CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195353_m2_p0_t0 (2538052)

Formula C₂₃H₂₃N₅O₃

MW 417.47

InChIKey GKINFCCOVDJBHQ-JJFURXLTNA-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 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.0601

PSA 103.85

MR 127.497

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.16612

PM7_Total_Energy_ev -4950.27235

PM7_Electronic_Energy_ev -43189.73493

PM7_Dipole_Debye 4.59181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 405.35

PM7_COSMO_Volue_cubic_ang 489.06

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 7.019

PM7_Global_Hardness_ev 3.5095

PM7_Global_Softness_ev 0.28494087476848556

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -0.877375

PM7_Electrophilicity_ev 3.3229904900983045

OPENEYE_Name 2-[(~{E})-[(2~{Z})-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-~{N}-(4-piperidyl)acetamide

SMILES c1ccc2c(c1)C(=C3C(=NOCC(=O)NC4CCNCC4)c5ccccc5N3)C(=O)N2

Canonical_SMILES O=C(NC1CCNCC1)CO/N=C/1c2ccccc2NC1=C/1C(=O)Nc2c1cccc2

InChI 1/C23H23N5O3/c29-19(25-14-9-11-24-12-10-14)13-31-28-21-16-6-2-4-8-18(16)26-22(21)20-15-5-1-3-7-17(15)27-23(20)30/h1-8,14,24,26H,9-13H2,(H,25,29)(H,27,30)/f/h25,27H

InChI_3D 1S/C23H23N5O3/c29-19(25-14-9-11-24-12-10-14)13-31-28-21-16-6-2-4-8-18(16)26-22(21)20-15-5-1-3-7-17(15)27-23(20)30/h1-8,14,24,26H,9-13H2,(H,25,29)(H,27,30)/b22-20-,28-21+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,20,21,23,22,9,10,11,12,17,13,14,15,16,27,28,25,26,24,30,29,31/E:(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18;s19;s18s19;s17;w14;s12s15;s11s16;s20s21;s17s22;d16;d17;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s25;s26;s27;s28;/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;7.3014,-.2188,0;10.187,1.2338,0;10.0673,-.497,0;11.1898,1.1645,0;11.0701,-.5663,0;9.6308,.4027,0;6.4923,-.8065,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;11.6364,.2641,0;8.2149,-.6257,0;4.2858,.5024,0;7.197,.7757,0;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;9.7296,1.436,0;10.307,1.7192,0;10.1195,-.9943,0;9.5865,-.6343,0;11.1361,1.6617,0;11.6697,1.3046,0;11.5263,-.7711,0;10.9486,-1.0513,0;9.2705,.7494,0;6.1985,-.4019,0;6.7861,-1.211,0;1.9109,-2.0782,0;2.8483,1.7924,0;12.1352,.2296,0;8.2671,-1.123,0;

Duplicates CHEMBL5195353_m2_p0_t0;CHEMBL5222188_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t0.sdf

Formula	C₂₃H₂₃N₅O₃
MW	417.47
InChIKey	GKINFCCOVDJBHQ-JJFURXLTNA-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	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.0601
PSA	103.85
MR	127.497
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.16612
PM7_Total_Energy_ev	-4950.27235
PM7_Electronic_Energy_ev	-43189.73493
PM7_Dipole_Debye	4.59181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	405.35
PM7_COSMO_Volue_cubic_ang	489.06
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	7.019
PM7_Global_Hardness_ev	3.5095
PM7_Global_Softness_ev	0.28494087476848556
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-0.877375
PM7_Electrophilicity_ev	3.3229904900983045
OPENEYE_Name	2-[(~{E})-[(2~{Z})-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-~{N}-(4-piperidyl)acetamide
SMILES	c1ccc2c(c1)C(=C3C(=NOCC(=O)NC4CCNCC4)c5ccccc5N3)C(=O)N2
Canonical_SMILES	O=C(NC1CCNCC1)CO/N=C/1c2ccccc2NC1=C/1C(=O)Nc2c1cccc2
InChI	1/C23H23N5O3/c29-19(25-14-9-11-24-12-10-14)13-31-28-21-16-6-2-4-8-18(16)26-22(21)20-15-5-1-3-7-17(15)27-23(20)30/h1-8,14,24,26H,9-13H2,(H,25,29)(H,27,30)/f/h25,27H
InChI_3D	1S/C23H23N5O3/c29-19(25-14-9-11-24-12-10-14)13-31-28-21-16-6-2-4-8-18(16)26-22(21)20-15-5-1-3-7-17(15)27-23(20)30/h1-8,14,24,26H,9-13H2,(H,25,29)(H,27,30)/b22-20-,28-21+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,20,21,23,22,9,10,11,12,17,13,14,15,16,27,28,25,26,24,30,29,31/E:(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18;s19;s18s19;s17;w14;s12s15;s11s16;s20s21;s17s22;d16;d17;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s25;s26;s27;s28;/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;7.3014,-.2188,0;10.187,1.2338,0;10.0673,-.497,0;11.1898,1.1645,0;11.0701,-.5663,0;9.6308,.4027,0;6.4923,-.8065,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;11.6364,.2641,0;8.2149,-.6257,0;4.2858,.5024,0;7.197,.7757,0;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;9.7296,1.436,0;10.307,1.7192,0;10.1195,-.9943,0;9.5865,-.6343,0;11.1361,1.6617,0;11.6697,1.3046,0;11.5263,-.7711,0;10.9486,-1.0513,0;9.2705,.7494,0;6.1985,-.4019,0;6.7861,-1.211,0;1.9109,-2.0782,0;2.8483,1.7924,0;12.1352,.2296,0;8.2671,-1.123,0;
Duplicates	CHEMBL5195353_m2_p0_t0;CHEMBL5222188_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t0.sdf