CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188455_p0_t0 (2530437)

Formula C₂₂H₂₂N₄O₂

MW 374.44

InChIKey STYZRNSOORYOAO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 3.5043

PSA 65.96

MR 119.782

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.00048

PM7_Total_Energy_ev -4332.36979

PM7_Electronic_Energy_ev -36503.74753

PM7_Dipole_Debye 2.72373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 382.93

PM7_COSMO_Volue_cubic_ang 444.63

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 7.04

PM7_Global_Hardness_ev 3.52

PM7_Global_Softness_ev 0.2840909090909091

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -0.88

PM7_Electrophilicity_ev 3.234656818181818

OPENEYE_Name (3~{Z})-3-[(3~{E})-3-[(1-methyl-4-piperidyl)oxyimino]indolin-2-ylidene]indolin-2-one

SMILES c1ccc2c(c1)C(=C3C(=NOC4CCN(CC4)C)c5ccccc5N3)C(=O)N2

Canonical_SMILES CN1CCC(CC1)O/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2

InChI 1/C22H22N4O2/c1-26-12-10-14(11-13-26)28-25-20-16-7-3-5-9-18(16)23-21(20)19-15-6-2-4-8-17(15)24-22(19)27/h2-9,14,23H,10-13H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C22H22N4O2/c1-26-12-10-14(11-13-26)28-25-20-16-7-3-5-9-18(16)23-21(20)19-15-6-2-4-8-17(15)24-22(19)27/h2-9,14,23H,10-13H2,1H3,(H,24,27)/b21-19-,25-20+

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,17,18,19,20,21,9,10,11,12,13,14,15,16,24,25,23,26,27,28/E:(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;s17;s18;s17s18;;w14;s12s15;s11s16;s19s20s22;d16;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s24;s25;/rC:;3.5405,-4.5438,0;0,1.0058,0;4.497,-4.2329,0;.868,-.4978,0;2.7988,-3.8721,0;.868,1.5138,0;4.7119,-3.2504,0;1.736,-.0012,0;3.0028,-2.8931,0;1.736,1.0058,0;3.9606,-2.5819,0;2.6938,-.3125,0;2.4108,-2.0784,0;3.0028,-1.2636,0;3.2858,.5023,0;-1.7776,-2.599,0;-.6635,-3.9291,0;-2.5482,-3.2444,0;-1.4342,-4.5745,0;-.8392,-2.9446,0;-3.147,-4.8776,0;1.4108,-2.0784,0;3.9604,-1.5749,0;2.6938,1.3169,0;-2.3804,-4.2355,0;4.2858,.5024,0;.9108,-2.9445,0;-.4327,-.2506,0;3.4358,-5.0327,0;-.4337,1.2545,0;4.8676,-4.5686,0;.8677,-.9978,0;2.3233,-4.0268,0;.868,2.0138,0;5.1875,-3.0959,0;-1.5263,-2.1667,0;-2.16,-2.2769,0;-.4135,-4.3621,0;-.1939,-3.7576,0;-2.7969,-2.8107,0;-3.0189,-3.4132,0;-1.6828,-5.0083,0;-1.0508,-4.8955,0;-.7514,-2.4524,0;-3.4681,-4.4942,0;-3.5303,-5.1986,0;-2.826,-5.2609,0;4.365,-1.281,0;2.8483,1.7924,0;

Duplicates CHEMBL5188455_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t0.sdf

Formula	C₂₂H₂₂N₄O₂
MW	374.44
InChIKey	STYZRNSOORYOAO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	3.5043
PSA	65.96
MR	119.782
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.00048
PM7_Total_Energy_ev	-4332.36979
PM7_Electronic_Energy_ev	-36503.74753
PM7_Dipole_Debye	2.72373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	382.93
PM7_COSMO_Volue_cubic_ang	444.63
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	7.04
PM7_Global_Hardness_ev	3.52
PM7_Global_Softness_ev	0.2840909090909091
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-0.88
PM7_Electrophilicity_ev	3.234656818181818
OPENEYE_Name	(3~{Z})-3-[(3~{E})-3-[(1-methyl-4-piperidyl)oxyimino]indolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=NOC4CCN(CC4)C)c5ccccc5N3)C(=O)N2
Canonical_SMILES	CN1CCC(CC1)O/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2
InChI	1/C22H22N4O2/c1-26-12-10-14(11-13-26)28-25-20-16-7-3-5-9-18(16)23-21(20)19-15-6-2-4-8-17(15)24-22(19)27/h2-9,14,23H,10-13H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C22H22N4O2/c1-26-12-10-14(11-13-26)28-25-20-16-7-3-5-9-18(16)23-21(20)19-15-6-2-4-8-17(15)24-22(19)27/h2-9,14,23H,10-13H2,1H3,(H,24,27)/b21-19-,25-20+
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,17,18,19,20,21,9,10,11,12,13,14,15,16,24,25,23,26,27,28/E:(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;s17;s18;s17s18;;w14;s12s15;s11s16;s19s20s22;d16;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s24;s25;/rC:;3.5405,-4.5438,0;0,1.0058,0;4.497,-4.2329,0;.868,-.4978,0;2.7988,-3.8721,0;.868,1.5138,0;4.7119,-3.2504,0;1.736,-.0012,0;3.0028,-2.8931,0;1.736,1.0058,0;3.9606,-2.5819,0;2.6938,-.3125,0;2.4108,-2.0784,0;3.0028,-1.2636,0;3.2858,.5023,0;-1.7776,-2.599,0;-.6635,-3.9291,0;-2.5482,-3.2444,0;-1.4342,-4.5745,0;-.8392,-2.9446,0;-3.147,-4.8776,0;1.4108,-2.0784,0;3.9604,-1.5749,0;2.6938,1.3169,0;-2.3804,-4.2355,0;4.2858,.5024,0;.9108,-2.9445,0;-.4327,-.2506,0;3.4358,-5.0327,0;-.4337,1.2545,0;4.8676,-4.5686,0;.8677,-.9978,0;2.3233,-4.0268,0;.868,2.0138,0;5.1875,-3.0959,0;-1.5263,-2.1667,0;-2.16,-2.2769,0;-.4135,-4.3621,0;-.1939,-3.7576,0;-2.7969,-2.8107,0;-3.0189,-3.4132,0;-1.6828,-5.0083,0;-1.0508,-4.8955,0;-.7514,-2.4524,0;-3.4681,-4.4942,0;-3.5303,-5.1986,0;-2.826,-5.2609,0;4.365,-1.281,0;2.8483,1.7924,0;
Duplicates	CHEMBL5188455_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t0.sdf