CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189297_m1_s0_p7 (2531359)

Formula C₂₅H₄₀N₃O₂

MW 414.61

InChIKey AAMZJWWSGDIWSG-KFSBRBMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.78

logP 5.5711

PSA 63.59

MR 128.593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.87967

PM7_Total_Energy_ev -4752.77031

PM7_Electronic_Energy_ev -40997.7866

PM7_Dipole_Debye 31.03867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.677

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 499.7

PM7_COSMO_Volue_cubic_ang 562.02

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 11.677

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -7.7775

PM7_Electronigativity_ev 7.7775

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 7.756059270419285

OPENEYE_Name (2~{S})-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-pyrrolidin-1-ium-1-yl-propan-2-ol

SMILES c1cc(ccc1c2nc(on2)CC(C[NH+]3CCCC3)O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)C[C@@H](C[NH+]1CCCC1)O

InChI 1/C25H39N3O2/c1-2-3-4-5-6-7-8-9-12-21-13-15-22(16-14-21)25-26-24(30-27-25)19-23(29)20-28-17-10-11-18-28/h13-16,23,29H,2-12,17-20H2,1H3/p+1/fC25H40N3O2/h28H/q+1

InChI_3D 1S/C25H39N3O2/c1-2-3-4-5-6-7-8-9-12-21-13-15-22(16-14-21)25-26-24(30-27-25)19-23(29)20-28-17-10-11-18-28/h13-16,23,29H,2-12,17-20H2,1H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:13,16,18,20,22,23,21,19,17,9,10,14,3,4,1,2,11,12,15,24,6,5,25,8,7,26,27,28,30,29/E:(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;;s6;s8;s13;s14;s16;s17;s18;s19;s20;s21s22;;s15s24;s7d8;d7;s11s12s24;s8s27;s25;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s28;/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;-6.1609,4.0047,0;-7.0291,3.5055,0;-5.4208,3.3324,0;-6.825,2.5249,0;7.6346,-10.5349,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;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;-4.1616,1.8777,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;-5.8261,2.4178,0;-.5007,1.5426,0;-3.519,.6179,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-6.4538,4.41,0;-5.7882,4.338,0;-7.5052,3.3526,0;-7.2313,3.9628,0;-5.1259,3.7362,0;-4.9878,3.0822,0;-6.8264,2.0249,0;-7.3224,2.4744,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;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;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;-4.3159,1.4021,0;-4.0072,2.3533,0;-3.0561,2.0446,0;-3.1843,.2464,0;-5.9305,1.9288,0;

Duplicates CHEMBL5189297_m1_s0_p7;CHEMBL5221983_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p7.sdf

Formula	C₂₅H₄₀N₃O₂
MW	414.61
InChIKey	AAMZJWWSGDIWSG-KFSBRBMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.78
logP	5.5711
PSA	63.59
MR	128.593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.87967
PM7_Total_Energy_ev	-4752.77031
PM7_Electronic_Energy_ev	-40997.7866
PM7_Dipole_Debye	31.03867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.677
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	499.7
PM7_COSMO_Volue_cubic_ang	562.02
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	11.677
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-7.7775
PM7_Electronigativity_ev	7.7775
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	7.756059270419285
OPENEYE_Name	(2~{S})-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-pyrrolidin-1-ium-1-yl-propan-2-ol
SMILES	c1cc(ccc1c2nc(on2)CC(C[NH+]3CCCC3)O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)C[C@@H](C[NH+]1CCCC1)O
InChI	1/C25H39N3O2/c1-2-3-4-5-6-7-8-9-12-21-13-15-22(16-14-21)25-26-24(30-27-25)19-23(29)20-28-17-10-11-18-28/h13-16,23,29H,2-12,17-20H2,1H3/p+1/fC25H40N3O2/h28H/q+1
InChI_3D	1S/C25H39N3O2/c1-2-3-4-5-6-7-8-9-12-21-13-15-22(16-14-21)25-26-24(30-27-25)19-23(29)20-28-17-10-11-18-28/h13-16,23,29H,2-12,17-20H2,1H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:13,16,18,20,22,23,21,19,17,9,10,14,3,4,1,2,11,12,15,24,6,5,25,8,7,26,27,28,30,29/E:(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;;s6;s8;s13;s14;s16;s17;s18;s19;s20;s21s22;;s15s24;s7d8;d7;s11s12s24;s8s27;s25;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s28;/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;-6.1609,4.0047,0;-7.0291,3.5055,0;-5.4208,3.3324,0;-6.825,2.5249,0;7.6346,-10.5349,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;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;-4.1616,1.8777,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;-5.8261,2.4178,0;-.5007,1.5426,0;-3.519,.6179,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-6.4538,4.41,0;-5.7882,4.338,0;-7.5052,3.3526,0;-7.2313,3.9628,0;-5.1259,3.7362,0;-4.9878,3.0822,0;-6.8264,2.0249,0;-7.3224,2.4744,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;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;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;-4.3159,1.4021,0;-4.0072,2.3533,0;-3.0561,2.0446,0;-3.1843,.2464,0;-5.9305,1.9288,0;
Duplicates	CHEMBL5189297_m1_s0_p7;CHEMBL5221983_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p7.sdf