CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191301_p7 (2533604)

Formula C₂₇H₃₃N₆O₃

MW 489.6

InChIKey XGKDTJAGVPINNR-RRNZSENRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.6231

PSA 100.57

MR 147.62

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.61328

PM7_Total_Energy_ev -5756.59805

PM7_Electronic_Energy_ev -53309.15093

PM7_Dipole_Debye 31.97091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev -3.942

PM7_COSMO_Area_square_ang 506.69

PM7_COSMO_Volue_cubic_ang 603.98

PM7_Electron_Affinity_ev 3.942

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 6.129

PM7_Global_Hardness_ev 3.0645

PM7_Global_Softness_ev 0.32631750693424705

PM7_Chemical_Potential_ev -7.0065

PM7_Electronigativity_ev 7.0065

PM7_Back_Donation_Energy_ev -0.766125

PM7_Electrophilicity_ev 8.009633259911894

OPENEYE_Name [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-benzimidazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

SMILES c1cc2c(cc1C(=O)N3CC[NH+](CC3)CC)[nH]c(n2)c4cc([nH]n4)CCc5cc(cc(c5)OC)OC

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)C(=O)N2CC[NH+](CC2)CC)cc(c1)OC

InChI 1/C27H32N6O3/c1-4-32-9-11-33(12-10-32)27(34)19-6-8-23-24(15-19)29-26(28-23)25-16-20(30-31-25)7-5-18-13-21(35-2)17-22(14-18)36-3/h6,8,13-17H,4-5,7,9-12H2,1-3H3,(H,28,29)(H,30,31)/p+1/fC27H33N6O3/h29-30,32H/q+1

InChI_3D 1S/C27H32N6O3/c1-4-32-9-11-33(12-10-32)27(34)19-6-8-23-24(15-19)29-26(28-23)25-16-20(30-31-25)7-5-18-13-21(35-2)17-22(14-18)36-3/h6,8,13-17H,4-5,7,9-12H2,1-3H3,(H,28,29)(H,30,31)/p+1

AuxInfo 1/1/N:22,23,24,27,25,1,26,2,20,21,18,19,4,5,3,7,6,9,8,15,12,13,10,11,14,16,17,28,30,31,29,33,32,34,35,36/E:(2,3)(9,10)(11,12)(13,14)(21,22)(35,36)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;s2;s3d10;s4d6;d5s6;s7;d7;s14;s8;;;s18;s19;;;;s9;s15s25;s22;s10d16;d14;s11s16;s15s29;s17s18s19;s20s21s27;d17;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;s33;/rC:;.868,-.4979,0;.868,1.5137,0;8.1434,-2.761,0;9.1675,-1.3604,0;9.8685,-2.9475,0;4.8711,-.3085,0;0,1.0058,0;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-.8675,1.5033,0;-1.7264,.0008,0;-2.5981,1.5006,0;-2.5953,-.5043,0;-3.4671,.9955,0;-4.398,-2.5981,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;6.6318,-.5884,0;-4.0606,-1.6567,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-1.732,1.0008,0;-3.47,-.0094,0;-.8704,2.5033,0;8.84,-4.3476,0;10.8972,-1.5448,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;7.686,-2.963,0;9.2198,-.8631,0;10.2712,-3.2438,0;4.7158,-.7837,0;-1.2344,.0899,0;-1.5536,-.4684,0;-2.9203,1.883,0;-2.2772,1.884,0;-2.2721,-.8858,0;-2.9141,-.8895,0;-3.9596,.9092,0;-3.6386,1.4652,0;-4.8687,-2.4293,0;-3.9274,-2.7668,0;-4.5668,-3.0687,0;9.9421,-4.5358,0;9.3507,-5.3422,0;10.0496,-5.2347,0;11.9996,-1.7314,0;11.4093,-2.5387,0;12.1081,-2.4302,0;7.1454,-1.5814,0;7.7344,-.7733,0;6.9263,-.1843,0;6.3373,-.9924,0;-3.5899,-1.8255,0;-4.5312,-1.488,0;2.8483,1.7923,0;6.2315,1.2954,0;-3.9625,.0769,0;

Duplicates CHEMBL5191301_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191301_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191301_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191301_p7.sdf

