d6;d9;d10;s15;s10;;;s19;s20;s16;s18;;;s25;s11d17;s12s17;s15s16;s13s19s20;s21s22s26;d18;s14s27;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;s32;/rC:4.9977,-2.7142,0;3.3485,-2.1753,0;.868,-.4979,0;;4.6854,-3.6697,0;3.0363,-3.1308,0;.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;3.7032,-3.8829,0;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;4.7283,-6.3219,0;-4.3332,2.1911,0;4.0604,-5.5777,0;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;3.3926,-4.8334,0;5.4868,-2.6104,0;3.0151,-1.8027,0;.8677,-.9979,0;-.4327,-.2506,0;5.0205,-4.0409,0;2.5467,-3.2325,0;.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;5.1005,-5.988,0;4.3562,-6.6559,0;5.0623,-6.694,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;3.6883,-5.9116,0;4.4326,-5.2437,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;

Duplicates CHEMBL5195195_p0_t1;CHEMBL5195195_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p0_t1.sdf

Formula	C₂₇H₃₂N₅O₂
MW	458.58
InChIKey	DVPGRHCKXXGPSR-IWRJNACANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	5.1036
PSA	78.45
MR	144.999
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.74439
PM7_Total_Energy_ev	-5262.34679
PM7_Electronic_Energy_ev	-49281.47739
PM7_Dipole_Debye	35.30277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.351
PM7_LUMO_Energy_ev	-4.025
PM7_COSMO_Area_square_ang	484.01
PM7_COSMO_Volue_cubic_ang	564.04
PM7_Electron_Affinity_ev	4.025
PM7_Ionization_Energy_ev	10.351
PM7_Energy_Gap_ev	6.326
PM7_Global_Hardness_ev	3.163
PM7_Global_Softness_ev	0.3161555485298767
PM7_Chemical_Potential_ev	-7.188
PM7_Electronigativity_ev	7.188
PM7_Back_Donation_Energy_ev	-0.79075
PM7_Electrophilicity_ev	8.167458741700917
OPENEYE_Name	1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(ccc1c2c(c([nH]c2c3nc4ccc(cc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C)OCC
Canonical_SMILES	CCOc1ccc(cc1)c1c([nH]c(c1C(=O)C)C)c1nc2c([nH]1)cc(cc2)N1CC[NH+](CC1)C
InChI	1/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30)/p+1/fC27H32N5O2/h30-31H/q+1
InChI_3D	1S/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30)/p+1
AuxInfo	1/1/N:25,23,24,26,27,1,2,4,5,6,3,21,22,19,20,7,16,18,8,13,14,11,12,10,9,15,17,30,28,29,32,31,33,34/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s8;s9;s3;s7d11;s4d7;s5d6;d9;d10;s15;s10;;;s19;s20;s16;s18;;;s25;s11d17;s12s17;s15s16;s13s19s20;s21s22s26;d18;s14s27;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;s32;/rC:4.9977,-2.7142,0;3.3485,-2.1753,0;.868,-.4979,0;;4.6854,-3.6697,0;3.0363,-3.1308,0;.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;3.7032,-3.8829,0;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;4.7283,-6.3219,0;-4.3332,2.1911,0;4.0604,-5.5777,0;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;3.3926,-4.8334,0;5.4868,-2.6104,0;3.0151,-1.8027,0;.8677,-.9979,0;-.4327,-.2506,0;5.0205,-4.0409,0;2.5467,-3.2325,0;.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;5.1005,-5.988,0;4.3562,-6.6559,0;5.0623,-6.694,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;3.6883,-5.9116,0;4.4326,-5.2437,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;
Duplicates	CHEMBL5195195_p0_t1;CHEMBL5195195_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p0_t1.sdf