CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199184 (2542137)

Formula C₃₁H₃₇N₅O₄

MW 543.66

InChIKey VOXSAHXZYHFEFQ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 8

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.59

logP 5.9262

PSA 107.38

MR 148.273

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.27123

PM7_Total_Energy_ev -6414.25026

PM7_Electronic_Energy_ev -66326.23928

PM7_Dipole_Debye 5.64775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 542.66

PM7_COSMO_Volue_cubic_ang 659.13

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.270834029997541

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]tetrahydropyran-4-carboxamide

SMILES c1cc(cc(c1)N(C(=O)C2CCOCC2)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)C1CCOCC1

InChI 1/C31H37N5O4/c37-28(22-8-16-38-17-9-22)36(24-3-1-2-23(18-24)27-32-25(34-39-27)20-4-5-20)19-30-10-13-31(14-11-30,15-12-30)29-33-26(35-40-29)21-6-7-21/h1-3,18,20-22H,4-17,19H2

InChI_3D 1S/C31H37N5O4/c37-28(22-8-16-38-17-9-22)36(24-3-1-2-23(18-24)27-32-25(34-39-27)20-4-5-20)19-30-10-13-31(14-11-30,15-12-30)29-33-26(35-40-29)21-6-7-21/h1-3,18,20-22H,4-17,19H2/t30-,31+

AuxInfo 1/0/N:1,2,3,12,13,14,15,22,23,19,20,21,16,17,18,24,25,4,31,26,27,28,5,6,8,9,7,11,10,30,29,32,33,34,35,36,37,40,38,39/E:(4,5)(6,7)(8,9)(10,11,12)(13,14,15)(16,17)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;;s12;;s14;;;;s16;s17;s18;;;s22;s23;s8s12s13;s9s14s15;s11s22s23;s10s16s17s18;s19s20s21;s30;d7s8;s9d10;d8;d9;s6s11s31;d11;s7s34;s10s35;s24s25;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;s27;s28;s31;s31;/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;;-10.4694,6.2694,0;-9.16,5.3195,0;-2.8925,4.206,0;-.1095,-1.5301,0;.8604,-1.7735,0;-10.3621,7.7996,0;-11.3323,8.0417,0;-7.8122,4.094,0;-7.1754,5.9513,0;-7.9195,3.6464,0;-6.4855,3.636,0;-5.8401,5.5202,0;-6.5843,3.2153,0;-3.7944,6.7621,0;-2.2601,5.9519,0;-3.325,7.651,0;-1.7907,6.8408,0;.5868,-.8097,0;-11.0573,7.0783,0;-3.2596,5.9171,0;-8.2083,5.0122,0;-5.5377,4.15,0;-4.5861,3.8427,0;-1.0015,0,0;-9.4679,6.2708,0;.3118,.9518,0;-10.7798,5.3171,0;-3.6344,3.5355,0;-1.9409,3.8988,0;-.5007,1.5426,0;-9.9664,4.7275,0;-2.3208,7.6948,0;-4.3261,.5607,0;-2.8982,.1032,0;-4.6427,2.0316,0;-2.0981,2.5774,0;-.3134,-1.9866,0;-.5238,-1.2501,0;1.3578,-1.7224,0;.8246,-2.2722,0;-10.1588,8.2564,0;-9.9474,7.5203,0;-11.8296,7.9898,0;-11.2972,8.5404,0;-7.8551,3.5958,0;-8.3058,4.014,0;-7.5705,6.2576,0;-6.9419,6.3934,0;-7.9887,3.1512,0;-8.4192,3.629,0;-6.1469,3.2682,0;-6.7594,3.2177,0;-5.7724,6.0156,0;-5.3405,5.5405,0;-6.1909,2.9067,0;-6.8191,2.7739,0;-4.1643,6.4258,0;-4.1895,7.0684,0;-1.7843,5.7983,0;-2.3293,5.4567,0;-3.8012,7.8032,0;-3.2587,8.1466,0;-1.4188,7.1749,0;-1.3965,6.5333,0;1.0366,-.5914,0;-11.5068,6.8593,0;-3.7224,5.728,0;-4.4324,4.3186,0;-4.7397,3.3669,0;

Duplicates CHEMBL5199184

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199184.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199184.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199184.sdf