Formula	C₂₇H₃₃N₆O₃
MW	489.6
InChIKey	XGKDTJAGVPINNR-RRNZSENRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.6231
PSA	100.57
MR	147.62
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.61328
PM7_Total_Energy_ev	-5756.59805
PM7_Electronic_Energy_ev	-53309.15093
PM7_Dipole_Debye	31.97091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	-3.942
PM7_COSMO_Area_square_ang	506.69
PM7_COSMO_Volue_cubic_ang	603.98
PM7_Electron_Affinity_ev	3.942
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	6.129
PM7_Global_Hardness_ev	3.0645
PM7_Global_Softness_ev	0.32631750693424705
PM7_Chemical_Potential_ev	-7.0065
PM7_Electronigativity_ev	7.0065
PM7_Back_Donation_Energy_ev	-0.766125
PM7_Electrophilicity_ev	8.009633259911894
OPENEYE_Name	[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-benzimidazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILES	c1cc2c(cc1C(=O)N3CC[NH+](CC3)CC)[nH]c(n2)c4cc([nH]n4)CCc5cc(cc(c5)OC)OC
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)C(=O)N2CC[NH+](CC2)CC)cc(c1)OC
InChI	1/C27H32N6O3/c1-4-32-9-11-33(12-10-32)27(34)19-6-8-23-24(15-19)29-26(28-23)25-16-20(30-31-25)7-5-18-13-21(35-2)17-22(14-18)36-3/h6,8,13-17H,4-5,7,9-12H2,1-3H3,(H,28,29)(H,30,31)/p+1/fC27H33N6O3/h29-30,32H/q+1
InChI_3D	1S/C27H32N6O3/c1-4-32-9-11-33(12-10-32)27(34)19-6-8-23-24(15-19)29-26(28-23)25-16-20(30-31-25)7-5-18-13-21(35-2)17-22(14-18)36-3/h6,8,13-17H,4-5,7,9-12H2,1-3H3,(H,28,29)(H,30,31)/p+1
AuxInfo	1/1/N:22,23,24,27,25,1,26,2,20,21,18,19,4,5,3,7,6,9,8,15,12,13,10,11,14,16,17,28,30,31,29,33,32,34,35,36/E:(2,3)(9,10)(11,12)(13,14)(21,22)(35,36)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;s2;s3d10;s4d6;d5s6;s7;d7;s14;s8;;;s18;s19;;;;s9;s15s25;s22;s10d16;d14;s11s16;s15s29;s17s18s19;s20s21s27;d17;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;s33;/rC:;.868,-.4979,0;.868,1.5137,0;8.1434,-2.761,0;9.1675,-1.3604,0;9.8685,-2.9475,0;4.8711,-.3085,0;0,1.0058,0;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-.8675,1.5033,0;-1.7264,.0008,0;-2.5981,1.5006,0;-2.5953,-.5043,0;-3.4671,.9955,0;-4.398,-2.5981,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;6.6318,-.5884,0;-4.0606,-1.6567,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-1.732,1.0008,0;-3.47,-.0094,0;-.8704,2.5033,0;8.84,-4.3476,0;10.8972,-1.5448,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;7.686,-2.963,0;9.2198,-.8631,0;10.2712,-3.2438,0;4.7158,-.7837,0;-1.2344,.0899,0;-1.5536,-.4684,0;-2.9203,1.883,0;-2.2772,1.884,0;-2.2721,-.8858,0;-2.9141,-.8895,0;-3.9596,.9092,0;-3.6386,1.4652,0;-4.8687,-2.4293,0;-3.9274,-2.7668,0;-4.5668,-3.0687,0;9.9421,-4.5358,0;9.3507,-5.3422,0;10.0496,-5.2347,0;11.9996,-1.7314,0;11.4093,-2.5387,0;12.1081,-2.4302,0;7.1454,-1.5814,0;7.7344,-.7733,0;6.9263,-.1843,0;6.3373,-.9924,0;-3.5899,-1.8255,0;-4.5312,-1.488,0;2.8483,1.7923,0;6.2315,1.2954,0;-3.9625,.0769,0;
Duplicates	CHEMBL5191301_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191301_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191301_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191301_p7.sdf