CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189155_m1_p0 (2531207)

Formula C₂₃H₃₇N₃O

MW 371.56

InChIKey UKPKYJVKZYFBSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.38

logP 5.914

PSA 42.16

MR 115.053

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.90162

PM7_Total_Energy_ev -4177.75527

PM7_Electronic_Energy_ev -33932.20132

PM7_Dipole_Debye 2.86928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 472.48

PM7_COSMO_Volue_cubic_ang 517

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.6416137637028014

OPENEYE_Name 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1cc(ccc1c2nc(on2)CCCN(C)C)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)CCCN(C)C

InChI 1/C23H37N3O/c1-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)23-24-22(27-25-23)14-12-19-26(2)3/h15-18H,4-14,19H2,1-3H3

InChI_3D 1S/C23H37N3O/c1-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)23-24-22(27-25-23)14-12-19-26(2)3/h15-18H,4-14,19H2,1-3H3

AuxInfo 1/0/N:9,10,11,14,17,19,21,22,20,18,15,16,12,13,3,4,1,2,23,6,5,8,7,24,25,26,27/E:(2,3)(15,16)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s6;s8;s9;s12;s13;s14;s15;s17;s18;s19;s20s21;s16;s7d8;d7;s10s11s23;s8s25;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;7.6346,-10.5349,0;-3.2626,4.2143,0;-1.6151,3.6797,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;-3.2104,1.5691,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-2.9017,2.5202,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-3.634,3.8796,0;-2.8911,4.549,0;-3.5973,4.5857,0;-1.7192,4.1688,0;-1.5109,3.1907,0;-1.126,3.7839,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;-3.686,1.7234,0;-3.3647,1.0935,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-3.3773,2.6745,0;-2.4261,2.3659,0;

Duplicates CHEMBL5189155_m1_p0;CHEMBL5222549_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p0.sdf

Formula	C₂₃H₃₇N₃O
MW	371.56
InChIKey	UKPKYJVKZYFBSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.38
logP	5.914
PSA	42.16
MR	115.053
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.90162
PM7_Total_Energy_ev	-4177.75527
PM7_Electronic_Energy_ev	-33932.20132
PM7_Dipole_Debye	2.86928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	472.48
PM7_COSMO_Volue_cubic_ang	517
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.6416137637028014
OPENEYE_Name	3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1cc(ccc1c2nc(on2)CCCN(C)C)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)CCCN(C)C
InChI	1/C23H37N3O/c1-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)23-24-22(27-25-23)14-12-19-26(2)3/h15-18H,4-14,19H2,1-3H3
InChI_3D	1S/C23H37N3O/c1-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)23-24-22(27-25-23)14-12-19-26(2)3/h15-18H,4-14,19H2,1-3H3
AuxInfo	1/0/N:9,10,11,14,17,19,21,22,20,18,15,16,12,13,3,4,1,2,23,6,5,8,7,24,25,26,27/E:(2,3)(15,16)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s6;s8;s9;s12;s13;s14;s15;s17;s18;s19;s20s21;s16;s7d8;d7;s10s11s23;s8s25;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;7.6346,-10.5349,0;-3.2626,4.2143,0;-1.6151,3.6797,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;-3.2104,1.5691,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-2.9017,2.5202,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-3.634,3.8796,0;-2.8911,4.549,0;-3.5973,4.5857,0;-1.7192,4.1688,0;-1.5109,3.1907,0;-1.126,3.7839,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;-3.686,1.7234,0;-3.3647,1.0935,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-3.3773,2.6745,0;-2.4261,2.3659,0;
Duplicates	CHEMBL5189155_m1_p0;CHEMBL5222549_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p0.sdf