CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192599_t1 (2535003)

Formula C₁₈H₁₅N₃O₂

MW 305.34

InChIKey HYMRIPRLPXHSCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

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 2.53

logP 3.0755

PSA 67.48

MR 92.9275

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.15555

PM7_Total_Energy_ev -3560.34672

PM7_Electronic_Energy_ev -26424.36054

PM7_Dipole_Debye 2.65812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 315.34

PM7_COSMO_Volue_cubic_ang 353.67

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 3.465068794276983

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

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

Canonical_SMILES O=C1c2ccccc2N=C1c1c(O)n(c2c1cccn2)C(C)C

InChI 1/C18H15N3O2/c1-10(2)21-17-12(7-5-9-19-17)14(18(21)23)15-16(22)11-6-3-4-8-13(11)20-15/h3-10,23H,1-2H3

InChI_3D 1S/C18H15N3O2/c1-10(2)21-17-12(7-5-9-19-17)14(18(21)23)15-16(22)11-6-3-4-8-13(11)20-15/h3-10,23H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,7,18,8,9,10,12,14,13,11,15,19,20,21,22,23/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d9;s9;s8;s12s13;d12;;;s16s17;d7s11;s10d14;s11s15s18;d13;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s23;/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;7.2322,.7848,0;6.0566,2.4028,0;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;6.8277,.4909,0;7.6367,1.0788,0;7.5261,.3803,0;5.6521,2.1089,0;6.4611,2.6967,0;5.7627,2.8073,0;7.0489,1.8877,0;4.0793,2.3721,0;

Duplicates CHEMBL5192599_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t1.sdf

Formula	C₁₈H₁₅N₃O₂
MW	305.34
InChIKey	HYMRIPRLPXHSCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
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	2.53
logP	3.0755
PSA	67.48
MR	92.9275
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.15555
PM7_Total_Energy_ev	-3560.34672
PM7_Electronic_Energy_ev	-26424.36054
PM7_Dipole_Debye	2.65812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	315.34
PM7_COSMO_Volue_cubic_ang	353.67
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	3.465068794276983
OPENEYE_Name	2-(2-hydroxy-1-isopropyl-pyrrolo[2,3-b]pyridin-3-yl)indol-3-one
SMILES	c1ccc2c(c1)C(=O)C(=N2)c3c4cccnc4n(c3O)C(C)C
Canonical_SMILES	O=C1c2ccccc2N=C1c1c(O)n(c2c1cccn2)C(C)C
InChI	1/C18H15N3O2/c1-10(2)21-17-12(7-5-9-19-17)14(18(21)23)15-16(22)11-6-3-4-8-13(11)20-15/h3-10,23H,1-2H3
InChI_3D	1S/C18H15N3O2/c1-10(2)21-17-12(7-5-9-19-17)14(18(21)23)15-16(22)11-6-3-4-8-13(11)20-15/h3-10,23H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,7,18,8,9,10,12,14,13,11,15,19,20,21,22,23/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d9;s9;s8;s12s13;d12;;;s16s17;d7s11;s10d14;s11s15s18;d13;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s23;/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;7.2322,.7848,0;6.0566,2.4028,0;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;6.8277,.4909,0;7.6367,1.0788,0;7.5261,.3803,0;5.6521,2.1089,0;6.4611,2.6967,0;5.7627,2.8073,0;7.0489,1.8877,0;4.0793,2.3721,0;
Duplicates	CHEMBL5192599_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t1.sdf