CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187204 (2529101)

Formula C₂₉H₅₁NO₅

MW 493.73

InChIKey REKDUIKHBRMXTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 87

Rotat_Bonds 21

Unbranched_Chain 11

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 8.13

logP 6.67

PSA 72.91

MR 146.87

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.76122

PM7_Total_Energy_ev -5915.62894

PM7_Electronic_Energy_ev -59149.04551

PM7_Dipole_Debye 7.17829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev 0.57

PM7_COSMO_Area_square_ang 567.81

PM7_COSMO_Volue_cubic_ang 687.79

PM7_Electron_Affinity_ev -0.57

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 10.136

PM7_Global_Hardness_ev 5.068

PM7_Global_Softness_ev 0.19731649565903708

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.267

PM7_Electrophilicity_ev 1.9960540647198106

OPENEYE_Name [(1~{S})-1-[[(2~{S},3~{S})-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2~{S})-1-acetylpyrrolidine-2-carboxylate

SMILES C1(=O)C(C(O1)CC(CCCCCCCCCCC)OC(=O)C2CCCN2C(=O)C)CCCCCC

Canonical_SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCCN1C(=O)C

InChI 1/C29H51NO5/c1-4-6-8-10-11-12-13-14-15-18-24(34-29(33)26-20-17-21-30(26)23(3)31)22-27-25(28(32)35-27)19-16-9-7-5-2/h24-27H,4-22H2,1-3H3

InChI_3D 1S/C29H51NO5/c1-4-6-8-10-11-12-13-14-15-18-24(34-29(33)26-20-17-21-30(26)23(3)31)22-27-25(28(32)35-27)19-16-9-7-5-2/h24-27H,4-22H2,1-3H3/t24-,25-,26-,27-/m0/s1

AuxInfo 1/0/N:12,11,10,16,15,19,18,21,20,22,23,24,25,26,27,17,4,28,13,5,6,14,3,29,7,8,9,1,2,30,33,31,32,35,34/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s2s5;s7;s3;;;s7;s9;s11;s12;s13;s15;s16;s17s18;s19;s21;s22;s23;s24;s25;s26;s27;s14s28;s3s6s8;d1;d2;d3;s1s9;s2s29;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;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;s27;s28;s28;s29;/rC:7.7804,.1031,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;7.3721,-.8097,0;1.3133,.9518,0;6.4593,-.4014,0;-.3675,3.0413,0;4.6159,-6.9713,0;9.1252,10.4565,0;6.6575,-2.4071,0;5.5465,.007,0;5.0242,-6.0585,0;8.7169,9.5437,0;6.2492,-3.32,0;5.4325,-5.1456,0;8.3086,8.6308,0;5.8409,-4.2328,0;7.9002,7.718,0;7.4919,6.8051,0;7.0836,5.8923,0;6.6753,4.9795,0;6.2669,4.0666,0;5.8586,3.1538,0;5.4503,2.241,0;5.042,1.3281,0;4.6336,.4153,0;.5008,1.5426,0;8.7146,.4598,0;3.0136,-.7575,0;1.3645,3.0439,0;6.8676,.5114,0;3.7208,.8236,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;7.8285,-1.0138,0;1.5638,1.3845,0;6.2551,-.8578,0;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;4.1595,-6.7671,0;5.0723,-7.1755,0;4.4117,-7.4277,0;9.5816,10.2523,0;8.6688,10.6607,0;9.3294,10.9129,0;6.2011,-2.203,0;7.1139,-2.6113,0;5.3423,-.4495,0;5.7506,.4634,0;5.4806,-6.2626,0;4.5678,-5.8543,0;8.2605,9.7478,0;9.1733,9.3395,0;5.7928,-3.1158,0;6.7056,-3.5241,0;5.8889,-5.3498,0;4.9761,-4.9415,0;7.8521,8.835,0;8.765,8.4267,0;5.3844,-4.0286,0;6.2973,-4.437,0;7.4438,7.9221,0;8.3567,7.5138,0;7.9483,6.601,0;7.0355,7.0093,0;7.54,5.6881,0;6.6272,6.0965,0;7.1317,4.7753,0;6.2188,5.1836,0;6.7234,3.8625,0;5.8105,4.2708,0;6.315,2.9496,0;5.4022,3.358,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;4.4295,-.0411,0;

