CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189418 (2531487)

Formula C₃₂H₃₉N₅O₃

MW 541.69

InChIKey LCXAXLLXBJPQFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 8

Number_Bonds 86

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.33

logP 7.0799

PSA 98.15

MR 151.995

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.04646

PM7_Total_Energy_ev -6269.31442

PM7_Electronic_Energy_ev -66047.67055

PM7_Dipole_Debye 4.56956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 549.21

PM7_COSMO_Volue_cubic_ang 673.13

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -5.0945

PM7_Electronigativity_ev 5.0945

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 3.227699322223604

OPENEYE_Name ~{N}-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-~{N}-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]cyclohexanecarboxamide

SMILES c1cc(cc(c1)N(C(=O)C2CCCCC2)CC34CCC(CC3)(CC4)c5nc(no5)C6CC6)c7nc(no7)C8CC8

Canonical_SMILES O=C(N(c1cccc(c1)c1onc(n1)C1CC1)C[C@]12CC[C@](CC1)(CC2)c1onc(n1)C1CC1)C1CCCCC1

InChI 1/C32H39N5O3/c38-29(23-5-2-1-3-6-23)37(25-8-4-7-24(19-25)28-33-26(35-39-28)21-9-10-21)20-31-13-16-32(17-14-31,18-15-31)30-34-27(36-40-30)22-11-12-22/h4,7-8,19,21-23H,1-3,5-6,9-18,20H2

InChI_3D 1S/C32H39N5O3/c38-29(23-5-2-1-3-6-23)37(25-8-4-7-24(19-25)28-33-26(35-39-28)21-9-10-21)20-31-13-16-32(17-14-31,18-15-31)30-34-27(36-40-30)22-11-12-22/h4,7-8,19,21-23H,1-3,5-6,9-18,20H2/t31-,32+

AuxInfo 1/0/N:12,13,14,1,19,20,2,3,15,16,17,18,24,25,26,21,22,23,4,32,27,28,29,5,6,8,9,7,11,10,31,30,33,34,35,36,37,38,39,40/E:(2,3)(5,6)(9,10)(11,12)(13,14,15)(16,17,18)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;;s12;s12;;s15;;s17;s13;s14;;;;s21;s22;s23;s8s15s16;s9s17s18;s11s19s20;s10s21s22s23;s24s25s26;s31;d7s8;s9d10;d8;d9;s6s11s32;d11;s7s35;s10s36;s1;s2;s3;s4;s12;s12;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;s25;s26;s26;s27;s28;s29;s32;s32;/rC:-3.9556,.8965,0;-3.003,.592,0;-4.1664,1.8794,0;-2.47,2.2433,0;-2.2592,1.2604,0;-3.4247,2.5577,0;-1.308,.9518,0;;1.4779,8.8321,0;.6733,7.4288,0;-4.5861,3.8427,0;-6.542,6.7855,0;-6.6803,5.795,0;-5.6174,7.1663,0;-.1095,-1.5301,0;.8604,-1.7735,0;.7525,10.1837,0;1.5381,10.8024,0;-5.8858,5.1792,0;-4.8229,6.5505,0;-.0533,5.7583,0;-1.3958,7.191,0;.2282,5.3941,0;-1.0754,4.7965,0;-2.4368,6.2502,0;-.8128,4.4533,0;.5868,-.8097,0;1.6824,9.811,0;-4.9531,5.5538,0;-.0686,6.7582,0;-2.1506,4.8765,0;-2.8925,4.206,0;-1.0015,0,0;.5639,8.4227,0;.3118,.9518,0;2.1516,8.091,0;-3.6344,3.5355,0;-5.328,3.1722,0;-.5007,1.5426,0;1.6516,7.2196,0;-4.3261,.5607,0;-2.8982,.1032,0;-4.6427,2.0316,0;-2.0981,2.5774,0;-6.6483,7.274,0;-7.0417,6.7666,0;-7.1561,5.9486,0;-6.9138,5.3529,0;-5.2474,7.5027,0;-5.8848,7.5888,0;-.3134,-1.9866,0;-.5238,-1.2501,0;1.3578,-1.7224,0;.8246,-2.2722,0;.3797,10.517,0;.4888,9.7589,0;2.0129,10.9591,0;1.3015,11.2429,0;-6.2568,4.844,0;-5.6209,4.7552,0;-4.3462,6.3997,0;-4.5907,6.9933,0;.1901,5.3216,0;.4297,5.8878,0;-1.161,7.6325,0;-1.7901,7.4985,0;.4943,4.9709,0;.691,5.5832,0;-1.2333,4.3222,0;-.6541,4.5273,0;-2.7017,6.6743,0;-2.9008,6.0639,0;-1.0449,4.0105,0;-.4176,4.147,0;1.0366,-.5914,0;2.1822,9.7956,0;-4.4535,5.5742,0;-3.2278,4.577,0;-2.5573,3.8351,0;

