CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187295_m1_p0 (2529188)

Formula C₁₈H₂₀N₄O

MW 308.38

InChIKey NQWNSDICQCUASW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.755

PSA 80.73

MR 87.8161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.55786

PM7_Total_Energy_ev -3518.78375

PM7_Electronic_Energy_ev -27530.72248

PM7_Dipole_Debye 2.84187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 325.77

PM7_COSMO_Volue_cubic_ang 375.63

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.298

PM7_Electronigativity_ev 4.298

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.2483938656280427

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

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C45CCC(C4)(CC5)N

Canonical_SMILES N[C@]12CC[C@@](C2)(CC1)c1onc(n1)Cc1c[nH]c2c1cccc2

InChI 1/C18H20N4O/c19-18-7-5-17(11-18,6-8-18)16-21-15(22-23-16)9-12-10-20-14-4-2-1-3-13(12)14/h1-4,10,20H,5-9,11,19H2

InChI_3D 1S/C18H20N4O/c19-18-7-5-17(11-18,6-8-18)16-21-15(22-23-16)9-12-10-20-14-4-2-1-3-13(12)14/h1-4,10,20H,5-9,11,19H2/t17-,18+

AuxInfo 1/0/N:1,2,3,4,11,12,13,14,18,5,15,7,6,8,10,9,16,17,22,21,19,20,23/E:(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s11;s12;;s9s11s12s15;s13s14s15;s7s10;d9s10;d10;s5s8;s17;s9s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s21;s22;s22;/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;4.2631,-3.523,0;3.3117,-2.2146,0;5.9848,-3.6987,0;4.9645,-5.1294,0;6.8136,-4.2898,0;5.7934,-5.7204,0;6.1312,-4.3525,0;5.0731,-4.1095,0;6.7221,-5.3036,0;3.0028,-1.2636,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;7.5363,-5.8843,0;3.3131,-3.8365,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.3419,-3.3487,0;5.7027,-3.2858,0;4.4836,-4.9926,0;4.7478,-5.58,0;7.296,-4.4214,0;7.0279,-3.838,0;5.4361,-6.0702,0;6.075,-6.1336,0;6.6095,-4.2069,0;6.1138,-3.8528,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;7.4884,-6.382,0;7.9913,-5.6769,0;

Duplicates CHEMBL5187295_m1_p0;CHEMBL5221934_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p0.sdf

Formula	C₁₈H₂₀N₄O
MW	308.38
InChIKey	NQWNSDICQCUASW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.755
PSA	80.73
MR	87.8161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.55786
PM7_Total_Energy_ev	-3518.78375
PM7_Electronic_Energy_ev	-27530.72248
PM7_Dipole_Debye	2.84187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	325.77
PM7_COSMO_Volue_cubic_ang	375.63
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.298
PM7_Electronigativity_ev	4.298
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.2483938656280427
OPENEYE_Name	4-[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]norbornan-1-amine
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C45CCC(C4)(CC5)N
Canonical_SMILES	N[C@]12CC[C@@](C2)(CC1)c1onc(n1)Cc1c[nH]c2c1cccc2
InChI	1/C18H20N4O/c19-18-7-5-17(11-18,6-8-18)16-21-15(22-23-16)9-12-10-20-14-4-2-1-3-13(12)14/h1-4,10,20H,5-9,11,19H2
InChI_3D	1S/C18H20N4O/c19-18-7-5-17(11-18,6-8-18)16-21-15(22-23-16)9-12-10-20-14-4-2-1-3-13(12)14/h1-4,10,20H,5-9,11,19H2/t17-,18+
AuxInfo	1/0/N:1,2,3,4,11,12,13,14,18,5,15,7,6,8,10,9,16,17,22,21,19,20,23/E:(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s11;s12;;s9s11s12s15;s13s14s15;s7s10;d9s10;d10;s5s8;s17;s9s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s21;s22;s22;/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;4.2631,-3.523,0;3.3117,-2.2146,0;5.9848,-3.6987,0;4.9645,-5.1294,0;6.8136,-4.2898,0;5.7934,-5.7204,0;6.1312,-4.3525,0;5.0731,-4.1095,0;6.7221,-5.3036,0;3.0028,-1.2636,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;7.5363,-5.8843,0;3.3131,-3.8365,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.3419,-3.3487,0;5.7027,-3.2858,0;4.4836,-4.9926,0;4.7478,-5.58,0;7.296,-4.4214,0;7.0279,-3.838,0;5.4361,-6.0702,0;6.075,-6.1336,0;6.6095,-4.2069,0;6.1138,-3.8528,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;7.4884,-6.382,0;7.9913,-5.6769,0;
Duplicates	CHEMBL5187295_m1_p0;CHEMBL5221934_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p0.sdf