CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188455_p0_t1 (2530438)

Formula C₂₂H₂₃N₄O₂

MW 375.45

InChIKey WLVHYTUEIDFRQY-WBEQUQNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 3.4105

PSA 74.41

MR 119.467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.26672

PM7_Total_Energy_ev -4338.2461

PM7_Electronic_Energy_ev -36599.9854

PM7_Dipole_Debye 26.89948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.217

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 396.54

PM7_COSMO_Volue_cubic_ang 451.83

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 10.217

PM7_Energy_Gap_ev 6.304

PM7_Global_Hardness_ev 3.152

PM7_Global_Softness_ev 0.31725888324873097

PM7_Chemical_Potential_ev -7.065

PM7_Electronigativity_ev 7.065

PM7_Back_Donation_Energy_ev -0.788

PM7_Electrophilicity_ev 7.917865640862944

OPENEYE_Name 3-[(3~{E})-3-(1-methylpiperidin-1-ium-4-yl)oxyiminoindol-2-yl]-1~{H}-indol-2-ol

SMILES c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOC5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)O/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2

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/h2-9,14,24,27H,10-13H2,1H3/p+1/fC22H23N4O2/h26H/q+1

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/h2-9,14,24,27H,10-13H2,1H3/p+1/b25-20+

AuxInfo 1/1/N:22,1,2,4,3,5,6,8,7,17,18,19,20,21,9,10,13,12,11,16,15,14,23,25,24,26,27,28/E:(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;s17;s18;s17s18;;s12d15;w16;s13s14;s19s20s22;s14;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s25;s26;s27;/rC:;4.4955,-4.2335,0;3.5389,-4.5442,0;0,1.0058,0;.868,-.4978,0;4.7008,-3.2542,0;2.7876,-3.8756,0;.868,1.5138,0;1.736,-.0012,0;3.9604,-2.582,0;2.6938,-.3125,0;3.0027,-2.8931,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;3.9606,-1.5749,0;7.6553,.4654,0;7.5356,-1.2655,0;8.6581,.3961,0;8.5384,-1.3348,0;7.0991,-.3657,0;10.5177,.5282,0;2.4109,-2.0783,0;4.7697,-.9873,0;2.6938,1.3169,0;9.1047,-.5043,0;4.2858,.5024,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;3.4364,-5.0336,0;-.4337,1.2545,0;.8677,-.9978,0;5.1765,-3.1,0;2.3121,-4.03,0;.868,2.0138,0;7.1979,.6675,0;7.7753,.9508,0;7.5878,-1.7627,0;7.0548,-1.4027,0;8.6044,.8932,0;9.138,.5362,0;8.9946,-1.5396,0;8.4169,-1.8198,0;6.7388,-.019,0;10.8127,.1245,0;10.2226,.9319,0;10.9213,.8232,0;2.8483,1.7924,0;9.464,-.8521,0;4.5358,.0694,0;

Duplicates CHEMBL5188455_p0_t1;CHEMBL5188455_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t1.sdf

Formula	C₂₂H₂₃N₄O₂
MW	375.45
InChIKey	WLVHYTUEIDFRQY-WBEQUQNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	3.4105
PSA	74.41
MR	119.467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.26672
PM7_Total_Energy_ev	-4338.2461
PM7_Electronic_Energy_ev	-36599.9854
PM7_Dipole_Debye	26.89948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.217
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	396.54
PM7_COSMO_Volue_cubic_ang	451.83
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	10.217
PM7_Energy_Gap_ev	6.304
PM7_Global_Hardness_ev	3.152
PM7_Global_Softness_ev	0.31725888324873097
PM7_Chemical_Potential_ev	-7.065
PM7_Electronigativity_ev	7.065
PM7_Back_Donation_Energy_ev	-0.788
PM7_Electrophilicity_ev	7.917865640862944
OPENEYE_Name	3-[(3~{E})-3-(1-methylpiperidin-1-ium-4-yl)oxyiminoindol-2-yl]-1~{H}-indol-2-ol
SMILES	c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOC5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)O/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2
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/h2-9,14,24,27H,10-13H2,1H3/p+1/fC22H23N4O2/h26H/q+1
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/h2-9,14,24,27H,10-13H2,1H3/p+1/b25-20+
AuxInfo	1/1/N:22,1,2,4,3,5,6,8,7,17,18,19,20,21,9,10,13,12,11,16,15,14,23,25,24,26,27,28/E:(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;s17;s18;s17s18;;s12d15;w16;s13s14;s19s20s22;s14;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s25;s26;s27;/rC:;4.4955,-4.2335,0;3.5389,-4.5442,0;0,1.0058,0;.868,-.4978,0;4.7008,-3.2542,0;2.7876,-3.8756,0;.868,1.5138,0;1.736,-.0012,0;3.9604,-2.582,0;2.6938,-.3125,0;3.0027,-2.8931,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;3.9606,-1.5749,0;7.6553,.4654,0;7.5356,-1.2655,0;8.6581,.3961,0;8.5384,-1.3348,0;7.0991,-.3657,0;10.5177,.5282,0;2.4109,-2.0783,0;4.7697,-.9873,0;2.6938,1.3169,0;9.1047,-.5043,0;4.2858,.5024,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;3.4364,-5.0336,0;-.4337,1.2545,0;.8677,-.9978,0;5.1765,-3.1,0;2.3121,-4.03,0;.868,2.0138,0;7.1979,.6675,0;7.7753,.9508,0;7.5878,-1.7627,0;7.0548,-1.4027,0;8.6044,.8932,0;9.138,.5362,0;8.9946,-1.5396,0;8.4169,-1.8198,0;6.7388,-.019,0;10.8127,.1245,0;10.2226,.9319,0;10.9213,.8232,0;2.8483,1.7924,0;9.464,-.8521,0;4.5358,.0694,0;
Duplicates	CHEMBL5188455_p0_t1;CHEMBL5188455_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188455_p0_t1.sdf