CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187737_m2_p0_t0 (2529667)

Formula C₂₃H₂₃N₅O₃

MW 417.47

InChIKey RGNPPOYQNNUEQE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.5608

PSA 95.06

MR 131.506

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.64592

PM7_Total_Energy_ev -4950.09161

PM7_Electronic_Energy_ev -42089.16131

PM7_Dipole_Debye 5.9195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.225

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 422.51

PM7_COSMO_Volue_cubic_ang 482.35

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.225

PM7_Energy_Gap_ev 7.045

PM7_Global_Hardness_ev 3.5225

PM7_Global_Softness_ev 0.28388928317955997

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -0.880625

PM7_Electrophilicity_ev 3.1388937189496096

OPENEYE_Name (3~{Z})-3-[(3~{E})-3-(3-oxo-3-piperazin-1-yl-propoxy)iminoindolin-2-ylidene]indolin-2-one

SMILES c1ccc2c(c1)C(=C3C(=NOCCC(=O)N4CCNCC4)c5ccccc5N3)C(=O)N2

Canonical_SMILES O=C(N1CCNCC1)CCO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2

InChI 1/C23H23N5O3/c29-19(28-12-10-24-11-13-28)9-14-31-27-21-16-6-2-4-8-18(16)25-22(21)20-15-5-1-3-7-17(15)26-23(20)30/h1-8,24-25H,9-14H2,(H,26,30)/f/h26H

InChI_3D 1S/C23H23N5O3/c29-19(28-12-10-24-11-13-28)9-14-31-27-21-16-6-2-4-8-18(16)25-22(21)20-15-5-1-3-7-17(15)26-23(20)30/h1-8,24-25H,9-14H2,(H,26,30)/b22-20-,27-21+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,22,18,19,20,21,23,9,10,11,12,17,13,14,15,16,27,25,26,24,28,30,29,31/E:(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18;s19;s17;s22;w14;s12s15;s11s16;s18s19;s17s20s21;d16;d17;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;8.1105,.3688,0;10.7587,.1389,0;10.0528,-1.4458,0;9.8405,.5478,0;9.1347,-1.0369,0;7.3014,-.2188,0;6.4923,-.8065,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;10.8603,-.8559,0;9.024,-.038,0;4.2858,.5024,0;8.0061,1.3634,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;11.2574,.103,0;10.8801,.6239,0;9.7735,-1.8606,0;10.4131,-1.7926,0;10.121,.9618,0;9.4822,.8966,0;8.6357,-1.0038,0;9.0146,-1.5222,0;7.0076,.1857,0;7.5952,-.6234,0;6.1985,-.4019,0;6.7861,-1.211,0;1.9109,-2.0782,0;2.8483,1.7924,0;11.317,-1.0594,0;

Duplicates CHEMBL5187737_m2_p0_t0;CHEMBL5222025_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p0_t0.sdf

Formula	C₂₃H₂₃N₅O₃
MW	417.47
InChIKey	RGNPPOYQNNUEQE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.5608
PSA	95.06
MR	131.506
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.64592
PM7_Total_Energy_ev	-4950.09161
PM7_Electronic_Energy_ev	-42089.16131
PM7_Dipole_Debye	5.9195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.225
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	422.51
PM7_COSMO_Volue_cubic_ang	482.35
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.225
PM7_Energy_Gap_ev	7.045
PM7_Global_Hardness_ev	3.5225
PM7_Global_Softness_ev	0.28388928317955997
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-0.880625
PM7_Electrophilicity_ev	3.1388937189496096
OPENEYE_Name	(3~{Z})-3-[(3~{E})-3-(3-oxo-3-piperazin-1-yl-propoxy)iminoindolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=NOCCC(=O)N4CCNCC4)c5ccccc5N3)C(=O)N2
Canonical_SMILES	O=C(N1CCNCC1)CCO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2
InChI	1/C23H23N5O3/c29-19(28-12-10-24-11-13-28)9-14-31-27-21-16-6-2-4-8-18(16)25-22(21)20-15-5-1-3-7-17(15)26-23(20)30/h1-8,24-25H,9-14H2,(H,26,30)/f/h26H
InChI_3D	1S/C23H23N5O3/c29-19(28-12-10-24-11-13-28)9-14-31-27-21-16-6-2-4-8-18(16)25-22(21)20-15-5-1-3-7-17(15)26-23(20)30/h1-8,24-25H,9-14H2,(H,26,30)/b22-20-,27-21+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,22,18,19,20,21,23,9,10,11,12,17,13,14,15,16,27,25,26,24,28,30,29,31/E:(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18;s19;s17;s22;w14;s12s15;s11s16;s18s19;s17s20s21;d16;d17;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;8.1105,.3688,0;10.7587,.1389,0;10.0528,-1.4458,0;9.8405,.5478,0;9.1347,-1.0369,0;7.3014,-.2188,0;6.4923,-.8065,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;10.8603,-.8559,0;9.024,-.038,0;4.2858,.5024,0;8.0061,1.3634,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;11.2574,.103,0;10.8801,.6239,0;9.7735,-1.8606,0;10.4131,-1.7926,0;10.121,.9618,0;9.4822,.8966,0;8.6357,-1.0038,0;9.0146,-1.5222,0;7.0076,.1857,0;7.5952,-.6234,0;6.1985,-.4019,0;6.7861,-1.211,0;1.9109,-2.0782,0;2.8483,1.7924,0;11.317,-1.0594,0;
Duplicates	CHEMBL5187737_m2_p0_t0;CHEMBL5222025_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p0_t0.sdf