CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186648_p7_t0 (2528514)

Formula C₁₉H₂₃N₆O₂

MW 367.43

InChIKey CCUVJTVUUVQKFK-HLZJPUBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.2204

PSA 100.13

MR 105.11

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.19101

PM7_Total_Energy_ev -4342.8427

PM7_Electronic_Energy_ev -34997.62613

PM7_Dipole_Debye 10.41421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.214

PM7_LUMO_Energy_ev -3.82

PM7_COSMO_Area_square_ang 391.4

PM7_COSMO_Volue_cubic_ang 440.09

PM7_Electron_Affinity_ev 3.82

PM7_Ionization_Energy_ev 11.214

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -7.517

PM7_Electronigativity_ev 7.517

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 7.642046118474439

OPENEYE_Name ~{N}-cyclopropyl-3-[5-(morpholin-4-ium-4-ylmethyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrazole-4-carboxamide

SMILES c1cc2c(cc1C[NH+]3CCOCC3)nc([nH]2)c4c(c[nH]n4)C(=O)NC5CC5

Canonical_SMILES O=C(c1c[nH]nc1c1nc2c([nH]1)ccc(c2)C[NH+]1CCOCC1)NC1CC1

InChI 1/C19H22N6O2/c26-19(21-13-2-3-13)14-10-20-24-17(14)18-22-15-4-1-12(9-16(15)23-18)11-25-5-7-27-8-6-25/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,24)(H,21,26)(H,22,23)/p+1/fC19H23N6O2/h20-22,25H/q+1

InChI_3D 1S/C19H22N6O2/c26-19(21-13-2-3-13)14-10-20-24-17(14)18-22-15-4-1-12(9-16(15)23-18)11-25-5-7-27-8-6-25/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,24)(H,21,26)(H,22,23)/p+1

AuxInfo 1/1/N:1,12,13,2,14,15,16,17,3,4,19,6,18,5,8,7,9,10,11,22,25,23,20,21,24,26,27/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s3;s2d7;s5;s9;s5;;s12;;;s14;s15;s12s13;s6;s7d10;d9;s4s21;s8s10;s14s15s19;s11s18;d11;s16s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s23;s25;s24;/rC:;.868,.5079,0;.868,-1.5037,0;5.8237,-1.0051,0;4.8711,-1.3143,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;4.2858,-.5035,0;3.2858,-.5036,0;4.5605,-2.2648,0;5.8013,-4.4321,0;4.9526,-4.9609,0;-3.0184,-3.1536,0;-2.7212,-1.4442,0;-4.0087,-2.9814,0;-3.7115,-1.272,0;4.9178,-3.9596,0;-.8653,-1.507,0;2.6938,-1.3184,0;4.8713,.3076,0;5.8265,-.0035,0;2.6938,.311,0;-2.3796,-2.3841,0;5.2284,-3.009,0;3.582,-2.4711,0;-4.3603,-2.0397,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2278,-1.2996,0;6.1353,-4.8042,0;6.1099,-4.0387,0;4.4634,-5.0645,0;5.1394,-5.4246,0;-2.5843,-3.4017,0;-3.1878,-3.624,0;-2.7219,-.9442,0;-2.2288,-1.3572,0;-4.0066,-3.4814,0;-4.5006,-3.0713,0;-4.1441,-1.0214,0;-3.5407,-.8021,0;4.4228,-3.8895,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;6.2315,.2896,0;2.8483,.7865,0;5.7177,-2.9059,0;-2.057,-2.7661,0;

Duplicates CHEMBL5186648_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p7_t0.sdf

Formula	C₁₉H₂₃N₆O₂
MW	367.43
InChIKey	CCUVJTVUUVQKFK-HLZJPUBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.2204
PSA	100.13
MR	105.11
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.19101
PM7_Total_Energy_ev	-4342.8427
PM7_Electronic_Energy_ev	-34997.62613
PM7_Dipole_Debye	10.41421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.214
PM7_LUMO_Energy_ev	-3.82
PM7_COSMO_Area_square_ang	391.4
PM7_COSMO_Volue_cubic_ang	440.09
PM7_Electron_Affinity_ev	3.82
PM7_Ionization_Energy_ev	11.214
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-7.517
PM7_Electronigativity_ev	7.517
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	7.642046118474439
OPENEYE_Name	~{N}-cyclopropyl-3-[5-(morpholin-4-ium-4-ylmethyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrazole-4-carboxamide
SMILES	c1cc2c(cc1C[NH+]3CCOCC3)nc([nH]2)c4c(c[nH]n4)C(=O)NC5CC5
Canonical_SMILES	O=C(c1c[nH]nc1c1nc2c([nH]1)ccc(c2)C[NH+]1CCOCC1)NC1CC1
InChI	1/C19H22N6O2/c26-19(21-13-2-3-13)14-10-20-24-17(14)18-22-15-4-1-12(9-16(15)23-18)11-25-5-7-27-8-6-25/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,24)(H,21,26)(H,22,23)/p+1/fC19H23N6O2/h20-22,25H/q+1
InChI_3D	1S/C19H22N6O2/c26-19(21-13-2-3-13)14-10-20-24-17(14)18-22-15-4-1-12(9-16(15)23-18)11-25-5-7-27-8-6-25/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,24)(H,21,26)(H,22,23)/p+1
AuxInfo	1/1/N:1,12,13,2,14,15,16,17,3,4,19,6,18,5,8,7,9,10,11,22,25,23,20,21,24,26,27/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s3;s2d7;s5;s9;s5;;s12;;;s14;s15;s12s13;s6;s7d10;d9;s4s21;s8s10;s14s15s19;s11s18;d11;s16s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s23;s25;s24;/rC:;.868,.5079,0;.868,-1.5037,0;5.8237,-1.0051,0;4.8711,-1.3143,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;4.2858,-.5035,0;3.2858,-.5036,0;4.5605,-2.2648,0;5.8013,-4.4321,0;4.9526,-4.9609,0;-3.0184,-3.1536,0;-2.7212,-1.4442,0;-4.0087,-2.9814,0;-3.7115,-1.272,0;4.9178,-3.9596,0;-.8653,-1.507,0;2.6938,-1.3184,0;4.8713,.3076,0;5.8265,-.0035,0;2.6938,.311,0;-2.3796,-2.3841,0;5.2284,-3.009,0;3.582,-2.4711,0;-4.3603,-2.0397,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2278,-1.2996,0;6.1353,-4.8042,0;6.1099,-4.0387,0;4.4634,-5.0645,0;5.1394,-5.4246,0;-2.5843,-3.4017,0;-3.1878,-3.624,0;-2.7219,-.9442,0;-2.2288,-1.3572,0;-4.0066,-3.4814,0;-4.5006,-3.0713,0;-4.1441,-1.0214,0;-3.5407,-.8021,0;4.4228,-3.8895,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;6.2315,.2896,0;2.8483,.7865,0;5.7177,-2.9059,0;-2.057,-2.7661,0;
Duplicates	CHEMBL5186648_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p7_t0.sdf