Formula	C₃₁H₃₇N₅O₄
MW	543.66
InChIKey	VOXSAHXZYHFEFQ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	8
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.59
logP	5.9262
PSA	107.38
MR	148.273
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.27123
PM7_Total_Energy_ev	-6414.25026
PM7_Electronic_Energy_ev	-66326.23928
PM7_Dipole_Debye	5.64775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	542.66
PM7_COSMO_Volue_cubic_ang	659.13
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.270834029997541
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]tetrahydropyran-4-carboxamide
SMILES	c1cc(cc(c1)N(C(=O)C2CCOCC2)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)C1CCOCC1
InChI	1/C31H37N5O4/c37-28(22-8-16-38-17-9-22)36(24-3-1-2-23(18-24)27-32-25(34-39-27)20-4-5-20)19-30-10-13-31(14-11-30,15-12-30)29-33-26(35-40-29)21-6-7-21/h1-3,18,20-22H,4-17,19H2
InChI_3D	1S/C31H37N5O4/c37-28(22-8-16-38-17-9-22)36(24-3-1-2-23(18-24)27-32-25(34-39-27)20-4-5-20)19-30-10-13-31(14-11-30,15-12-30)29-33-26(35-40-29)21-6-7-21/h1-3,18,20-22H,4-17,19H2/t30-,31+
AuxInfo	1/0/N:1,2,3,12,13,14,15,22,23,19,20,21,16,17,18,24,25,4,31,26,27,28,5,6,8,9,7,11,10,30,29,32,33,34,35,36,37,40,38,39/E:(4,5)(6,7)(8,9)(10,11,12)(13,14,15)(16,17)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;;s12;;s14;;;;s16;s17;s18;;;s22;s23;s8s12s13;s9s14s15;s11s22s23;s10s16s17s18;s19s20s21;s30;d7s8;s9d10;d8;d9;s6s11s31;d11;s7s34;s10s35;s24s25;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;s27;s28;s31;s31;/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;;-10.4694,6.2694,0;-9.16,5.3195,0;-2.8925,4.206,0;-.1095,-1.5301,0;.8604,-1.7735,0;-10.3621,7.7996,0;-11.3323,8.0417,0;-7.8122,4.094,0;-7.1754,5.9513,0;-7.9195,3.6464,0;-6.4855,3.636,0;-5.8401,5.5202,0;-6.5843,3.2153,0;-3.7944,6.7621,0;-2.2601,5.9519,0;-3.325,7.651,0;-1.7907,6.8408,0;.5868,-.8097,0;-11.0573,7.0783,0;-3.2596,5.9171,0;-8.2083,5.0122,0;-5.5377,4.15,0;-4.5861,3.8427,0;-1.0015,0,0;-9.4679,6.2708,0;.3118,.9518,0;-10.7798,5.3171,0;-3.6344,3.5355,0;-1.9409,3.8988,0;-.5007,1.5426,0;-9.9664,4.7275,0;-2.3208,7.6948,0;-4.3261,.5607,0;-2.8982,.1032,0;-4.6427,2.0316,0;-2.0981,2.5774,0;-.3134,-1.9866,0;-.5238,-1.2501,0;1.3578,-1.7224,0;.8246,-2.2722,0;-10.1588,8.2564,0;-9.9474,7.5203,0;-11.8296,7.9898,0;-11.2972,8.5404,0;-7.8551,3.5958,0;-8.3058,4.014,0;-7.5705,6.2576,0;-6.9419,6.3934,0;-7.9887,3.1512,0;-8.4192,3.629,0;-6.1469,3.2682,0;-6.7594,3.2177,0;-5.7724,6.0156,0;-5.3405,5.5405,0;-6.1909,2.9067,0;-6.8191,2.7739,0;-4.1643,6.4258,0;-4.1895,7.0684,0;-1.7843,5.7983,0;-2.3293,5.4567,0;-3.8012,7.8032,0;-3.2587,8.1466,0;-1.4188,7.1749,0;-1.3965,6.5333,0;1.0366,-.5914,0;-11.5068,6.8593,0;-3.7224,5.728,0;-4.4324,4.3186,0;-4.7397,3.3669,0;
Duplicates	CHEMBL5199184
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199184.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199184.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199184.sdf