CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188717_p7_t0 (2530717)

Formula C₂₇H₃₂N₅O₃

MW 474.58

InChIKey MSDQTGAYROBTIQ-ICDNNTQYNA-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 136.93266

PM7_Total_Energy_ev -5556.95898

PM7_Electronic_Energy_ev -52311.75489

PM7_Dipole_Debye 36.36111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.469

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 484.06

PM7_COSMO_Volue_cubic_ang 575.8

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 10.469

PM7_Energy_Gap_ev 6.493

PM7_Global_Hardness_ev 3.2465

PM7_Global_Softness_ev 0.30802402587401817

PM7_Chemical_Potential_ev -7.2225

PM7_Electronigativity_ev 7.2225

PM7_Back_Donation_Energy_ev -0.811625

PM7_Electrophilicity_ev 8.033960611427691

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

SMILES c1cc(c(cc1c2c(c([nH]c2c3nc4cc(ccc4[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)ccc(c2)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/h29,31H/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:23,24,25,26,27,1,3,2,4,21,22,19,20,5,6,16,18,7,12,11,10,13,14,9,8,15,17,30,29,28,32,31,33,34,35/E:(10,11)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s7;s8;s6;s2d10;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:3.3494,-3.1854,0;.868,.5079,0;;3.0346,-4.1346,0;4.9979,-3.7268,0;.868,-1.5037,0;4.3276,-2.9777,0;4.8711,-1.3143,0;5.8237,-1.0051,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.7049,-4.8837,0;4.6899,-4.6836,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;6.6318,-1.5942,0;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;6.6365,.5828,0;7.546,-1.1888,0;-3.5895,-2.3404,0;2.4107,-6.0349,0;5.0448,-6.3789,0;2.6938,-1.3184,0;2.6938,.311,0;4.8713,.3076,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5257,-2.5885,0;3.3901,-5.8329,0;5.3567,-5.4288,0;3.016,-2.8128,0;.868,1.0079,0;-.4337,.2487,0;2.5451,-4.2363,0;5.487,-3.6229,0;.8677,-2.0037,0;-1.4091,-.623,0;-2.0522,-.623,0;-.6891,-2.9764,0;-.369,-2.4186,0;-2.7712,-1.0397,0;-3.093,-1.5952,0;-2.0503,-3.3955,0;-1.4082,-3.3927,0;6.3434,.9878,0;6.9297,.1778,0;7.0416,.876,0;7.3433,-.7318,0;7.7487,-1.6459,0;8.0031,-.9862,0;-3.5024,-1.848,0;-3.6766,-2.8327,0;-4.0819,-2.2533,0;2.3097,-5.5452,0;2.5117,-6.5246,0;1.921,-6.1358,0;5.5198,-6.5349,0;4.5697,-6.2229,0;4.8888,-6.854,0;2.8483,.7865,0;4.7162,.783,0;-2.7742,-2.985,0;

Duplicates CHEMBL5188717_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p7_t0.sdf

Formula	C₂₇H₃₂N₅O₃
MW	474.58
InChIKey	MSDQTGAYROBTIQ-ICDNNTQYNA-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	136.93266
PM7_Total_Energy_ev	-5556.95898
PM7_Electronic_Energy_ev	-52311.75489
PM7_Dipole_Debye	36.36111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.469
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	484.06
PM7_COSMO_Volue_cubic_ang	575.8
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	10.469
PM7_Energy_Gap_ev	6.493
PM7_Global_Hardness_ev	3.2465
PM7_Global_Softness_ev	0.30802402587401817
PM7_Chemical_Potential_ev	-7.2225
PM7_Electronigativity_ev	7.2225
PM7_Back_Donation_Energy_ev	-0.811625
PM7_Electrophilicity_ev	8.033960611427691
OPENEYE_Name	1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[5-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(c(cc1c2c(c([nH]c2c3nc4cc(ccc4[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)ccc(c2)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/h29,31H/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:23,24,25,26,27,1,3,2,4,21,22,19,20,5,6,16,18,7,12,11,10,13,14,9,8,15,17,30,29,28,32,31,33,34,35/E:(10,11)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s7;s8;s6;s2d10;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:3.3494,-3.1854,0;.868,.5079,0;;3.0346,-4.1346,0;4.9979,-3.7268,0;.868,-1.5037,0;4.3276,-2.9777,0;4.8711,-1.3143,0;5.8237,-1.0051,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.7049,-4.8837,0;4.6899,-4.6836,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;6.6318,-1.5942,0;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;6.6365,.5828,0;7.546,-1.1888,0;-3.5895,-2.3404,0;2.4107,-6.0349,0;5.0448,-6.3789,0;2.6938,-1.3184,0;2.6938,.311,0;4.8713,.3076,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5257,-2.5885,0;3.3901,-5.8329,0;5.3567,-5.4288,0;3.016,-2.8128,0;.868,1.0079,0;-.4337,.2487,0;2.5451,-4.2363,0;5.487,-3.6229,0;.8677,-2.0037,0;-1.4091,-.623,0;-2.0522,-.623,0;-.6891,-2.9764,0;-.369,-2.4186,0;-2.7712,-1.0397,0;-3.093,-1.5952,0;-2.0503,-3.3955,0;-1.4082,-3.3927,0;6.3434,.9878,0;6.9297,.1778,0;7.0416,.876,0;7.3433,-.7318,0;7.7487,-1.6459,0;8.0031,-.9862,0;-3.5024,-1.848,0;-3.6766,-2.8327,0;-4.0819,-2.2533,0;2.3097,-5.5452,0;2.5117,-6.5246,0;1.921,-6.1358,0;5.5198,-6.5349,0;4.5697,-6.2229,0;4.8888,-6.854,0;2.8483,.7865,0;4.7162,.783,0;-2.7742,-2.985,0;
Duplicates	CHEMBL5188717_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188717_p7_t0.sdf