CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187295_m1_p7 (2529189)

Formula C₁₈H₂₁N₄O

MW 309.39

InChIKey NQWNSDICQCUASW-HGZSOARFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 2.3379

PSA 82.35

MR 89.0738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.24378

PM7_Total_Energy_ev -3525.61087

PM7_Electronic_Energy_ev -27985.21149

PM7_Dipole_Debye 21.60287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.276

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 329.09

PM7_COSMO_Volue_cubic_ang 377.98

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 10.276

PM7_Energy_Gap_ev 6.637

PM7_Global_Hardness_ev 3.3185

PM7_Global_Softness_ev 0.30134096730450505

PM7_Chemical_Potential_ev -6.9575

PM7_Electronigativity_ev 6.9575

PM7_Back_Donation_Energy_ev -0.829625

PM7_Electrophilicity_ev 7.293476909748381

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

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C45CCC(C4)(CC5)[NH3+]

Canonical_SMILES [NH3+][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/p+1/fC18H21N4O/h19H/q+1

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/p+1/t17-,18+

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHH/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;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;3.3109,-3.8323,0;3.3117,-2.2146,0;2.0212,-4.9863,0;3.6875,-5.5442,0;1.698,-5.9516,0;3.3643,-6.5095,0;2.287,-5.6013,0;3.0003,-4.7828,0;2.3679,-6.7182,0;3.0028,-1.2636,0;2.7221,-3.0241,0;4.2646,-2.523,0;2.6938,1.3169,0;2.0504,-7.6664,0;4.2638,-3.5276,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.5266,-4.913,0;2.0068,-4.4865,0;3.9962,-5.1509,0;4.1277,-5.7814,0;1.3851,-6.3416,0;1.2591,-5.7121,0;3.8589,-6.5826,0;3.3793,-7.0093,0;1.8145,-5.7647,0;2.0074,-5.1868,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;1.5763,-7.5077,0;2.5245,-7.8252,0;1.8916,-8.1406,0;

Duplicates CHEMBL5187295_m1_p7;CHEMBL5221934_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p7.sdf

Formula	C₁₈H₂₁N₄O
MW	309.39
InChIKey	NQWNSDICQCUASW-HGZSOARFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	2.3379
PSA	82.35
MR	89.0738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.24378
PM7_Total_Energy_ev	-3525.61087
PM7_Electronic_Energy_ev	-27985.21149
PM7_Dipole_Debye	21.60287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.276
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	329.09
PM7_COSMO_Volue_cubic_ang	377.98
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	10.276
PM7_Energy_Gap_ev	6.637
PM7_Global_Hardness_ev	3.3185
PM7_Global_Softness_ev	0.30134096730450505
PM7_Chemical_Potential_ev	-6.9575
PM7_Electronigativity_ev	6.9575
PM7_Back_Donation_Energy_ev	-0.829625
PM7_Electrophilicity_ev	7.293476909748381
OPENEYE_Name	[4-[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]norbornan-1-yl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C45CCC(C4)(CC5)[NH3+]
Canonical_SMILES	[NH3+][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/p+1/fC18H21N4O/h19H/q+1
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/p+1/t17-,18+
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHH/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;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;3.3109,-3.8323,0;3.3117,-2.2146,0;2.0212,-4.9863,0;3.6875,-5.5442,0;1.698,-5.9516,0;3.3643,-6.5095,0;2.287,-5.6013,0;3.0003,-4.7828,0;2.3679,-6.7182,0;3.0028,-1.2636,0;2.7221,-3.0241,0;4.2646,-2.523,0;2.6938,1.3169,0;2.0504,-7.6664,0;4.2638,-3.5276,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.5266,-4.913,0;2.0068,-4.4865,0;3.9962,-5.1509,0;4.1277,-5.7814,0;1.3851,-6.3416,0;1.2591,-5.7121,0;3.8589,-6.5826,0;3.3793,-7.0093,0;1.8145,-5.7647,0;2.0074,-5.1868,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;1.5763,-7.5077,0;2.5245,-7.8252,0;1.8916,-8.1406,0;
Duplicates	CHEMBL5187295_m1_p7;CHEMBL5221934_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187295_m1_p7.sdf