CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192599_t0 (2535002)

Formula C₁₈H₁₅N₃O₂

MW 305.34

InChIKey OZBHGIZGYQHQJE-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 1

Unbranched_Chain 1

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 2.22

logP 3.0591

PSA 62.3

MR 94.2052

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.08303

PM7_Total_Energy_ev -3561.74408

PM7_Electronic_Energy_ev -26470.36634

PM7_Dipole_Debye 2.05401

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -1.67

PM7_COSMO_Area_square_ang 312.41

PM7_COSMO_Volue_cubic_ang 350.9

PM7_Electron_Affinity_ev 1.67

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 6.998

PM7_Global_Hardness_ev 3.499

PM7_Global_Softness_ev 0.2857959416976279

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -0.87475

PM7_Electrophilicity_ev 3.818028150900257

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

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

Canonical_SMILES CC(N1C(=O)/C(=C/2Nc3c(C2=O)cccc3)/c2c1nccc2)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/h3-10,20H,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/h3-10,20H,1-2H3/b15-14-

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;w12s13;s12;;;s16s17;d7s11;s10s14;s11s15s18;d13;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s20;/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;2.8483,1.7924,0;

Duplicates CHEMBL5192599_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t0.sdf

Formula	C₁₈H₁₅N₃O₂
MW	305.34
InChIKey	OZBHGIZGYQHQJE-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	1
Unbranched_Chain	1
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	2.22
logP	3.0591
PSA	62.3
MR	94.2052
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.08303
PM7_Total_Energy_ev	-3561.74408
PM7_Electronic_Energy_ev	-26470.36634
PM7_Dipole_Debye	2.05401
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-1.67
PM7_COSMO_Area_square_ang	312.41
PM7_COSMO_Volue_cubic_ang	350.9
PM7_Electron_Affinity_ev	1.67
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	6.998
PM7_Global_Hardness_ev	3.499
PM7_Global_Softness_ev	0.2857959416976279
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-0.87475
PM7_Electrophilicity_ev	3.818028150900257
OPENEYE_Name	(3~{Z})-1-isopropyl-3-(3-oxoindolin-2-ylidene)pyrrolo[2,3-b]pyridin-2-one
SMILES	c1ccc2c(c1)C(=O)C(=C3c4cccnc4N(C3=O)C(C)C)N2
Canonical_SMILES	CC(N1C(=O)/C(=C/2Nc3c(C2=O)cccc3)/c2c1nccc2)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/h3-10,20H,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/h3-10,20H,1-2H3/b15-14-
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;w12s13;s12;;;s16s17;d7s11;s10s14;s11s15s18;d13;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s20;/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;2.8483,1.7924,0;
Duplicates	CHEMBL5192599_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192599_t0.sdf