CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196594_p7 (2539401)

Formula C₂₁H₂₄N₅O

MW 362.45

InChIKey RFDJGTIIPMTBAU-QWCRCKSQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 2.4381

PSA 71.18

MR 108.924

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.98611

PM7_Total_Energy_ev -4120.19873

PM7_Electronic_Energy_ev -32396.18124

PM7_Dipole_Debye 34.83679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev -4.462

PM7_COSMO_Area_square_ang 407.99

PM7_COSMO_Volue_cubic_ang 449.87

PM7_Electron_Affinity_ev 4.462

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 5.362

PM7_Global_Hardness_ev 2.681

PM7_Global_Softness_ev 0.37299515106303616

PM7_Chemical_Potential_ev -7.143

PM7_Electronigativity_ev 7.143

PM7_Back_Donation_Energy_ev -0.67025

PM7_Electrophilicity_ev 9.515563036180529

OPENEYE_Name 2-[4-[5-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(no3)c4ccc(cc4)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNc1ccc(cc1)c1noc(n1)Cc1c[nH]c2c1cccc2)C

InChI 1/C21H23N5O/c1-26(2)12-11-22-17-9-7-15(8-10-17)21-24-20(27-25-21)13-16-14-23-19-6-4-3-5-18(16)19/h3-10,14,22-23H,11-13H2,1-2H3/p+1/fC21H24N5O/h26H/q+1

InChI_3D 1S/C21H23N5O/c1-26(2)12-11-22-17-9-7-15(8-10-17)21-24-20(27-25-21)13-16-14-23-19-6-4-3-5-18(16)19/h3-10,14,22-23H,11-13H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,2,3,6,4,5,7,8,20,21,19,9,11,12,14,10,13,16,15,25,24,22,23,26,27/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;;;;s12s16;;s20;s15d16;d15;s9s13;s14s20;s17s18s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;4.9681,-5.1032,0;5.9857,-3.698,0;.868,1.5138,0;5.7822,-5.6928,0;6.7998,-4.2875,0;3.2858,.5023,0;1.736,-.0012,0;5.074,-4.1088,0;2.6938,-.3125,0;1.736,1.0058,0;6.7023,-5.2879,0;4.264,-3.5223,0;3.3117,-2.2146,0;6.2086,-8.7555,0;7.1003,-9.8532,0;3.0028,-1.2636,0;7.4092,-6.8691,0;7.3063,-7.8638,0;4.2637,-2.5208,0;3.3123,-3.8344,0;2.6938,1.3169,0;7.5122,-5.8745,0;7.2033,-8.8585,0;2.7212,-3.0222,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5113,-5.3066,0;6.0365,-3.2006,0;.868,2.0138,0;5.7293,-6.19,0;7.2557,-4.0821,0;3.7858,.5023,0;6.2601,-8.2582,0;6.1571,-9.2529,0;5.7113,-8.7041,0;7.5977,-9.9047,0;6.603,-9.8017,0;7.0488,-10.3505,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.9066,-6.9206,0;6.9119,-6.8177,0;6.8089,-7.8123,0;7.8036,-7.9153,0;2.8483,1.7924,0;7.9686,-5.6704,0;7.7006,-8.91,0;

Duplicates CHEMBL5196594_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p7.sdf

Formula	C₂₁H₂₄N₅O
MW	362.45
InChIKey	RFDJGTIIPMTBAU-QWCRCKSQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	2.4381
PSA	71.18
MR	108.924
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.98611
PM7_Total_Energy_ev	-4120.19873
PM7_Electronic_Energy_ev	-32396.18124
PM7_Dipole_Debye	34.83679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	-4.462
PM7_COSMO_Area_square_ang	407.99
PM7_COSMO_Volue_cubic_ang	449.87
PM7_Electron_Affinity_ev	4.462
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	5.362
PM7_Global_Hardness_ev	2.681
PM7_Global_Softness_ev	0.37299515106303616
PM7_Chemical_Potential_ev	-7.143
PM7_Electronigativity_ev	7.143
PM7_Back_Donation_Energy_ev	-0.67025
PM7_Electrophilicity_ev	9.515563036180529
OPENEYE_Name	2-[4-[5-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(no3)c4ccc(cc4)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNc1ccc(cc1)c1noc(n1)Cc1c[nH]c2c1cccc2)C
InChI	1/C21H23N5O/c1-26(2)12-11-22-17-9-7-15(8-10-17)21-24-20(27-25-21)13-16-14-23-19-6-4-3-5-18(16)19/h3-10,14,22-23H,11-13H2,1-2H3/p+1/fC21H24N5O/h26H/q+1
InChI_3D	1S/C21H23N5O/c1-26(2)12-11-22-17-9-7-15(8-10-17)21-24-20(27-25-21)13-16-14-23-19-6-4-3-5-18(16)19/h3-10,14,22-23H,11-13H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,2,3,6,4,5,7,8,20,21,19,9,11,12,14,10,13,16,15,25,24,22,23,26,27/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;;;;s12s16;;s20;s15d16;d15;s9s13;s14s20;s17s18s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;4.9681,-5.1032,0;5.9857,-3.698,0;.868,1.5138,0;5.7822,-5.6928,0;6.7998,-4.2875,0;3.2858,.5023,0;1.736,-.0012,0;5.074,-4.1088,0;2.6938,-.3125,0;1.736,1.0058,0;6.7023,-5.2879,0;4.264,-3.5223,0;3.3117,-2.2146,0;6.2086,-8.7555,0;7.1003,-9.8532,0;3.0028,-1.2636,0;7.4092,-6.8691,0;7.3063,-7.8638,0;4.2637,-2.5208,0;3.3123,-3.8344,0;2.6938,1.3169,0;7.5122,-5.8745,0;7.2033,-8.8585,0;2.7212,-3.0222,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5113,-5.3066,0;6.0365,-3.2006,0;.868,2.0138,0;5.7293,-6.19,0;7.2557,-4.0821,0;3.7858,.5023,0;6.2601,-8.2582,0;6.1571,-9.2529,0;5.7113,-8.7041,0;7.5977,-9.9047,0;6.603,-9.8017,0;7.0488,-10.3505,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.9066,-6.9206,0;6.9119,-6.8177,0;6.8089,-7.8123,0;7.8036,-7.9153,0;2.8483,1.7924,0;7.9686,-5.6704,0;7.7006,-8.91,0;
Duplicates	CHEMBL5196594_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196594_p7.sdf