CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194837_t1 (2537482)

Formula C₁₇H₁₃N₃O₂

MW 291.31

InChIKey BMSVRAGKDVOMPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.5145

PSA 67.48

MR 88.1205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.42874

PM7_Total_Energy_ev -3410.31116

PM7_Electronic_Energy_ev -24278.24942

PM7_Dipole_Debye 2.36097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 299.82

PM7_COSMO_Volue_cubic_ang 332.23

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.205

PM7_Global_Hardness_ev 3.6025

PM7_Global_Softness_ev 0.2775850104094379

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.900625

PM7_Electrophilicity_ev 3.5039001040943787

OPENEYE_Name 2-(1-ethyl-2-hydroxy-pyrrolo[2,3-b]pyridin-3-yl)indol-3-one

SMILES c1ccc2c(c1)C(=O)C(=N2)c3c4cccnc4n(c3O)CC

Canonical_SMILES CCn1c2ncccc2c(c1O)C1=Nc2c(C1=O)cccc2

InChI 1/C17H13N3O2/c1-2-20-16-11(7-5-9-18-16)13(17(20)22)14-15(21)10-6-3-4-8-12(10)19-14/h3-9,22H,2H2,1H3

InChI_3D 1S/C17H13N3O2/c1-2-20-16-11(7-5-9-18-16)13(17(20)22)14-15(21)10-6-3-4-8-12(10)19-14/h3-9,22H,2H2,1H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,7,8,9,10,12,14,13,11,15,18,19,20,21,22/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d9;s9;s8;s12s13;d12;;s16;d7s11;s10d14;s11s15s17;d13;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s22;/rC:;0,1.0058,0;5.4142,-1.9634,0;.868,-.4978,0;4.6629,-1.2949,0;.868,1.5138,0;6.3708,-1.6525,0;1.736,-.0012,0;4.8776,-.3124,0;1.736,1.0058,0;5.8354,-.0011,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8775,1.3172,0;7.4534,2.1817,0;6.6444,1.5938,0;6.576,-.6731,0;2.6938,1.3169,0;5.8354,1.006,0;3.0028,-1.2636,0;4.5684,2.2682,0;-.4327,-.2506,0;-.4337,1.2545,0;5.3117,-2.4528,0;.8677,-.9978,0;4.1874,-1.4494,0;.868,2.0138,0;6.7429,-1.9865,0;7.7473,1.7772,0;7.1595,2.5861,0;7.8579,2.4756,0;6.9383,1.1893,0;6.3505,1.9983,0;4.0793,2.3721,0;

Duplicates CHEMBL5194837_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t1.sdf

Formula	C₁₇H₁₃N₃O₂
MW	291.31
InChIKey	BMSVRAGKDVOMPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.5145
PSA	67.48
MR	88.1205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.42874
PM7_Total_Energy_ev	-3410.31116
PM7_Electronic_Energy_ev	-24278.24942
PM7_Dipole_Debye	2.36097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	299.82
PM7_COSMO_Volue_cubic_ang	332.23
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.205
PM7_Global_Hardness_ev	3.6025
PM7_Global_Softness_ev	0.2775850104094379
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.900625
PM7_Electrophilicity_ev	3.5039001040943787
OPENEYE_Name	2-(1-ethyl-2-hydroxy-pyrrolo[2,3-b]pyridin-3-yl)indol-3-one
SMILES	c1ccc2c(c1)C(=O)C(=N2)c3c4cccnc4n(c3O)CC
Canonical_SMILES	CCn1c2ncccc2c(c1O)C1=Nc2c(C1=O)cccc2
InChI	1/C17H13N3O2/c1-2-20-16-11(7-5-9-18-16)13(17(20)22)14-15(21)10-6-3-4-8-12(10)19-14/h3-9,22H,2H2,1H3
InChI_3D	1S/C17H13N3O2/c1-2-20-16-11(7-5-9-18-16)13(17(20)22)14-15(21)10-6-3-4-8-12(10)19-14/h3-9,22H,2H2,1H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,7,8,9,10,12,14,13,11,15,18,19,20,21,22/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d9;s9;s8;s12s13;d12;;s16;d7s11;s10d14;s11s15s17;d13;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s22;/rC:;0,1.0058,0;5.4142,-1.9634,0;.868,-.4978,0;4.6629,-1.2949,0;.868,1.5138,0;6.3708,-1.6525,0;1.736,-.0012,0;4.8776,-.3124,0;1.736,1.0058,0;5.8354,-.0011,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8775,1.3172,0;7.4534,2.1817,0;6.6444,1.5938,0;6.576,-.6731,0;2.6938,1.3169,0;5.8354,1.006,0;3.0028,-1.2636,0;4.5684,2.2682,0;-.4327,-.2506,0;-.4337,1.2545,0;5.3117,-2.4528,0;.8677,-.9978,0;4.1874,-1.4494,0;.868,2.0138,0;6.7429,-1.9865,0;7.7473,1.7772,0;7.1595,2.5861,0;7.8579,2.4756,0;6.9383,1.1893,0;6.3505,1.9983,0;4.0793,2.3721,0;
Duplicates	CHEMBL5194837_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t1.sdf