CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189492 (103701)

Formula C₂₂H₂₃N₅O₂

MW 389.46

InChIKey MPJPVVFKWYGZDO-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.0454

PSA 73.97

MR 113.403

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.5669

PM7_Total_Energy_ev -4531.61829

PM7_Electronic_Energy_ev -38185.69296

PM7_Dipole_Debye 2.98495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.957

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 410.78

PM7_COSMO_Volue_cubic_ang 469.19

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 7.957

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -4.253

PM7_Electronigativity_ev 4.253

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 2.4416858801295898

OPENEYE_Name ~{N}-(4-methoxy-1-methyl-indazol-3-yl)-1-phenyl-5-propyl-pyrazole-4-carboxamide

SMILES c1ccc(cc1)n2c(c(cn2)C(=O)Nc3c4c(cccc4OC)n(n3)C)CCC

Canonical_SMILES CCCc1c(cnn1c1ccccc1)C(=O)Nc1nn(c2c1c(OC)ccc2)C

InChI 1/C22H23N5O2/c1-4-9-17-16(14-23-27(17)15-10-6-5-7-11-15)22(28)24-21-20-18(26(2)25-21)12-8-13-19(20)29-3/h5-8,10-14H,4,9H2,1-3H3,(H,24,25,28)/f/h24H

InChI_3D 1S/C22H23N5O2/c1-4-9-17-16(14-23-27(17)15-10-6-5-7-11-15)22(28)24-21-20-18(26(2)25-21)12-8-13-19(20)29-3/h5-8,10-14H,4,9H2,1-3H3,(H,24,25,28)

AuxInfo 1/1/N:18,19,20,22,1,2,3,4,21,6,7,5,8,9,13,11,15,12,14,10,16,17,23,27,24,25,26,28,29/E:(6,7)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s9;s5d10;d6s7;d8s10;d11;s10;s11;;;;s15;s18s21;d9;d16;s12s19s24;s13s15s23;s16s17;d17;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;/rC:7.9103,-6.2177,0;8.0176,-5.2235,0;6.9979,-6.6272,0;0,1.0058,0;.868,1.5137,0;7.2044,-4.6327,0;6.1846,-6.0363,0;;3.9349,-3.9457,0;1.736,-.0013,0;4.5216,-3.136,0;1.736,1.0058,0;6.2838,-5.0361,0;.868,-.4979,0;5.4737,-3.4468,0;2.6938,-.3126,0;3.9809,-1.4716,0;7.901,-1.6838,0;3.0029,2.2678,0;.0011,-1.9974,0;6.2828,-2.8591,0;7.0919,-2.2715,0;4.519,-4.7579,0;3.2858,.5022,0;2.6938,1.3168,0;5.4747,-4.4484,0;3.0028,-1.2637,0;4.6501,-.7285,0;.8674,-1.4979,0;8.3148,-6.5116,0;8.4747,-5.0207,0;6.9464,-7.1245,0;-.4337,1.2545,0;.868,2.0137,0;7.2581,-4.1356,0;5.7285,-6.2411,0;-.4327,-.2506,0;3.4349,-3.9448,0;8.1948,-2.0884,0;7.6072,-1.2792,0;8.3055,-1.39,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.2486,-1.5643,0;.2509,-2.4306,0;-.432,-2.2472,0;6.5766,-3.2637,0;5.9889,-2.4546,0;6.7981,-1.8669,0;7.3857,-2.676,0;2.6682,-1.6352,0;

Duplicates ChEBI189492

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189492.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189492.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189492.sdf

Formula	C₂₂H₂₃N₅O₂
MW	389.46
InChIKey	MPJPVVFKWYGZDO-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.0454
PSA	73.97
MR	113.403
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.5669
PM7_Total_Energy_ev	-4531.61829
PM7_Electronic_Energy_ev	-38185.69296
PM7_Dipole_Debye	2.98495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.957
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	410.78
PM7_COSMO_Volue_cubic_ang	469.19
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	7.957
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-4.253
PM7_Electronigativity_ev	4.253
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	2.4416858801295898
OPENEYE_Name	~{N}-(4-methoxy-1-methyl-indazol-3-yl)-1-phenyl-5-propyl-pyrazole-4-carboxamide
SMILES	c1ccc(cc1)n2c(c(cn2)C(=O)Nc3c4c(cccc4OC)n(n3)C)CCC
Canonical_SMILES	CCCc1c(cnn1c1ccccc1)C(=O)Nc1nn(c2c1c(OC)ccc2)C
InChI	1/C22H23N5O2/c1-4-9-17-16(14-23-27(17)15-10-6-5-7-11-15)22(28)24-21-20-18(26(2)25-21)12-8-13-19(20)29-3/h5-8,10-14H,4,9H2,1-3H3,(H,24,25,28)/f/h24H
InChI_3D	1S/C22H23N5O2/c1-4-9-17-16(14-23-27(17)15-10-6-5-7-11-15)22(28)24-21-20-18(26(2)25-21)12-8-13-19(20)29-3/h5-8,10-14H,4,9H2,1-3H3,(H,24,25,28)
AuxInfo	1/1/N:18,19,20,22,1,2,3,4,21,6,7,5,8,9,13,11,15,12,14,10,16,17,23,27,24,25,26,28,29/E:(6,7)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s9;s5d10;d6s7;d8s10;d11;s10;s11;;;;s15;s18s21;d9;d16;s12s19s24;s13s15s23;s16s17;d17;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;/rC:7.9103,-6.2177,0;8.0176,-5.2235,0;6.9979,-6.6272,0;0,1.0058,0;.868,1.5137,0;7.2044,-4.6327,0;6.1846,-6.0363,0;;3.9349,-3.9457,0;1.736,-.0013,0;4.5216,-3.136,0;1.736,1.0058,0;6.2838,-5.0361,0;.868,-.4979,0;5.4737,-3.4468,0;2.6938,-.3126,0;3.9809,-1.4716,0;7.901,-1.6838,0;3.0029,2.2678,0;.0011,-1.9974,0;6.2828,-2.8591,0;7.0919,-2.2715,0;4.519,-4.7579,0;3.2858,.5022,0;2.6938,1.3168,0;5.4747,-4.4484,0;3.0028,-1.2637,0;4.6501,-.7285,0;.8674,-1.4979,0;8.3148,-6.5116,0;8.4747,-5.0207,0;6.9464,-7.1245,0;-.4337,1.2545,0;.868,2.0137,0;7.2581,-4.1356,0;5.7285,-6.2411,0;-.4327,-.2506,0;3.4349,-3.9448,0;8.1948,-2.0884,0;7.6072,-1.2792,0;8.3055,-1.39,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.2486,-1.5643,0;.2509,-2.4306,0;-.432,-2.2472,0;6.5766,-3.2637,0;5.9889,-2.4546,0;6.7981,-1.8669,0;7.3857,-2.676,0;2.6682,-1.6352,0;
Duplicates	ChEBI189492
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189492.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189492.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189492.sdf