CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106563 (6935)

Formula C₂₀H₂₄N₄O

MW 336.44

InChIKey OSQYFPVYEUERQV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.2599

PSA 54.04

MR 101.945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.88273

PM7_Total_Energy_ev -3818.00206

PM7_Electronic_Energy_ev -31318.82896

PM7_Dipole_Debye 1.30048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.046

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 372.03

PM7_COSMO_Volue_cubic_ang 424.23

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.046

PM7_Energy_Gap_ev 7.062

PM7_Global_Hardness_ev 3.531

PM7_Global_Softness_ev 0.2832058906825262

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -0.88275

PM7_Electrophilicity_ev 2.88660790144435

OPENEYE_Name ~{N}-(cyclopropylmethyl)-5-(6-methoxy-1-naphthyl)-~{N}-propyl-1~{H}-1,2,4-triazol-3-amine

SMILES c1cc2cc(ccc2c(c1)c3nc(n[nH]3)N(CC4CC4)CCC)OC

Canonical_SMILES CCCN(c1n[nH]c(n1)c1cccc2c1ccc(c2)OC)CC1CC1

InChI 1/C20H24N4O/c1-3-11-24(13-14-7-8-14)20-21-19(22-23-20)18-6-4-5-15-12-16(25-2)9-10-17(15)18/h4-6,9-10,12,14H,3,7-8,11,13H2,1-2H3,(H,21,22,23)/f/h22H

InChI_3D 1S/C20H24N4O/c1-3-11-24(13-14-7-8-14)20-21-19(22-23-20)18-6-4-5-15-12-16(25-2)9-10-17(15)18/h4-6,9-10,12,14H,3,7-8,11,13H2,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:16,17,19,1,2,4,13,14,5,3,20,6,18,15,7,10,8,9,11,12,21,23,22,24,25/E:(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;s9;;;s13;s13s14;;;s15;s16;s19;d11s12;d12;s11s22;s12s18s20;s10s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-2.113,1.5986,0;-2.8641,.93,0;-1.4864,-1.3427,0;-1.1565,1.2879,0;-2.2321,-2.0163,0;-3.3985,-.7189,0;-2.6493,-.0523,0;-1.6932,-.3643,0;-.9512,.3086,0;-3.1882,-1.7044,0;;1.308,-.9518,0;4.9058,-2.4406,0;5.6016,-1.7223,0;4.6301,-1.4774,0;.6713,-4.5007,0;-4.8825,-2.0642,0;2.8895,-1.6582,0;1.0791,-3.5876,0;1.487,-2.6746,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;-3.9315,-2.3734,0;-2.2156,2.0879,0;-3.3396,1.0844,0;-1.0109,-1.4971,0;-.7845,1.6219,0;-2.128,-2.5053,0;-3.8737,-.5631,0;5.1992,-2.8454,0;4.4562,-2.6594,0;5.806,-1.266,0;6.0155,-2.0027,0;4.6659,-.9787,0;1.1278,-4.7046,0;.2148,-4.2968,0;.4674,-4.9572,0;-4.7279,-1.5887,0;-5.037,-2.5397,0;-5.358,-1.9096,0;2.9411,-2.1555,0;2.8378,-1.1609,0;.6226,-3.3837,0;1.5357,-3.7916,0;1.0304,-2.4707,0;1.9435,-2.8785,0;.8065,1.0908,0;

Duplicates CHEMBL106563

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106563.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106563.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106563.sdf

Formula	C₂₀H₂₄N₄O
MW	336.44
InChIKey	OSQYFPVYEUERQV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.2599
PSA	54.04
MR	101.945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.88273
PM7_Total_Energy_ev	-3818.00206
PM7_Electronic_Energy_ev	-31318.82896
PM7_Dipole_Debye	1.30048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.046
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	372.03
PM7_COSMO_Volue_cubic_ang	424.23
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.046
PM7_Energy_Gap_ev	7.062
PM7_Global_Hardness_ev	3.531
PM7_Global_Softness_ev	0.2832058906825262
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-0.88275
PM7_Electrophilicity_ev	2.88660790144435
OPENEYE_Name	~{N}-(cyclopropylmethyl)-5-(6-methoxy-1-naphthyl)-~{N}-propyl-1~{H}-1,2,4-triazol-3-amine
SMILES	c1cc2cc(ccc2c(c1)c3nc(n[nH]3)N(CC4CC4)CCC)OC
Canonical_SMILES	CCCN(c1n[nH]c(n1)c1cccc2c1ccc(c2)OC)CC1CC1
InChI	1/C20H24N4O/c1-3-11-24(13-14-7-8-14)20-21-19(22-23-20)18-6-4-5-15-12-16(25-2)9-10-17(15)18/h4-6,9-10,12,14H,3,7-8,11,13H2,1-2H3,(H,21,22,23)/f/h22H
InChI_3D	1S/C20H24N4O/c1-3-11-24(13-14-7-8-14)20-21-19(22-23-20)18-6-4-5-15-12-16(25-2)9-10-17(15)18/h4-6,9-10,12,14H,3,7-8,11,13H2,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:16,17,19,1,2,4,13,14,5,3,20,6,18,15,7,10,8,9,11,12,21,23,22,24,25/E:(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;s9;;;s13;s13s14;;;s15;s16;s19;d11s12;d12;s11s22;s12s18s20;s10s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-2.113,1.5986,0;-2.8641,.93,0;-1.4864,-1.3427,0;-1.1565,1.2879,0;-2.2321,-2.0163,0;-3.3985,-.7189,0;-2.6493,-.0523,0;-1.6932,-.3643,0;-.9512,.3086,0;-3.1882,-1.7044,0;;1.308,-.9518,0;4.9058,-2.4406,0;5.6016,-1.7223,0;4.6301,-1.4774,0;.6713,-4.5007,0;-4.8825,-2.0642,0;2.8895,-1.6582,0;1.0791,-3.5876,0;1.487,-2.6746,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;-3.9315,-2.3734,0;-2.2156,2.0879,0;-3.3396,1.0844,0;-1.0109,-1.4971,0;-.7845,1.6219,0;-2.128,-2.5053,0;-3.8737,-.5631,0;5.1992,-2.8454,0;4.4562,-2.6594,0;5.806,-1.266,0;6.0155,-2.0027,0;4.6659,-.9787,0;1.1278,-4.7046,0;.2148,-4.2968,0;.4674,-4.9572,0;-4.7279,-1.5887,0;-5.037,-2.5397,0;-5.358,-1.9096,0;2.9411,-2.1555,0;2.8378,-1.1609,0;.6226,-3.3837,0;1.5357,-3.7916,0;1.0304,-2.4707,0;1.9435,-2.8785,0;.8065,1.0908,0;
Duplicates	CHEMBL106563
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106563.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106563.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106563.sdf