Duplicates CHEMBL5189418

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189418.sdf

Formula	C₃₂H₃₉N₅O₃
MW	541.69
InChIKey	LCXAXLLXBJPQFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	8
Number_Bonds	86
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.33
logP	7.0799
PSA	98.15
MR	151.995
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.04646
PM7_Total_Energy_ev	-6269.31442
PM7_Electronic_Energy_ev	-66047.67055
PM7_Dipole_Debye	4.56956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	549.21
PM7_COSMO_Volue_cubic_ang	673.13
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-5.0945
PM7_Electronigativity_ev	5.0945
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	3.227699322223604
OPENEYE_Name	~{N}-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-~{N}-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]cyclohexanecarboxamide
SMILES	c1cc(cc(c1)N(C(=O)C2CCCCC2)CC34CCC(CC3)(CC4)c5nc(no5)C6CC6)c7nc(no7)C8CC8
Canonical_SMILES	O=C(N(c1cccc(c1)c1onc(n1)C1CC1)C[C@]12CC[C@](CC1)(CC2)c1onc(n1)C1CC1)C1CCCCC1
InChI	1/C32H39N5O3/c38-29(23-5-2-1-3-6-23)37(25-8-4-7-24(19-25)28-33-26(35-39-28)21-9-10-21)20-31-13-16-32(17-14-31,18-15-31)30-34-27(36-40-30)22-11-12-22/h4,7-8,19,21-23H,1-3,5-6,9-18,20H2
InChI_3D	1S/C32H39N5O3/c38-29(23-5-2-1-3-6-23)37(25-8-4-7-24(19-25)28-33-26(35-39-28)21-9-10-21)20-31-13-16-32(17-14-31,18-15-31)30-34-27(36-40-30)22-11-12-22/h4,7-8,19,21-23H,1-3,5-6,9-18,20H2/t31-,32+
AuxInfo	1/0/N:12,13,14,1,19,20,2,3,15,16,17,18,24,25,26,21,22,23,4,32,27,28,29,5,6,8,9,7,11,10,31,30,33,34,35,36,37,38,39,40/E:(2,3)(5,6)(9,10)(11,12)(13,14,15)(16,17,18)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;;s12;s12;;s15;;s17;s13;s14;;;;s21;s22;s23;s8s15s16;s9s17s18;s11s19s20;s10s21s22s23;s24s25s26;s31;d7s8;s9d10;d8;d9;s6s11s32;d11;s7s35;s10s36;s1;s2;s3;s4;s12;s12;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;s25;s26;s26;s27;s28;s29;s32;s32;/rC:-3.9556,.8965,0;-3.003,.592,0;-4.1664,1.8794,0;-2.47,2.2433,0;-2.2592,1.2604,0;-3.4247,2.5577,0;-1.308,.9518,0;;1.4779,8.8321,0;.6733,7.4288,0;-4.5861,3.8427,0;-6.542,6.7855,0;-6.6803,5.795,0;-5.6174,7.1663,0;-.1095,-1.5301,0;.8604,-1.7735,0;.7525,10.1837,0;1.5381,10.8024,0;-5.8858,5.1792,0;-4.8229,6.5505,0;-.0533,5.7583,0;-1.3958,7.191,0;.2282,5.3941,0;-1.0754,4.7965,0;-2.4368,6.2502,0;-.8128,4.4533,0;.5868,-.8097,0;1.6824,9.811,0;-4.9531,5.5538,0;-.0686,6.7582,0;-2.1506,4.8765,0;-2.8925,4.206,0;-1.0015,0,0;.5639,8.4227,0;.3118,.9518,0;2.1516,8.091,0;-3.6344,3.5355,0;-5.328,3.1722,0;-.5007,1.5426,0;1.6516,7.2196,0;-4.3261,.5607,0;-2.8982,.1032,0;-4.6427,2.0316,0;-2.0981,2.5774,0;-6.6483,7.274,0;-7.0417,6.7666,0;-7.1561,5.9486,0;-6.9138,5.3529,0;-5.2474,7.5027,0;-5.8848,7.5888,0;-.3134,-1.9866,0;-.5238,-1.2501,0;1.3578,-1.7224,0;.8246,-2.2722,0;.3797,10.517,0;.4888,9.7589,0;2.0129,10.9591,0;1.3015,11.2429,0;-6.2568,4.844,0;-5.6209,4.7552,0;-4.3462,6.3997,0;-4.5907,6.9933,0;.1901,5.3216,0;.4297,5.8878,0;-1.161,7.6325,0;-1.7901,7.4985,0;.4943,4.9709,0;.691,5.5832,0;-1.2333,4.3222,0;-.6541,4.5273,0;-2.7017,6.6743,0;-2.9008,6.0639,0;-1.0449,4.0105,0;-.4176,4.147,0;1.0366,-.5914,0;2.1822,9.7956,0;-4.4535,5.5742,0;-3.2278,4.577,0;-2.5573,3.8351,0;
Duplicates	CHEMBL5189418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189418.sdf