CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186553_m2_s0_p0 (2528405)

Formula C₂₈H₃₆N₂O₇

MW 512.6

InChIKey OSXSZMQYBFZPTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.27

logP 3.9675

PSA 128.39

MR 140.693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.19403

PM7_Total_Energy_ev -6365.26275

PM7_Electronic_Energy_ev -61910.44567

PM7_Dipole_Debye 3.88742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 514.68

PM7_COSMO_Volue_cubic_ang 627.63

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 2.4300525955536085

OPENEYE_Name [(1~{S})-1-[(2~{S},3~{S})-2-amino-3-methyl-pentanoyl]oxyethyl] 4-(2-hydroxy-2,2-diphenyl-acetyl)oxypiperidine-1-carboxylate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C(=O)OC(C)OC(=O)C(C(C)CC)N)O

Canonical_SMILES CC[C@@H]([C@@H](C(=O)O[C@@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C)N)C

InChI 1/C28H36N2O7/c1-4-19(2)24(29)25(31)35-20(3)36-27(33)30-17-15-23(16-18-30)37-26(32)28(34,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,19-20,23-24,34H,4,15-18,29H2,1-3H3

InChI_3D 1S/C28H36N2O7/c1-4-19(2)24(29)25(31)35-20(3)36-27(33)30-17-15-23(16-18-30)37-26(32)28(34,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,19-20,23-24,34H,4,15-18,29H2,1-3H3/t19-,20-,24-/m0/s1

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,16,17,18,19,26,27,11,12,20,25,13,14,15,28,30,29,31,32,33,34,36,37,35/E:(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(21,22)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s17;s16s17;;;;s21;s13;s22s24s25;s23;s11s12s14;s15s18s19;s25;d13;d14;d15;s28;s14s20;s13s27;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s30;s30;s34;/rC:4.3057,-.6333,0;-1.4603,-5.462,0;3.3673,-.2877,0;4.4812,-1.6178,0;-.5219,-5.8077,0;-1.6358,-4.4775,0;2.5966,-.9331,0;3.7106,-2.2632,0;.2488,-5.1623,0;-.8652,-3.8322,0;2.7644,-1.9241,0;.081,-4.1713,0;-1.7321,6.0104,0;.7807,-2.281,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7321,10.0104,0;-.7321,8.0104,0;-1.866,4.5104,0;-1.7321,9.0104,0;-1.7321,7.0104,0;-1.7321,8.0104,0;-.866,4.5104,0;1.4227,-3.0477,0;0,2.0104,0;-2.7321,7.0104,0;-2.5981,5.5104,0;-.2043,-2.4537,0;.866,3.5104,0;2.0647,-3.8144,0;1.1236,-1.3417,0;-.866,5.5104,0;-.866,3.5104,0;4.689,-.3123,0;-1.8436,-5.7831,0;3.2816,.2049,0;4.9512,-1.7886,0;-.4362,-6.3003,0;-2.1058,-4.3068,0;2.1275,-.7602,0;3.7984,-2.7555,0;.7179,-5.3352,0;-.953,-3.3399,0;-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;-.321,-.3833,0;-1.2321,10.0104,0;-2.2321,10.0104,0;-1.7321,10.5104,0;-.7321,8.5104,0;-.7321,7.5104,0;-.2321,8.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.2321,7.0104,0;-2.2321,8.0104,0;-.366,4.5104,0;-2.9821,6.5774,0;-2.9821,7.4434,0;1.8933,-4.284,0;

Duplicates CHEMBL5186553_m2_s0_p0;CHEMBL5222021_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186553_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186553_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186553_m2_s0_p0.sdf

Formula	C₂₈H₃₆N₂O₇
MW	512.6
InChIKey	OSXSZMQYBFZPTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.27
logP	3.9675
PSA	128.39
MR	140.693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.19403
PM7_Total_Energy_ev	-6365.26275
PM7_Electronic_Energy_ev	-61910.44567
PM7_Dipole_Debye	3.88742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	514.68
PM7_COSMO_Volue_cubic_ang	627.63
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	2.4300525955536085
OPENEYE_Name	[(1~{S})-1-[(2~{S},3~{S})-2-amino-3-methyl-pentanoyl]oxyethyl] 4-(2-hydroxy-2,2-diphenyl-acetyl)oxypiperidine-1-carboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C(=O)OC(C)OC(=O)C(C(C)CC)N)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)O[C@@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C)N)C
InChI	1/C28H36N2O7/c1-4-19(2)24(29)25(31)35-20(3)36-27(33)30-17-15-23(16-18-30)37-26(32)28(34,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,19-20,23-24,34H,4,15-18,29H2,1-3H3
InChI_3D	1S/C28H36N2O7/c1-4-19(2)24(29)25(31)35-20(3)36-27(33)30-17-15-23(16-18-30)37-26(32)28(34,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,19-20,23-24,34H,4,15-18,29H2,1-3H3/t19-,20-,24-/m0/s1
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,16,17,18,19,26,27,11,12,20,25,13,14,15,28,30,29,31,32,33,34,36,37,35/E:(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(21,22)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s17;s16s17;;;;s21;s13;s22s24s25;s23;s11s12s14;s15s18s19;s25;d13;d14;d15;s28;s14s20;s13s27;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s30;s30;s34;/rC:4.3057,-.6333,0;-1.4603,-5.462,0;3.3673,-.2877,0;4.4812,-1.6178,0;-.5219,-5.8077,0;-1.6358,-4.4775,0;2.5966,-.9331,0;3.7106,-2.2632,0;.2488,-5.1623,0;-.8652,-3.8322,0;2.7644,-1.9241,0;.081,-4.1713,0;-1.7321,6.0104,0;.7807,-2.281,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7321,10.0104,0;-.7321,8.0104,0;-1.866,4.5104,0;-1.7321,9.0104,0;-1.7321,7.0104,0;-1.7321,8.0104,0;-.866,4.5104,0;1.4227,-3.0477,0;0,2.0104,0;-2.7321,7.0104,0;-2.5981,5.5104,0;-.2043,-2.4537,0;.866,3.5104,0;2.0647,-3.8144,0;1.1236,-1.3417,0;-.866,5.5104,0;-.866,3.5104,0;4.689,-.3123,0;-1.8436,-5.7831,0;3.2816,.2049,0;4.9512,-1.7886,0;-.4362,-6.3003,0;-2.1058,-4.3068,0;2.1275,-.7602,0;3.7984,-2.7555,0;.7179,-5.3352,0;-.953,-3.3399,0;-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;-.321,-.3833,0;-1.2321,10.0104,0;-2.2321,10.0104,0;-1.7321,10.5104,0;-.7321,8.5104,0;-.7321,7.5104,0;-.2321,8.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.2321,7.0104,0;-2.2321,8.0104,0;-.366,4.5104,0;-2.9821,6.5774,0;-2.9821,7.4434,0;1.8933,-4.284,0;
Duplicates	CHEMBL5186553_m2_s0_p0;CHEMBL5222021_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186553_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186553_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186553_m2_s0_p0.sdf