CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186648_p0_t1 (2528513)

Formula C₁₉H₂₃N₆O₂

MW 367.43

InChIKey CCUVJTVUUVQKFK-MWCKDQFKNA-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 189.26459

PM7_Total_Energy_ev -4343.24362

PM7_Electronic_Energy_ev -34746.59819

PM7_Dipole_Debye 16.88392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.689

PM7_LUMO_Energy_ev -4.096

PM7_COSMO_Area_square_ang 389.27

PM7_COSMO_Volue_cubic_ang 433.79

PM7_Electron_Affinity_ev 4.096

PM7_Ionization_Energy_ev 11.689

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -7.8925

PM7_Electronigativity_ev 7.8925

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 8.203813545370735

OPENEYE_Name ~{N}-cyclopropyl-5-[6-(morpholin-4-ium-4-ylmethyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrazole-4-carboxamide

SMILES c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n2)c4c(cn[nH]4)C(=O)NC5CC5

Canonical_SMILES O=C(c1cn[nH]c1c1nc2c([nH]1)cc(cc2)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/h21,23-25H/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:1,12,13,2,14,15,16,17,3,4,19,6,18,5,7,8,9,10,11,20,24,21,22,23,25,26,27/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1d3;s2;s3d7;d5;s9;s5;;s12;;;s14;s15;s12s13;s6;d4;s7d10;s8s10;s9s20;s11s18;s14s15s19;d11;s16s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s23;s24;s25;/rC:;.868,-.4979,0;.868,1.5137,0;5.824,1.0029,0;4.8734,1.3132,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;4.5645,2.2643,0;5.809,4.4294,0;4.9611,4.9597,0;-3.3716,2.5408,0;-1.7435,3.1406,0;-3.719,3.4841,0;-2.091,4.0838,0;4.9247,3.9585,0;-.8675,1.5033,0;5.8287,.0026,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8736,-.3087,0;5.2336,3.0074,0;-2.3856,2.3739,0;3.5863,2.4723,0;-3.0805,4.2603,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.228,1.2975,0;6.1435,4.801,0;6.1169,4.0355,0;4.4722,5.0642,0;5.1488,5.4232,0;-3.3686,2.0408,0;-3.8635,2.4516,0;-1.3112,3.3918,0;-1.4214,2.7582,0;-4.1506,3.2315,0;-4.0434,3.8646,0;-2.0909,4.5838,0;-1.5987,4.1716,0;4.4295,3.8893,0;-1.1162,1.0695,0;-.6187,1.937,0;2.8483,1.7923,0;4.719,-.7842,0;5.7227,2.9034,0;-2.5543,1.9032,0;

Duplicates CHEMBL5186648_p0_t1;CHEMBL5186648_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t1.sdf

Formula	C₁₉H₂₃N₆O₂
MW	367.43
InChIKey	CCUVJTVUUVQKFK-MWCKDQFKNA-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	189.26459
PM7_Total_Energy_ev	-4343.24362
PM7_Electronic_Energy_ev	-34746.59819
PM7_Dipole_Debye	16.88392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.689
PM7_LUMO_Energy_ev	-4.096
PM7_COSMO_Area_square_ang	389.27
PM7_COSMO_Volue_cubic_ang	433.79
PM7_Electron_Affinity_ev	4.096
PM7_Ionization_Energy_ev	11.689
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-7.8925
PM7_Electronigativity_ev	7.8925
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	8.203813545370735
OPENEYE_Name	~{N}-cyclopropyl-5-[6-(morpholin-4-ium-4-ylmethyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrazole-4-carboxamide
SMILES	c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n2)c4c(cn[nH]4)C(=O)NC5CC5
Canonical_SMILES	O=C(c1cn[nH]c1c1nc2c([nH]1)cc(cc2)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/h21,23-25H/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:1,12,13,2,14,15,16,17,3,4,19,6,18,5,7,8,9,10,11,20,24,21,22,23,25,26,27/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1d3;s2;s3d7;d5;s9;s5;;s12;;;s14;s15;s12s13;s6;d4;s7d10;s8s10;s9s20;s11s18;s14s15s19;d11;s16s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s23;s24;s25;/rC:;.868,-.4979,0;.868,1.5137,0;5.824,1.0029,0;4.8734,1.3132,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;4.5645,2.2643,0;5.809,4.4294,0;4.9611,4.9597,0;-3.3716,2.5408,0;-1.7435,3.1406,0;-3.719,3.4841,0;-2.091,4.0838,0;4.9247,3.9585,0;-.8675,1.5033,0;5.8287,.0026,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8736,-.3087,0;5.2336,3.0074,0;-2.3856,2.3739,0;3.5863,2.4723,0;-3.0805,4.2603,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.228,1.2975,0;6.1435,4.801,0;6.1169,4.0355,0;4.4722,5.0642,0;5.1488,5.4232,0;-3.3686,2.0408,0;-3.8635,2.4516,0;-1.3112,3.3918,0;-1.4214,2.7582,0;-4.1506,3.2315,0;-4.0434,3.8646,0;-2.0909,4.5838,0;-1.5987,4.1716,0;4.4295,3.8893,0;-1.1162,1.0695,0;-.6187,1.937,0;2.8483,1.7923,0;4.719,-.7842,0;5.7227,2.9034,0;-2.5543,1.9032,0;
Duplicates	CHEMBL5186648_p0_t1;CHEMBL5186648_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t1.sdf