CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188717_p0_t1 (2530716)

Formula C₂₇H₃₂N₅O₃

MW 474.58

InChIKey MSDQTGAYROBTIQ-OUQZKRMTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.7221

PSA 87.68

MR 146.684

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.36274

PM7_Total_Energy_ev -5557.03083

PM7_Electronic_Energy_ev -52869.94315

PM7_Dipole_Debye 34.15723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.381

PM7_LUMO_Energy_ev -3.998

PM7_COSMO_Area_square_ang 485.75

PM7_COSMO_Volue_cubic_ang 580.87

PM7_Electron_Affinity_ev 3.998

PM7_Ionization_Energy_ev 10.381

PM7_Energy_Gap_ev 6.383

PM7_Global_Hardness_ev 3.1915

PM7_Global_Softness_ev 0.31333228889237036

PM7_Chemical_Potential_ev -7.1895

PM7_Electronigativity_ev 7.1895

PM7_Back_Donation_Energy_ev -0.797875

PM7_Electrophilicity_ev 8.097902279492402

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

SMILES c1cc(c(cc1c2c(c([nH]c2c3nc4ccc(cc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1c([nH]c(c1C(=O)C)C)c1nc2c([nH]1)cc(cc2)N1CC[NH+](CC1)C

InChI 1/C27H31N5O3/c1-16-24(17(2)33)25(18-6-9-22(34-4)23(14-18)35-5)26(28-16)27-29-20-8-7-19(15-21(20)30-27)32-12-10-31(3)11-13-32/h6-9,14-15,28H,10-13H2,1-5H3,(H,29,30)/p+1/fC27H32N5O3/h30-31H/q+1

InChI_3D 1S/C27H31N5O3/c1-16-24(17(2)33)25(18-6-9-22(34-4)23(14-18)35-5)26(28-16)27-29-20-8-7-19(15-21(20)30-27)32-12-10-31(3)11-13-32/h6-9,14-15,28H,10-13H2,1-5H3,(H,29,30)/p+1

AuxInfo 1/1/N:23,24,25,26,27,1,3,2,4,21,22,19,20,5,6,16,18,7,12,10,11,13,14,9,8,15,17,30,28,29,32,31,33,34,35/E:(10,11)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s7;s8;s2;s6d10;s3d6;s4;s5d13;d8;d9;s15;s9;;;s19;s20;s16;s18;;;;s10d17;s11s17;s15s16;s12s19s20;s21s22s25;d18;s13s26;s14s27;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;s32;/rC:4.9944,-2.7171,0;.868,-.4979,0;;4.6879,-3.6691,0;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;3.7047,-3.8778,0;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;4.0694,-5.5711,0;1.7404,-4.2934,0;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;3.3983,-4.8297,0;2.0497,-3.3424,0;5.4835,-2.6133,0;.8677,-.9979,0;-.4327,-.2506,0;5.023,-4.0402,0;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;4.4401,-5.2355,0;3.6988,-5.9066,0;4.405,-5.9417,0;2.2159,-4.448,0;1.265,-4.1388,0;1.5858,-4.7689,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;

Duplicates CHEMBL5188717_p0_t1;CHEMBL5188717_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p0_t1.sdf

Formula	C₂₇H₃₂N₅O₃
MW	474.58
InChIKey	MSDQTGAYROBTIQ-OUQZKRMTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.7221
PSA	87.68
MR	146.684
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.36274
PM7_Total_Energy_ev	-5557.03083
PM7_Electronic_Energy_ev	-52869.94315
PM7_Dipole_Debye	34.15723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.381
PM7_LUMO_Energy_ev	-3.998
PM7_COSMO_Area_square_ang	485.75
PM7_COSMO_Volue_cubic_ang	580.87
PM7_Electron_Affinity_ev	3.998
PM7_Ionization_Energy_ev	10.381
PM7_Energy_Gap_ev	6.383
PM7_Global_Hardness_ev	3.1915
PM7_Global_Softness_ev	0.31333228889237036
PM7_Chemical_Potential_ev	-7.1895
PM7_Electronigativity_ev	7.1895
PM7_Back_Donation_Energy_ev	-0.797875
PM7_Electrophilicity_ev	8.097902279492402
OPENEYE_Name	1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(c(cc1c2c(c([nH]c2c3nc4ccc(cc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1c([nH]c(c1C(=O)C)C)c1nc2c([nH]1)cc(cc2)N1CC[NH+](CC1)C
InChI	1/C27H31N5O3/c1-16-24(17(2)33)25(18-6-9-22(34-4)23(14-18)35-5)26(28-16)27-29-20-8-7-19(15-21(20)30-27)32-12-10-31(3)11-13-32/h6-9,14-15,28H,10-13H2,1-5H3,(H,29,30)/p+1/fC27H32N5O3/h30-31H/q+1
InChI_3D	1S/C27H31N5O3/c1-16-24(17(2)33)25(18-6-9-22(34-4)23(14-18)35-5)26(28-16)27-29-20-8-7-19(15-21(20)30-27)32-12-10-31(3)11-13-32/h6-9,14-15,28H,10-13H2,1-5H3,(H,29,30)/p+1
AuxInfo	1/1/N:23,24,25,26,27,1,3,2,4,21,22,19,20,5,6,16,18,7,12,10,11,13,14,9,8,15,17,30,28,29,32,31,33,34,35/E:(10,11)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s7;s8;s2;s6d10;s3d6;s4;s5d13;d8;d9;s15;s9;;;s19;s20;s16;s18;;;;s10d17;s11s17;s15s16;s12s19s20;s21s22s25;d18;s13s26;s14s27;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;s32;/rC:4.9944,-2.7171,0;.868,-.4979,0;;4.6879,-3.6691,0;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;3.7047,-3.8778,0;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;4.0694,-5.5711,0;1.7404,-4.2934,0;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;3.3983,-4.8297,0;2.0497,-3.3424,0;5.4835,-2.6133,0;.8677,-.9979,0;-.4327,-.2506,0;5.023,-4.0402,0;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;4.4401,-5.2355,0;3.6988,-5.9066,0;4.405,-5.9417,0;2.2159,-4.448,0;1.265,-4.1388,0;1.5858,-4.7689,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;
Duplicates	CHEMBL5188717_p0_t1;CHEMBL5188717_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p0_t1.sdf