CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194837_t0 (2537481)

Formula C₁₇H₁₃N₃O₂

MW 291.31

InChIKey BLWQKSOHDCKPNB-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 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.6706

PSA 62.3

MR 89.3982

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.19753

PM7_Total_Energy_ev -3411.71488

PM7_Electronic_Energy_ev -24320.20692

PM7_Dipole_Debye 2.0669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.693

PM7_COSMO_Area_square_ang 297.17

PM7_COSMO_Volue_cubic_ang 328.91

PM7_Electron_Affinity_ev 1.693

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.001

PM7_Global_Hardness_ev 3.5005

PM7_Global_Softness_ev 0.28567347521782605

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -0.875125

PM7_Electrophilicity_ev 3.852655656334809

OPENEYE_Name (3~{Z})-1-ethyl-3-(3-oxoindolin-2-ylidene)pyrrolo[2,3-b]pyridin-2-one

SMILES c1ccc2c(c1)C(=O)C(=C3c4cccnc4N(C3=O)CC)N2

Canonical_SMILES CCN1C(=O)/C(=C/2Nc3c(C2=O)cccc3)/c2c1nccc2

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/h3-9,19H,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/h3-9,19H,2H2,1H3/b14-13-

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;w12s13;s12;;s16;d7s11;s10s14;s11s15s17;d13;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s19;/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;2.8483,1.7924,0;

Duplicates CHEMBL5194837_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t0.sdf

Formula	C₁₇H₁₃N₃O₂
MW	291.31
InChIKey	BLWQKSOHDCKPNB-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	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.6706
PSA	62.3
MR	89.3982
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.19753
PM7_Total_Energy_ev	-3411.71488
PM7_Electronic_Energy_ev	-24320.20692
PM7_Dipole_Debye	2.0669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.693
PM7_COSMO_Area_square_ang	297.17
PM7_COSMO_Volue_cubic_ang	328.91
PM7_Electron_Affinity_ev	1.693
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.001
PM7_Global_Hardness_ev	3.5005
PM7_Global_Softness_ev	0.28567347521782605
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-0.875125
PM7_Electrophilicity_ev	3.852655656334809
OPENEYE_Name	(3~{Z})-1-ethyl-3-(3-oxoindolin-2-ylidene)pyrrolo[2,3-b]pyridin-2-one
SMILES	c1ccc2c(c1)C(=O)C(=C3c4cccnc4N(C3=O)CC)N2
Canonical_SMILES	CCN1C(=O)/C(=C/2Nc3c(C2=O)cccc3)/c2c1nccc2
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/h3-9,19H,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/h3-9,19H,2H2,1H3/b14-13-
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;w12s13;s12;;s16;d7s11;s10s14;s11s15s17;d13;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s19;/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;2.8483,1.7924,0;
Duplicates	CHEMBL5194837_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194837_t0.sdf