CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193276_p7_t0 (2535759)

Formula C₂₂H₂₈N₅O

MW 378.5

InChIKey DOPJMIXXCMACLR-GMEIPKGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

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 0

XLogP3 0

XLogP 3.26

logP 3.9153

PSA 69.22

MR 120.73

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.62952

PM7_Total_Energy_ev -4297.9887

PM7_Electronic_Energy_ev -36935.01748

PM7_Dipole_Debye 32.00967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.597

PM7_LUMO_Energy_ev -4.01

PM7_COSMO_Area_square_ang 409.43

PM7_COSMO_Volue_cubic_ang 475.63

PM7_Electron_Affinity_ev 4.01

PM7_Ionization_Energy_ev 10.597

PM7_Energy_Gap_ev 6.587

PM7_Global_Hardness_ev 3.2935

PM7_Global_Softness_ev 0.3036283588887202

PM7_Chemical_Potential_ev -7.3035

PM7_Electronigativity_ev 7.3035

PM7_Back_Donation_Energy_ev -0.823375

PM7_Electrophilicity_ev 8.097937186883255

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

SMILES c1cc(cc2c1[nH]c(n2)c3c(c(c([nH]3)C)C(=O)C)C4CC4)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1[nH]c(c(c1C1CC1)C(=O)C)C

InChI 1/C22H27N5O/c1-13-19(14(2)28)20(15-4-5-15)21(23-13)22-24-17-7-6-16(12-18(17)25-22)27-10-8-26(3)9-11-27/h6-7,12,15,23H,4-5,8-11H2,1-3H3,(H,24,25)/p+1/fC22H28N5O/h24,26H/q+1

InChI_3D 1S/C22H27N5O/c1-13-19(14(2)28)20(15-4-5-15)21(23-13)22-24-17-7-6-16(12-18(17)25-22)27-10-8-26(3)9-11-27/h6-7,12,15,23H,4-5,8-11H2,1-3H3,(H,24,25)/p+1

AuxInfo 1/1/N:20,21,22,13,14,2,1,17,18,15,16,3,10,12,19,8,7,6,4,5,9,11,25,24,23,27,26,28/E:(4,5)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;s13;;;s15;s16;s5s13s14;s10;s12;;s6d11;s7s11;s9s10;s8s15s16;s17s18s22;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;/rC:.868,.5079,0;;.868,-1.5037,0;5.8283,-1.005,0;4.8754,-1.3132,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.827,-.0051,0;3.2858,-.5036,0;6.6373,-1.5928,0;3.3422,-2.8386,0;3.7163,-3.766,0;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;4.3344,-2.9775,0;6.637,.5813,0;7.5508,-1.1861,0;-3.5895,-2.3404,0;2.6938,-1.3184,0;2.6938,.311,0;4.8771,.3086,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5327,-2.5873,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.8531,-2.9425,0;3.3246,-2.3389,0;4.0504,-4.138,0;3.292,-4.0306,0;-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;4.7756,-3.2126,0;6.9302,.1763,0;6.3439,.9863,0;7.0421,.8745,0;7.3475,-.7293,0;7.7542,-1.6429,0;8.0076,-.9827,0;-3.5024,-1.848,0;-3.6766,-2.8327,0;-4.0819,-2.2533,0;2.8483,.7865,0;4.7239,.7846,0;-2.7742,-2.985,0;

Duplicates CHEMBL5193276_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p7_t0.sdf

Formula	C₂₂H₂₈N₅O
MW	378.5
InChIKey	DOPJMIXXCMACLR-GMEIPKGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
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	0
XLogP3	0
XLogP	3.26
logP	3.9153
PSA	69.22
MR	120.73
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.62952
PM7_Total_Energy_ev	-4297.9887
PM7_Electronic_Energy_ev	-36935.01748
PM7_Dipole_Debye	32.00967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.597
PM7_LUMO_Energy_ev	-4.01
PM7_COSMO_Area_square_ang	409.43
PM7_COSMO_Volue_cubic_ang	475.63
PM7_Electron_Affinity_ev	4.01
PM7_Ionization_Energy_ev	10.597
PM7_Energy_Gap_ev	6.587
PM7_Global_Hardness_ev	3.2935
PM7_Global_Softness_ev	0.3036283588887202
PM7_Chemical_Potential_ev	-7.3035
PM7_Electronigativity_ev	7.3035
PM7_Back_Donation_Energy_ev	-0.823375
PM7_Electrophilicity_ev	8.097937186883255
OPENEYE_Name	1-[4-cyclopropyl-2-methyl-5-[5-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1[nH]c(n2)c3c(c(c([nH]3)C)C(=O)C)C4CC4)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1[nH]c(c(c1C1CC1)C(=O)C)C
InChI	1/C22H27N5O/c1-13-19(14(2)28)20(15-4-5-15)21(23-13)22-24-17-7-6-16(12-18(17)25-22)27-10-8-26(3)9-11-27/h6-7,12,15,23H,4-5,8-11H2,1-3H3,(H,24,25)/p+1/fC22H28N5O/h24,26H/q+1
InChI_3D	1S/C22H27N5O/c1-13-19(14(2)28)20(15-4-5-15)21(23-13)22-24-17-7-6-16(12-18(17)25-22)27-10-8-26(3)9-11-27/h6-7,12,15,23H,4-5,8-11H2,1-3H3,(H,24,25)/p+1
AuxInfo	1/1/N:20,21,22,13,14,2,1,17,18,15,16,3,10,12,19,8,7,6,4,5,9,11,25,24,23,27,26,28/E:(4,5)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;s13;;;s15;s16;s5s13s14;s10;s12;;s6d11;s7s11;s9s10;s8s15s16;s17s18s22;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;/rC:.868,.5079,0;;.868,-1.5037,0;5.8283,-1.005,0;4.8754,-1.3132,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.827,-.0051,0;3.2858,-.5036,0;6.6373,-1.5928,0;3.3422,-2.8386,0;3.7163,-3.766,0;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;4.3344,-2.9775,0;6.637,.5813,0;7.5508,-1.1861,0;-3.5895,-2.3404,0;2.6938,-1.3184,0;2.6938,.311,0;4.8771,.3086,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5327,-2.5873,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.8531,-2.9425,0;3.3246,-2.3389,0;4.0504,-4.138,0;3.292,-4.0306,0;-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;4.7756,-3.2126,0;6.9302,.1763,0;6.3439,.9863,0;7.0421,.8745,0;7.3475,-.7293,0;7.7542,-1.6429,0;8.0076,-.9827,0;-3.5024,-1.848,0;-3.6766,-2.8327,0;-4.0819,-2.2533,0;2.8483,.7865,0;4.7239,.7846,0;-2.7742,-2.985,0;
Duplicates	CHEMBL5193276_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p7_t0.sdf