CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192075_p7 (2534444)

Formula C₂₂H₂₇N₄O

MW 363.48

InChIKey OPVOLKGGPICQEC-QWJQSCRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 3.1739

PSA 71.32

MR 106.399

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.92431

PM7_Total_Energy_ev -4098.93827

PM7_Electronic_Energy_ev -36360.45714

PM7_Dipole_Debye 7.08

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.778

PM7_LUMO_Energy_ev -4.09

PM7_COSMO_Area_square_ang 370.87

PM7_COSMO_Volue_cubic_ang 452.11

PM7_Electron_Affinity_ev 4.09

PM7_Ionization_Energy_ev 10.778

PM7_Energy_Gap_ev 6.688

PM7_Global_Hardness_ev 3.344

PM7_Global_Softness_ev 0.29904306220095694

PM7_Chemical_Potential_ev -7.434

PM7_Electronigativity_ev 7.434

PM7_Back_Donation_Energy_ev -0.836

PM7_Electrophilicity_ev 8.263211124401915

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

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C[NH2+]C45CC6CC(C4)CC(C6)C5

Canonical_SMILES c1ccc2c(c1)c(c[nH]2)Cc1noc(n1)C[NH2+][C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C22H26N4O/c1-2-4-19-18(3-1)17(12-23-19)8-20-25-21(27-26-20)13-24-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,23-24H,5-11,13H2/p+1/fC22H27N4O/h24H/q+1

InChI_3D 1S/C22H26N4O/c1-2-4-19-18(3-1)17(12-23-19)8-20-25-21(27-26-20)13-24-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,23-24H,5-11,13H2/p+1/t14-,15+,16-,22-

AuxInfo 1/1/N:1,2,3,4,11,12,13,21,14,15,16,5,22,17,18,19,7,6,8,9,10,20,25,26,23,24,27/E:(5,6,7)(9,10,11)(14,15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;s11s12s14;s11s13s15;s12s13s16;s14s15s16;s7s9;s10;s9d10;d9;s5s8;s20s22;s10s24;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s22;s25;s26;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;4.2631,-3.523,0;7.5699,-8.0589,0;8.8129,-6.4168,0;8.1166,-6.2673,0;6.9943,-6.3804,0;6.4289,-6.2572,0;7.5849,-4.6958,0;7.9254,-7.0141,0;7.3037,-6.8496,0;8.473,-5.3138,0;6.6929,-5.2825,0;3.0028,-1.2636,0;5.0731,-4.1095,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;5.883,-4.696,0;3.3131,-3.8365,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.9618,-8.3694,0;7.1459,-8.324,0;9.2741,-6.2236,0;9.0502,-6.8569,0;8.6164,-6.2829,0;8.2621,-6.7457,0;6.8422,-6.8567,0;6.4944,-6.3701,0;6.1958,-6.6996,0;5.9636,-6.0742,0;7.2595,-4.3162,0;7.9202,-4.3249,0;8.3225,-7.318,0;6.8899,-7.1303,0;8.8768,-5.0189,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3663,-3.7045,0;4.7798,-4.5144,0;2.8483,1.7924,0;5.5897,-5.101,0;6.1762,-4.291,0;

Duplicates CHEMBL5192075_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p7.sdf

Formula	C₂₂H₂₇N₄O
MW	363.48
InChIKey	OPVOLKGGPICQEC-QWJQSCRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	3.1739
PSA	71.32
MR	106.399
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.92431
PM7_Total_Energy_ev	-4098.93827
PM7_Electronic_Energy_ev	-36360.45714
PM7_Dipole_Debye	7.08
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.778
PM7_LUMO_Energy_ev	-4.09
PM7_COSMO_Area_square_ang	370.87
PM7_COSMO_Volue_cubic_ang	452.11
PM7_Electron_Affinity_ev	4.09
PM7_Ionization_Energy_ev	10.778
PM7_Energy_Gap_ev	6.688
PM7_Global_Hardness_ev	3.344
PM7_Global_Softness_ev	0.29904306220095694
PM7_Chemical_Potential_ev	-7.434
PM7_Electronigativity_ev	7.434
PM7_Back_Donation_Energy_ev	-0.836
PM7_Electrophilicity_ev	8.263211124401915
OPENEYE_Name	1-adamantyl-[[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C[NH2+]C45CC6CC(C4)CC(C6)C5
Canonical_SMILES	c1ccc2c(c1)c(c[nH]2)Cc1noc(n1)C[NH2+][C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C22H26N4O/c1-2-4-19-18(3-1)17(12-23-19)8-20-25-21(27-26-20)13-24-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,23-24H,5-11,13H2/p+1/fC22H27N4O/h24H/q+1
InChI_3D	1S/C22H26N4O/c1-2-4-19-18(3-1)17(12-23-19)8-20-25-21(27-26-20)13-24-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,23-24H,5-11,13H2/p+1/t14-,15+,16-,22-
AuxInfo	1/1/N:1,2,3,4,11,12,13,21,14,15,16,5,22,17,18,19,7,6,8,9,10,20,25,26,23,24,27/E:(5,6,7)(9,10,11)(14,15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;s11s12s14;s11s13s15;s12s13s16;s14s15s16;s7s9;s10;s9d10;d9;s5s8;s20s22;s10s24;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s22;s25;s26;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;4.2631,-3.523,0;7.5699,-8.0589,0;8.8129,-6.4168,0;8.1166,-6.2673,0;6.9943,-6.3804,0;6.4289,-6.2572,0;7.5849,-4.6958,0;7.9254,-7.0141,0;7.3037,-6.8496,0;8.473,-5.3138,0;6.6929,-5.2825,0;3.0028,-1.2636,0;5.0731,-4.1095,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;5.883,-4.696,0;3.3131,-3.8365,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.9618,-8.3694,0;7.1459,-8.324,0;9.2741,-6.2236,0;9.0502,-6.8569,0;8.6164,-6.2829,0;8.2621,-6.7457,0;6.8422,-6.8567,0;6.4944,-6.3701,0;6.1958,-6.6996,0;5.9636,-6.0742,0;7.2595,-4.3162,0;7.9202,-4.3249,0;8.3225,-7.318,0;6.8899,-7.1303,0;8.8768,-5.0189,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3663,-3.7045,0;4.7798,-4.5144,0;2.8483,1.7924,0;5.5897,-5.101,0;6.1762,-4.291,0;
Duplicates	CHEMBL5192075_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p7.sdf