Duplicates CHEMBL5187204;CHEMBL5196276

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187204.sdf

Formula	C₂₉H₅₁NO₅
MW	493.73
InChIKey	REKDUIKHBRMXTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	87
Rotat_Bonds	21
Unbranched_Chain	11
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	8.13
logP	6.67
PSA	72.91
MR	146.87
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.76122
PM7_Total_Energy_ev	-5915.62894
PM7_Electronic_Energy_ev	-59149.04551
PM7_Dipole_Debye	7.17829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	0.57
PM7_COSMO_Area_square_ang	567.81
PM7_COSMO_Volue_cubic_ang	687.79
PM7_Electron_Affinity_ev	-0.57
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	10.136
PM7_Global_Hardness_ev	5.068
PM7_Global_Softness_ev	0.19731649565903708
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.267
PM7_Electrophilicity_ev	1.9960540647198106
OPENEYE_Name	[(1~{S})-1-[[(2~{S},3~{S})-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2~{S})-1-acetylpyrrolidine-2-carboxylate
SMILES	C1(=O)C(C(O1)CC(CCCCCCCCCCC)OC(=O)C2CCCN2C(=O)C)CCCCCC
Canonical_SMILES	CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCCN1C(=O)C
InChI	1/C29H51NO5/c1-4-6-8-10-11-12-13-14-15-18-24(34-29(33)26-20-17-21-30(26)23(3)31)22-27-25(28(32)35-27)19-16-9-7-5-2/h24-27H,4-22H2,1-3H3
InChI_3D	1S/C29H51NO5/c1-4-6-8-10-11-12-13-14-15-18-24(34-29(33)26-20-17-21-30(26)23(3)31)22-27-25(28(32)35-27)19-16-9-7-5-2/h24-27H,4-22H2,1-3H3/t24-,25-,26-,27-/m0/s1
AuxInfo	1/0/N:12,11,10,16,15,19,18,21,20,22,23,24,25,26,27,17,4,28,13,5,6,14,3,29,7,8,9,1,2,30,33,31,32,35,34/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s2s5;s7;s3;;;s7;s9;s11;s12;s13;s15;s16;s17s18;s19;s21;s22;s23;s24;s25;s26;s27;s14s28;s3s6s8;d1;d2;d3;s1s9;s2s29;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;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;s27;s28;s28;s29;/rC:7.7804,.1031,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;7.3721,-.8097,0;1.3133,.9518,0;6.4593,-.4014,0;-.3675,3.0413,0;4.6159,-6.9713,0;9.1252,10.4565,0;6.6575,-2.4071,0;5.5465,.007,0;5.0242,-6.0585,0;8.7169,9.5437,0;6.2492,-3.32,0;5.4325,-5.1456,0;8.3086,8.6308,0;5.8409,-4.2328,0;7.9002,7.718,0;7.4919,6.8051,0;7.0836,5.8923,0;6.6753,4.9795,0;6.2669,4.0666,0;5.8586,3.1538,0;5.4503,2.241,0;5.042,1.3281,0;4.6336,.4153,0;.5008,1.5426,0;8.7146,.4598,0;3.0136,-.7575,0;1.3645,3.0439,0;6.8676,.5114,0;3.7208,.8236,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;7.8285,-1.0138,0;1.5638,1.3845,0;6.2551,-.8578,0;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;4.1595,-6.7671,0;5.0723,-7.1755,0;4.4117,-7.4277,0;9.5816,10.2523,0;8.6688,10.6607,0;9.3294,10.9129,0;6.2011,-2.203,0;7.1139,-2.6113,0;5.3423,-.4495,0;5.7506,.4634,0;5.4806,-6.2626,0;4.5678,-5.8543,0;8.2605,9.7478,0;9.1733,9.3395,0;5.7928,-3.1158,0;6.7056,-3.5241,0;5.8889,-5.3498,0;4.9761,-4.9415,0;7.8521,8.835,0;8.765,8.4267,0;5.3844,-4.0286,0;6.2973,-4.437,0;7.4438,7.9221,0;8.3567,7.5138,0;7.9483,6.601,0;7.0355,7.0093,0;7.54,5.6881,0;6.6272,6.0965,0;7.1317,4.7753,0;6.2188,5.1836,0;6.7234,3.8625,0;5.8105,4.2708,0;6.315,2.9496,0;5.4022,3.358,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;4.4295,-.0411,0;
Duplicates	CHEMBL5187204;CHEMBL5196276
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187204.sdf