CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189945 (2532088)

Formula C₁₉H₂₃N₃O₃

MW 341.41

InChIKey BBAXEIDKTUUHRA-UDFIBAKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.7953

PSA 84.22

MR 96.3565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.60045

PM7_Total_Energy_ev -4088.52431

PM7_Electronic_Energy_ev -31997.21825

PM7_Dipole_Debye 8.93119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 370.96

PM7_COSMO_Volue_cubic_ang 418.79

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.892888629465328

OPENEYE_Name 1-(cyclohexylmethyl)-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid

SMILES c1cc(ccc1C(=O)Nc2cc(nn2CC3CCCCC3)C(=O)O)C

Canonical_SMILES Cc1ccc(cc1)C(=O)Nc1cc(nn1CC1CCCCC1)C(=O)O

InChI 1/C19H23N3O3/c1-13-7-9-15(10-8-13)18(23)20-17-11-16(19(24)25)21-22(17)12-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H,20,23)(H,24,25)/f/h20,24H

InChI_3D 1S/C19H23N3O3/c1-13-7-9-15(10-8-13)18(23)20-17-11-16(19(24)25)21-22(17)12-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H,20,23)(H,24,25)

AuxInfo 1/1/N:18,12,13,14,15,16,3,4,1,2,5,19,7,17,6,8,9,10,11,22,20,21,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(24,25)/F:18,12,13,14,15,16,3,4,1,2,5,19,7,17,6,8,9,10,11,22,20,21,23,25,24/E:(3,4)(5,6)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;s8;;s12;s12;s13;s14;s15s16;s7;s17;d8;s9s19s20;s9s10;d10;d11;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;s25;/rC:1.3568,-3.4444,0;2.7617,-2.4263,0;1.9466,-4.2583,0;3.3515,-3.2402,0;;1.7673,-2.5325,0;2.947,-4.1604,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-1.2577,1.2604,0;5.7914,1.0385,0;5.003,.4232,0;5.6584,2.0297,0;4.0723,.8029,0;4.7277,2.4094,0;3.9299,1.7979,0;3.5338,-4.9701,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;-1.466,2.2385,0;-2.0006,.591,0;.8594,-3.4953,0;2.9649,-1.9695,0;1.7414,-4.7143,0;3.8487,-3.1871,0;-.2944,-.4041,0;6.2676,1.191,0;6.025,.5965,0;5.3741,.0881,0;4.7371,-.0002,0;5.7645,2.5183,0;6.158,2.0096,0;3.9677,.314,0;3.5726,.8201,0;4.3585,2.7467,0;4.9949,2.832,0;3.6975,2.2406,0;3.1289,-5.2635,0;3.9387,-4.6767,0;3.8272,-5.375,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5189945

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189945.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189945.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189945.sdf

Formula	C₁₉H₂₃N₃O₃
MW	341.41
InChIKey	BBAXEIDKTUUHRA-UDFIBAKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.7953
PSA	84.22
MR	96.3565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.60045
PM7_Total_Energy_ev	-4088.52431
PM7_Electronic_Energy_ev	-31997.21825
PM7_Dipole_Debye	8.93119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	370.96
PM7_COSMO_Volue_cubic_ang	418.79
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.892888629465328
OPENEYE_Name	1-(cyclohexylmethyl)-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1C(=O)Nc2cc(nn2CC3CCCCC3)C(=O)O)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)Nc1cc(nn1CC1CCCCC1)C(=O)O
InChI	1/C19H23N3O3/c1-13-7-9-15(10-8-13)18(23)20-17-11-16(19(24)25)21-22(17)12-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H,20,23)(H,24,25)/f/h20,24H
InChI_3D	1S/C19H23N3O3/c1-13-7-9-15(10-8-13)18(23)20-17-11-16(19(24)25)21-22(17)12-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H,20,23)(H,24,25)
AuxInfo	1/1/N:18,12,13,14,15,16,3,4,1,2,5,19,7,17,6,8,9,10,11,22,20,21,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(24,25)/F:18,12,13,14,15,16,3,4,1,2,5,19,7,17,6,8,9,10,11,22,20,21,23,25,24/E:(3,4)(5,6)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;s8;;s12;s12;s13;s14;s15s16;s7;s17;d8;s9s19s20;s9s10;d10;d11;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;s25;/rC:1.3568,-3.4444,0;2.7617,-2.4263,0;1.9466,-4.2583,0;3.3515,-3.2402,0;;1.7673,-2.5325,0;2.947,-4.1604,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-1.2577,1.2604,0;5.7914,1.0385,0;5.003,.4232,0;5.6584,2.0297,0;4.0723,.8029,0;4.7277,2.4094,0;3.9299,1.7979,0;3.5338,-4.9701,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;-1.466,2.2385,0;-2.0006,.591,0;.8594,-3.4953,0;2.9649,-1.9695,0;1.7414,-4.7143,0;3.8487,-3.1871,0;-.2944,-.4041,0;6.2676,1.191,0;6.025,.5965,0;5.3741,.0881,0;4.7371,-.0002,0;5.7645,2.5183,0;6.158,2.0096,0;3.9677,.314,0;3.5726,.8201,0;4.3585,2.7467,0;4.9949,2.832,0;3.6975,2.2406,0;3.1289,-5.2635,0;3.9387,-4.6767,0;3.8272,-5.375,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5189945
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189945.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189945.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189945.sdf