CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195019_p0_t1 (2537684)

Formula C₂₃H₂₈N₇O

MW 418.52

InChIKey RWHIEFHJMQOKMA-PIMMKBISNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.4384

PSA 87.04

MR 130.747

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 235.09177

PM7_Total_Energy_ev -4793.19222

PM7_Electronic_Energy_ev -42816.38582

PM7_Dipole_Debye 34.17194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.306

PM7_LUMO_Energy_ev -4.016

PM7_COSMO_Area_square_ang 439.9

PM7_COSMO_Volue_cubic_ang 510.32

PM7_Electron_Affinity_ev 4.016

PM7_Ionization_Energy_ev 10.306

PM7_Energy_Gap_ev 6.29

PM7_Global_Hardness_ev 3.145

PM7_Global_Softness_ev 0.3179650238473768

PM7_Chemical_Potential_ev -7.161

PM7_Electronigativity_ev 7.161

PM7_Back_Donation_Energy_ev -0.78625

PM7_Electrophilicity_ev 8.152610651828299

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

SMILES c1cc(cc2c1nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)c4cnn(c4)C)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)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)/p+1/fC23H28N7O/h27-28H/q+1

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)/p+1

AuxInfo 1/1/N:20,21,23,22,2,1,18,19,16,17,3,4,5,13,15,6,11,9,10,8,7,12,14,24,27,25,26,30,28,29,31/E:(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4d5;s6;s7;s1;s3d9;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;s30;/rC:.868,-.4979,0;;.868,1.5137,0;5.1459,-2.0697,0;3.6079,-1.5681,0;4.5605,-1.259,0;4.8711,-.3085,0;5.8237,.0007,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;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;2.7951,-3.1561,0;-4.3332,2.1911,0;4.5604,-2.8808,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8713,1.3134,0;3.6052,-2.5697,0;-.8675,1.5033,0;-2.6113,2.5033,0;6.5257,-1.5827,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.6459,-2.0697,0;3.2039,-1.2736,0;-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;2.5019,-2.751,0;3.0883,-3.5611,0;2.3901,-3.4492,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;

Duplicates CHEMBL5195019_p0_t1;CHEMBL5195019_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t1.sdf

Formula	C₂₃H₂₈N₇O
MW	418.52
InChIKey	RWHIEFHJMQOKMA-PIMMKBISNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.4384
PSA	87.04
MR	130.747
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	235.09177
PM7_Total_Energy_ev	-4793.19222
PM7_Electronic_Energy_ev	-42816.38582
PM7_Dipole_Debye	34.17194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.306
PM7_LUMO_Energy_ev	-4.016
PM7_COSMO_Area_square_ang	439.9
PM7_COSMO_Volue_cubic_ang	510.32
PM7_Electron_Affinity_ev	4.016
PM7_Ionization_Energy_ev	10.306
PM7_Energy_Gap_ev	6.29
PM7_Global_Hardness_ev	3.145
PM7_Global_Softness_ev	0.3179650238473768
PM7_Chemical_Potential_ev	-7.161
PM7_Electronigativity_ev	7.161
PM7_Back_Donation_Energy_ev	-0.78625
PM7_Electrophilicity_ev	8.152610651828299
OPENEYE_Name	1-[2-methyl-5-[6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)c4cnn(c4)C)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)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)/p+1/fC23H28N7O/h27-28H/q+1
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)/p+1
AuxInfo	1/1/N:20,21,23,22,2,1,18,19,16,17,3,4,5,13,15,6,11,9,10,8,7,12,14,24,27,25,26,30,28,29,31/E:(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4d5;s6;s7;s1;s3d9;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;s30;/rC:.868,-.4979,0;;.868,1.5137,0;5.1459,-2.0697,0;3.6079,-1.5681,0;4.5605,-1.259,0;4.8711,-.3085,0;5.8237,.0007,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;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;2.7951,-3.1561,0;-4.3332,2.1911,0;4.5604,-2.8808,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8713,1.3134,0;3.6052,-2.5697,0;-.8675,1.5033,0;-2.6113,2.5033,0;6.5257,-1.5827,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.6459,-2.0697,0;3.2039,-1.2736,0;-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;2.5019,-2.751,0;3.0883,-3.5611,0;2.3901,-3.4492,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;
Duplicates	CHEMBL5195019_p0_t1;CHEMBL5195019_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p0_t1.sdf