CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186648_p0_t0 (2528512)

Formula C₁₉H₂₂N₆O₂

MW 366.42

InChIKey CCUVJTVUUVQKFK-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.0062

PSA 98.93

MR 104.148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.14581

PM7_Total_Energy_ev -4335.43029

PM7_Electronic_Energy_ev -34593.54957

PM7_Dipole_Debye 7.26801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 389.85

PM7_COSMO_Volue_cubic_ang 436.32

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.5949096195783863

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

SMILES c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)C(=O)NC5CC5

Canonical_SMILES O=C(c1c[nH]nc1c1nc2c([nH]1)ccc(c2)CN1CCOCC1)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)/f/h20-22H

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)

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:49nCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7263,-3.0082,0;-2.5959,-1.5069,0;-2.5962,-3.5121,0;-3.4658,-2.0107,0;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;-1.7306,-2.0082,0;5.2284,-3.009,0;3.582,-2.4711,0;-3.4703,-3.0159,0;-.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;-1.2342,-2.9198,0;-1.5542,-3.4777,0;-2.9175,-1.124,0;-2.2744,-1.1241,0;-2.2735,-3.894,0;-2.9155,-3.8968,0;-3.9584,-2.0963,0;-3.6365,-1.5408,0;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;

Duplicates CHEMBL5186648_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t0.sdf

Formula	C₁₉H₂₂N₆O₂
MW	366.42
InChIKey	CCUVJTVUUVQKFK-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.0062
PSA	98.93
MR	104.148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.14581
PM7_Total_Energy_ev	-4335.43029
PM7_Electronic_Energy_ev	-34593.54957
PM7_Dipole_Debye	7.26801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	389.85
PM7_COSMO_Volue_cubic_ang	436.32
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.5949096195783863
OPENEYE_Name	~{N}-cyclopropyl-3-[5-(morpholinomethyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrazole-4-carboxamide
SMILES	c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)C(=O)NC5CC5
Canonical_SMILES	O=C(c1c[nH]nc1c1nc2c([nH]1)ccc(c2)CN1CCOCC1)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)/f/h20-22H
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)
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:49nCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7263,-3.0082,0;-2.5959,-1.5069,0;-2.5962,-3.5121,0;-3.4658,-2.0107,0;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;-1.7306,-2.0082,0;5.2284,-3.009,0;3.582,-2.4711,0;-3.4703,-3.0159,0;-.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;-1.2342,-2.9198,0;-1.5542,-3.4777,0;-2.9175,-1.124,0;-2.2744,-1.1241,0;-2.2735,-3.894,0;-2.9155,-3.8968,0;-3.9584,-2.0963,0;-3.6365,-1.5408,0;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;
Duplicates	CHEMBL5186648_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186648_p0_t0.sdf