CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196201_m2_s0_p0 (2538954)

Formula C₂₆H₃₂N₂O₇

MW 484.55

InChIKey QWXQPSPMRYDINC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.42

logP 3.3314

PSA 128.39

MR 131.117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.00804

PM7_Total_Energy_ev -6065.46775

PM7_Electronic_Energy_ev -56406.4552

PM7_Dipole_Debye 4.18182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 486.16

PM7_COSMO_Volue_cubic_ang 590.85

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 2.497575118274838

OPENEYE_Name [(1~{R})-1-(2-amino-2-methyl-propanoyl)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)N)O

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

InChI 1/C26H32N2O7/c1-18(33-22(29)25(2,3)27)34-24(31)28-16-14-21(15-17-28)35-23(30)26(32,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21,32H,14-17,27H2,1-3H3

InChI_3D 1S/C26H32N2O7/c1-18(33-22(29)25(2,3)27)34-24(31)28-16-14-21(15-17-28)35-23(30)26(32,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21,32H,14-17,27H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:21,22,23,1,2,3,4,5,6,7,8,9,10,16,17,18,19,24,11,12,20,14,13,15,26,25,28,27,30,29,31,32,34,35,33/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s17;s16s17;;;;s21;s11s12s13;s14s22s23;s15s18s19;s26;d13;d14;d15;s25;s13s20;s14s24;s15s24;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;s28;s28;s32;/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;.7807,-2.281,0;-1.7321,6.0104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.866,4.5104,0;-2.7321,7.0104,0;-.7321,7.0104,0;-.866,4.5104,0;1.4227,-3.0477,0;-1.7321,7.0104,0;0,2.0104,0;-1.7321,8.0104,0;-.2043,-2.4537,0;-2.5981,5.5104,0;.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;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-2.7321,6.5104,0;-2.7321,7.5104,0;-3.2321,7.0104,0;-.7321,7.5104,0;-.2321,7.0104,0;-.7321,6.5104,0;-.366,4.5104,0;-2.1651,8.2604,0;-1.299,8.2604,0;1.8933,-4.284,0;

Duplicates CHEMBL5196201_m2_s0_p0;CHEMBL5222235_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196201_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196201_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196201_m2_s0_p0.sdf

Formula	C₂₆H₃₂N₂O₇
MW	484.55
InChIKey	QWXQPSPMRYDINC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.42
logP	3.3314
PSA	128.39
MR	131.117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.00804
PM7_Total_Energy_ev	-6065.46775
PM7_Electronic_Energy_ev	-56406.4552
PM7_Dipole_Debye	4.18182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	486.16
PM7_COSMO_Volue_cubic_ang	590.85
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	2.497575118274838
OPENEYE_Name	[(1~{R})-1-(2-amino-2-methyl-propanoyl)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)N)O
Canonical_SMILES	C[C@H](OC(=O)C(N)(C)C)OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O
InChI	1/C26H32N2O7/c1-18(33-22(29)25(2,3)27)34-24(31)28-16-14-21(15-17-28)35-23(30)26(32,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21,32H,14-17,27H2,1-3H3
InChI_3D	1S/C26H32N2O7/c1-18(33-22(29)25(2,3)27)34-24(31)28-16-14-21(15-17-28)35-23(30)26(32,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21,32H,14-17,27H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:21,22,23,1,2,3,4,5,6,7,8,9,10,16,17,18,19,24,11,12,20,14,13,15,26,25,28,27,30,29,31,32,34,35,33/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s17;s16s17;;;;s21;s11s12s13;s14s22s23;s15s18s19;s26;d13;d14;d15;s25;s13s20;s14s24;s15s24;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;s28;s28;s32;/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;.7807,-2.281,0;-1.7321,6.0104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.866,4.5104,0;-2.7321,7.0104,0;-.7321,7.0104,0;-.866,4.5104,0;1.4227,-3.0477,0;-1.7321,7.0104,0;0,2.0104,0;-1.7321,8.0104,0;-.2043,-2.4537,0;-2.5981,5.5104,0;.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;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-2.7321,6.5104,0;-2.7321,7.5104,0;-3.2321,7.0104,0;-.7321,7.5104,0;-.2321,7.0104,0;-.7321,6.5104,0;-.366,4.5104,0;-2.1651,8.2604,0;-1.299,8.2604,0;1.8933,-4.284,0;
Duplicates	CHEMBL5196201_m2_s0_p0;CHEMBL5222235_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196201_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196201_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196201_m2_s0_p0.sdf