CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196337 (2539108)

Formula C₂₄H₂₁N₃O₃

MW 399.45

InChIKey NHOBWBSMNFECBL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.8372

PSA 77.24

MR 114.253

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.25181

PM7_Total_Energy_ev -4672.20937

PM7_Electronic_Energy_ev -41237.17498

PM7_Dipole_Debye 7.04808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 393.83

PM7_COSMO_Volue_cubic_ang 470.84

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.1240143198090693

OPENEYE_Name 1-[1-(4-cyclopropyl-1-naphthyl)imidazo[4,5-b]pyridin-2-yl]oxycyclobutanecarboxylic acid

SMILES c1ccc2c(c1)c(ccc2n3c4cccnc4nc3OC5(CCC5)C(=O)O)C6CC6

Canonical_SMILES OC(=O)C1(CCC1)Oc1nc2c(n1c1ccc(c3c1cccc3)C1CC1)cccn2

InChI 1/C24H21N3O3/c28-22(29)24(12-4-13-24)30-23-26-21-20(7-3-14-25-21)27(23)19-11-10-16(15-8-9-15)17-5-1-2-6-18(17)19/h1-3,5-7,10-11,14-15H,4,8-9,12-13H2,(H,28,29)/f/h28H

InChI_3D 1S/C24H21N3O3/c28-22(29)24(12-4-13-24)30-23-26-21-20(7-3-14-25-21)27(23)19-11-10-16(15-8-9-15)17-5-1-2-6-18(17)19/h1-3,5-7,10-11,14-15H,4,8-9,12-13H2,(H,28,29)

AuxInfo 1/1/N:1,2,3,18,4,5,7,19,20,6,8,21,22,9,23,12,10,11,14,13,15,17,16,24,25,26,27,28,29,30/E:(8,9)(12,13)(28,29)/F:1,2,3,18,4,5,7,19,20,6,8,21,22,9,23,12,10,11,14,13,15,17,16,24,25,26,27,29,28,30/E:(8,9)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;;;s19;s18;s18;s12s19s20;s17s21s22;d9s15;s15d16;s13s14s16;d17;s17;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;/rC:1.2222,4.2122,0;.9139,3.2549,0;;2.2009,4.42,0;1.5844,2.5056,0;4.5291,3.1451,0;.868,.5079,0;4.2196,2.1882,0;0,-1.0058,0;2.8757,3.6798,0;2.5662,2.7229,0;3.8536,3.889,0;1.736,0,0;3.2346,1.9753,0;1.736,-1.0071,0;3.2858,-.5036,0;6.4018,-.8694,0;5.1699,-2.7355,0;5.3824,5.4189,0;5.0056,6.3452,0;6.0359,-2.2355,0;4.6699,-1.8695,0;4.3898,5.5549,0;5.5359,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.4018,.1306,0;7.2679,-1.3694,0;5.0358,-.5035,0;.8872,4.5834,0;.4248,3.1511,0;-.4337,.2487,0;2.354,4.896,0;1.4312,2.0296,0;5.0179,3.2504,0;.868,1.0079,0;4.555,1.8174,0;-.4327,-1.2564,0;4.7369,-2.9856,0;5.4199,-3.1685,0;5.8712,5.5242,0;5.4014,4.9192,0;4.6704,6.7162,0;5.4291,6.611,0;6.2859,-2.6685,0;6.4689,-1.9855,0;4.4198,-1.4365,0;4.2369,-2.1196,0;3.9478,5.7887,0;7.7009,-1.1194,0;

Duplicates CHEMBL5196337

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196337.sdf

Formula	C₂₄H₂₁N₃O₃
MW	399.45
InChIKey	NHOBWBSMNFECBL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.8372
PSA	77.24
MR	114.253
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.25181
PM7_Total_Energy_ev	-4672.20937
PM7_Electronic_Energy_ev	-41237.17498
PM7_Dipole_Debye	7.04808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	393.83
PM7_COSMO_Volue_cubic_ang	470.84
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.1240143198090693
OPENEYE_Name	1-[1-(4-cyclopropyl-1-naphthyl)imidazo[4,5-b]pyridin-2-yl]oxycyclobutanecarboxylic acid
SMILES	c1ccc2c(c1)c(ccc2n3c4cccnc4nc3OC5(CCC5)C(=O)O)C6CC6
Canonical_SMILES	OC(=O)C1(CCC1)Oc1nc2c(n1c1ccc(c3c1cccc3)C1CC1)cccn2
InChI	1/C24H21N3O3/c28-22(29)24(12-4-13-24)30-23-26-21-20(7-3-14-25-21)27(23)19-11-10-16(15-8-9-15)17-5-1-2-6-18(17)19/h1-3,5-7,10-11,14-15H,4,8-9,12-13H2,(H,28,29)/f/h28H
InChI_3D	1S/C24H21N3O3/c28-22(29)24(12-4-13-24)30-23-26-21-20(7-3-14-25-21)27(23)19-11-10-16(15-8-9-15)17-5-1-2-6-18(17)19/h1-3,5-7,10-11,14-15H,4,8-9,12-13H2,(H,28,29)
AuxInfo	1/1/N:1,2,3,18,4,5,7,19,20,6,8,21,22,9,23,12,10,11,14,13,15,17,16,24,25,26,27,28,29,30/E:(8,9)(12,13)(28,29)/F:1,2,3,18,4,5,7,19,20,6,8,21,22,9,23,12,10,11,14,13,15,17,16,24,25,26,27,29,28,30/E:(8,9)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;;;s19;s18;s18;s12s19s20;s17s21s22;d9s15;s15d16;s13s14s16;d17;s17;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;/rC:1.2222,4.2122,0;.9139,3.2549,0;;2.2009,4.42,0;1.5844,2.5056,0;4.5291,3.1451,0;.868,.5079,0;4.2196,2.1882,0;0,-1.0058,0;2.8757,3.6798,0;2.5662,2.7229,0;3.8536,3.889,0;1.736,0,0;3.2346,1.9753,0;1.736,-1.0071,0;3.2858,-.5036,0;6.4018,-.8694,0;5.1699,-2.7355,0;5.3824,5.4189,0;5.0056,6.3452,0;6.0359,-2.2355,0;4.6699,-1.8695,0;4.3898,5.5549,0;5.5359,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.4018,.1306,0;7.2679,-1.3694,0;5.0358,-.5035,0;.8872,4.5834,0;.4248,3.1511,0;-.4337,.2487,0;2.354,4.896,0;1.4312,2.0296,0;5.0179,3.2504,0;.868,1.0079,0;4.555,1.8174,0;-.4327,-1.2564,0;4.7369,-2.9856,0;5.4199,-3.1685,0;5.8712,5.5242,0;5.4014,4.9192,0;4.6704,6.7162,0;5.4291,6.611,0;6.2859,-2.6685,0;6.4689,-1.9855,0;4.4198,-1.4365,0;4.2369,-2.1196,0;3.9478,5.7887,0;7.7009,-1.1194,0;
Duplicates	CHEMBL5196337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196337.sdf