CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186912_m2_p0 (2528792)

Formula C₂₀H₂₁N₅O

MW 347.42

InChIKey HHDHQZRXJFCFSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.9039

PSA 78.77

MR 102.765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.79914

PM7_Total_Energy_ev -3963.65172

PM7_Electronic_Energy_ev -30064.36172

PM7_Dipole_Debye 0.97717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 387.58

PM7_COSMO_Volue_cubic_ang 421.29

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.223

PM7_Electronigativity_ev 4.223

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.2364847002758967

OPENEYE_Name ~{N}'-[4-[5-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-~{N}-methyl-ethane-1,2-diamine

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(no3)c4ccc(cc4)NCCNC

Canonical_SMILES CNCCNc1ccc(cc1)c1noc(n1)Cc1c[nH]c2c1cccc2

InChI 1/C20H21N5O/c1-21-10-11-22-16-8-6-14(7-9-16)20-24-19(26-25-20)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,21-23H,10-12H2,1H3

InChI_3D 1S/C20H21N5O/c1-21-10-11-22-16-8-6-14(7-9-16)20-24-19(26-25-20)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,21-23H,10-12H2,1H3

AuxInfo 1/0/N:17,1,2,3,6,4,5,7,8,20,19,18,9,11,12,14,10,13,16,15,25,24,23,21,22,26/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;;;s12s16;;s19;s15d16;d15;s9s13;s14s19;s17s20;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;2.0201,-4.9863,0;3.6693,-5.5252,0;.868,1.5138,0;1.7079,-5.9418,0;3.357,-6.4807,0;3.2858,.5023,0;1.736,-.0012,0;2.9992,-4.7828,0;2.6938,-.3125,0;1.736,1.0058,0;2.3748,-6.6938,0;3.3098,-3.8323,0;3.3117,-2.2146,0;-1.1819,-9.2137,0;3.0028,-1.2636,0;1.0857,-7.8506,0;.1072,-8.0569,0;2.7215,-3.0218,0;4.2632,-3.5255,0;2.6938,1.3169,0;2.0642,-7.6443,0;-.8713,-8.2632,0;4.2641,-2.5209,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.6867,-4.6137,0;4.1584,-5.4213,0;.868,2.0138,0;1.2183,-6.0435,0;3.6921,-6.8518,0;3.7858,.5023,0;-1.6572,-9.0584,0;-.7067,-9.369,0;-1.3372,-9.689,0;3.4783,-1.1091,0;2.5272,-1.4181,0;1.1888,-8.3399,0;.9825,-7.3614,0;.004,-7.5677,0;.2103,-8.5461,0;2.8483,1.7924,0;2.3981,-8.0165,0;-1.2053,-7.891,0;

Duplicates CHEMBL5186912_m2_p0;CHEMBL5222071_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186912_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186912_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186912_m2_p0.sdf

Formula	C₂₀H₂₁N₅O
MW	347.42
InChIKey	HHDHQZRXJFCFSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.9039
PSA	78.77
MR	102.765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.79914
PM7_Total_Energy_ev	-3963.65172
PM7_Electronic_Energy_ev	-30064.36172
PM7_Dipole_Debye	0.97717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	387.58
PM7_COSMO_Volue_cubic_ang	421.29
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.223
PM7_Electronigativity_ev	4.223
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.2364847002758967
OPENEYE_Name	~{N}'-[4-[5-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-~{N}-methyl-ethane-1,2-diamine
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(no3)c4ccc(cc4)NCCNC
Canonical_SMILES	CNCCNc1ccc(cc1)c1noc(n1)Cc1c[nH]c2c1cccc2
InChI	1/C20H21N5O/c1-21-10-11-22-16-8-6-14(7-9-16)20-24-19(26-25-20)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,21-23H,10-12H2,1H3
InChI_3D	1S/C20H21N5O/c1-21-10-11-22-16-8-6-14(7-9-16)20-24-19(26-25-20)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,21-23H,10-12H2,1H3
AuxInfo	1/0/N:17,1,2,3,6,4,5,7,8,20,19,18,9,11,12,14,10,13,16,15,25,24,23,21,22,26/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;;;s12s16;;s19;s15d16;d15;s9s13;s14s19;s17s20;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;2.0201,-4.9863,0;3.6693,-5.5252,0;.868,1.5138,0;1.7079,-5.9418,0;3.357,-6.4807,0;3.2858,.5023,0;1.736,-.0012,0;2.9992,-4.7828,0;2.6938,-.3125,0;1.736,1.0058,0;2.3748,-6.6938,0;3.3098,-3.8323,0;3.3117,-2.2146,0;-1.1819,-9.2137,0;3.0028,-1.2636,0;1.0857,-7.8506,0;.1072,-8.0569,0;2.7215,-3.0218,0;4.2632,-3.5255,0;2.6938,1.3169,0;2.0642,-7.6443,0;-.8713,-8.2632,0;4.2641,-2.5209,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.6867,-4.6137,0;4.1584,-5.4213,0;.868,2.0138,0;1.2183,-6.0435,0;3.6921,-6.8518,0;3.7858,.5023,0;-1.6572,-9.0584,0;-.7067,-9.369,0;-1.3372,-9.689,0;3.4783,-1.1091,0;2.5272,-1.4181,0;1.1888,-8.3399,0;.9825,-7.3614,0;.004,-7.5677,0;.2103,-8.5461,0;2.8483,1.7924,0;2.3981,-8.0165,0;-1.2053,-7.891,0;
Duplicates	CHEMBL5186912_m2_p0;CHEMBL5222071_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186912_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186912_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186912_m2_p0.sdf