CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104958 (5147)

Formula C₂₈H₃₄N₄O₆

MW 522.6

InChIKey CLFXXEFAURLAMH-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.42

logP 3.4151

PSA 117.28

MR 148.664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.71112

PM7_Total_Energy_ev -6415.31074

PM7_Electronic_Energy_ev -62246.29163

PM7_Dipole_Debye 4.26115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 509.97

PM7_COSMO_Volue_cubic_ang 629.13

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 2.7686528193612774

OPENEYE_Name [(2~{R})-3-(4-benzoyl-1-piperidyl)-2-(m-tolylcarbamoylamino)-3-oxo-propyl] morpholine-4-carboxylate

SMILES c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(COC(=O)N3CCOCC3)NC(=O)Nc4cccc(c4)C

Canonical_SMILES O=C(N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)COC(=O)N1CCOCC1)Nc1cccc(c1)C

InChI 1/C28H34N4O6/c1-20-6-5-9-23(18-20)29-27(35)30-24(19-38-28(36)32-14-16-37-17-15-32)26(34)31-12-10-22(11-13-31)25(33)21-7-3-2-4-8-21/h2-9,18,22,24H,10-17,19H2,1H3,(H2,29,30,35)/f/h29-30H

InChI_3D 1S/C28H34N4O6/c1-20-6-5-9-23(18-20)29-27(35)30-24(19-38-28(36)32-14-16-37-17-15-32)26(34)31-12-10-22(11-13-31)25(33)21-7-3-2-4-8-21/h2-9,18,22,24H,10-17,19H2,1H3,(H2,29,30,35)/t24-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,7,5,6,8,17,18,19,20,21,22,23,24,9,27,11,10,25,12,28,13,14,16,15,31,32,29,30,33,34,36,35,37,38/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;;;;;s17;s18;;;s21;s22;s13s17s18;s11;;s14s27;s14s19s20;s15s21s22;s12s16;s16s28;d13;d14;d15;d16;s23s24;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s31;s32;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;5.8576,4.6302,0;-.2083,-2.4604,0;1.4214,-3.0554,0;5.8547,3.6302,0;4.9871,5.1328,0;4.1196,3.6303,0;.7807,-2.281,0;4.9901,3.1277,0;4.1136,4.6354,0;1.1236,-1.3417,0;0,3.0104,0;-1.134,5.2425,0;1.7321,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.634,6.1056,0;-1.1314,6.9731,0;-3.1366,6.9761,0;-1.634,7.8436,0;;4.9915,2.1277,0;.366,4.3764,0;.866,3.5104,0;0,2.0104,0;-1.634,6.1085,0;2.5981,5.5104,0;1.7321,4.0104,0;2.1086,-1.169,0;-.866,3.5104,0;-1.634,4.3764,0;.866,5.5104,0;-2.6392,7.8495,0;-.134,5.2425,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;6.291,4.8796,0;-.5305,-2.0781,0;1.9142,-2.9705,0;6.2877,3.3802,0;4.9885,5.6328,0;3.6873,3.379,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.5462,5.6133,0;-3.1037,5.9341,0;-.7481,7.2941,0;-.749,6.6509,0;-3.519,6.654,0;-3.5209,7.296,0;-1.7189,8.3363,0;-1.1639,8.0137,0;-.321,-.3833,0;5.4915,2.1284,0;4.4915,2.1269,0;4.9923,1.6277,0;-.067,4.1264,0;.799,4.6264,0;1.116,3.0774,0;2.5981,6.0104,0;2.1651,3.7604,0;

Duplicates CHEMBL104958

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104958.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104958.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104958.sdf

Formula	C₂₈H₃₄N₄O₆
MW	522.6
InChIKey	CLFXXEFAURLAMH-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.42
logP	3.4151
PSA	117.28
MR	148.664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.71112
PM7_Total_Energy_ev	-6415.31074
PM7_Electronic_Energy_ev	-62246.29163
PM7_Dipole_Debye	4.26115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	509.97
PM7_COSMO_Volue_cubic_ang	629.13
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	2.7686528193612774
OPENEYE_Name	[(2~{R})-3-(4-benzoyl-1-piperidyl)-2-(m-tolylcarbamoylamino)-3-oxo-propyl] morpholine-4-carboxylate
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(COC(=O)N3CCOCC3)NC(=O)Nc4cccc(c4)C
Canonical_SMILES	O=C(N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)COC(=O)N1CCOCC1)Nc1cccc(c1)C
InChI	1/C28H34N4O6/c1-20-6-5-9-23(18-20)29-27(35)30-24(19-38-28(36)32-14-16-37-17-15-32)26(34)31-12-10-22(11-13-31)25(33)21-7-3-2-4-8-21/h2-9,18,22,24H,10-17,19H2,1H3,(H2,29,30,35)/f/h29-30H
InChI_3D	1S/C28H34N4O6/c1-20-6-5-9-23(18-20)29-27(35)30-24(19-38-28(36)32-14-16-37-17-15-32)26(34)31-12-10-22(11-13-31)25(33)21-7-3-2-4-8-21/h2-9,18,22,24H,10-17,19H2,1H3,(H2,29,30,35)/t24-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,7,5,6,8,17,18,19,20,21,22,23,24,9,27,11,10,25,12,28,13,14,16,15,31,32,29,30,33,34,36,35,37,38/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;;;;;s17;s18;;;s21;s22;s13s17s18;s11;;s14s27;s14s19s20;s15s21s22;s12s16;s16s28;d13;d14;d15;d16;s23s24;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s31;s32;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;5.8576,4.6302,0;-.2083,-2.4604,0;1.4214,-3.0554,0;5.8547,3.6302,0;4.9871,5.1328,0;4.1196,3.6303,0;.7807,-2.281,0;4.9901,3.1277,0;4.1136,4.6354,0;1.1236,-1.3417,0;0,3.0104,0;-1.134,5.2425,0;1.7321,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.634,6.1056,0;-1.1314,6.9731,0;-3.1366,6.9761,0;-1.634,7.8436,0;;4.9915,2.1277,0;.366,4.3764,0;.866,3.5104,0;0,2.0104,0;-1.634,6.1085,0;2.5981,5.5104,0;1.7321,4.0104,0;2.1086,-1.169,0;-.866,3.5104,0;-1.634,4.3764,0;.866,5.5104,0;-2.6392,7.8495,0;-.134,5.2425,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;6.291,4.8796,0;-.5305,-2.0781,0;1.9142,-2.9705,0;6.2877,3.3802,0;4.9885,5.6328,0;3.6873,3.379,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.5462,5.6133,0;-3.1037,5.9341,0;-.7481,7.2941,0;-.749,6.6509,0;-3.519,6.654,0;-3.5209,7.296,0;-1.7189,8.3363,0;-1.1639,8.0137,0;-.321,-.3833,0;5.4915,2.1284,0;4.4915,2.1269,0;4.9923,1.6277,0;-.067,4.1264,0;.799,4.6264,0;1.116,3.0774,0;2.5981,6.0104,0;2.1651,3.7604,0;
Duplicates	CHEMBL104958
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104958.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104958.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104958.sdf