CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195019_p0_t0 (2537683)

Formula C₂₃H₂₇N₇O

MW 417.51

InChIKey RWHIEFHJMQOKMA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.2242

PSA 85.84

MR 129.784

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.59695

PM7_Total_Energy_ev -4786.09252

PM7_Electronic_Energy_ev -42154.5413

PM7_Dipole_Debye 5.13571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.864

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 438.02

PM7_COSMO_Volue_cubic_ang 501.27

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 7.864

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -4.1535

PM7_Electronigativity_ev 4.1535

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 2.3246950882630375

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

SMILES c1cc(cc2c1[nH]c(n2)c3c(c(c([nH]3)C)C(=O)C)c4cnn(c4)C)N5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1[nH]c(c(c1c1cnn(c1)C)C(=O)C)C

InChI 1/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)

AuxInfo 1/1/N:20,21,23,22,2,1,18,19,16,17,3,4,5,13,15,6,11,10,9,8,7,12,14,24,27,26,25,30,28,29,31/E:(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4d5;s6;s7;s3;s1d9;s2d3;d7;d8;s12;s8;;;s16;s17;s13;s15;;;d4;s9d14;s10s14;s12s13;s5s22s24;s11s16s17;s18s19s23;d15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;/rC:.868,.5079,0;;.868,-1.5037,0;5.1459,-3.0755,0;3.6079,-2.5739,0;4.5605,-2.2648,0;4.8711,-1.3143,0;5.8237,-1.0051,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;6.6318,-1.5942,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;6.6365,.5828,0;7.546,-1.1888,0;2.7951,-4.1619,0;-3.4701,-3.0158,0;4.5604,-3.8866,0;2.6938,-1.3184,0;2.6938,.311,0;4.8713,.3076,0;3.6052,-3.5755,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5257,-2.5885,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.6459,-3.0755,0;3.2039,-2.2794,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;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;3.0883,-4.5669,0;2.5019,-3.7568,0;2.3901,-4.455,0;-3.2195,-3.4484,0;-3.7207,-2.5831,0;-3.9028,-3.2664,0;2.8483,.7865,0;4.7162,.783,0;

Duplicates CHEMBL5195019_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t0.sdf

Formula	C₂₃H₂₇N₇O
MW	417.51
InChIKey	RWHIEFHJMQOKMA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.2242
PSA	85.84
MR	129.784
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.59695
PM7_Total_Energy_ev	-4786.09252
PM7_Electronic_Energy_ev	-42154.5413
PM7_Dipole_Debye	5.13571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.864
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	438.02
PM7_COSMO_Volue_cubic_ang	501.27
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	7.864
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-4.1535
PM7_Electronigativity_ev	4.1535
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	2.3246950882630375
OPENEYE_Name	1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1[nH]c(n2)c3c(c(c([nH]3)C)C(=O)C)c4cnn(c4)C)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1[nH]c(c(c1c1cnn(c1)C)C(=O)C)C
InChI	1/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)
AuxInfo	1/1/N:20,21,23,22,2,1,18,19,16,17,3,4,5,13,15,6,11,10,9,8,7,12,14,24,27,26,25,30,28,29,31/E:(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4d5;s6;s7;s3;s1d9;s2d3;d7;d8;s12;s8;;;s16;s17;s13;s15;;;d4;s9d14;s10s14;s12s13;s5s22s24;s11s16s17;s18s19s23;d15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;/rC:.868,.5079,0;;.868,-1.5037,0;5.1459,-3.0755,0;3.6079,-2.5739,0;4.5605,-2.2648,0;4.8711,-1.3143,0;5.8237,-1.0051,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;6.6318,-1.5942,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;6.6365,.5828,0;7.546,-1.1888,0;2.7951,-4.1619,0;-3.4701,-3.0158,0;4.5604,-3.8866,0;2.6938,-1.3184,0;2.6938,.311,0;4.8713,.3076,0;3.6052,-3.5755,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5257,-2.5885,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.6459,-3.0755,0;3.2039,-2.2794,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;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;3.0883,-4.5669,0;2.5019,-3.7568,0;2.3901,-4.455,0;-3.2195,-3.4484,0;-3.7207,-2.5831,0;-3.9028,-3.2664,0;2.8483,.7865,0;4.7162,.783,0;
Duplicates	CHEMBL5195019_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t0.sdf