CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197432_m2_s0_p0 (2540301)

Formula C₂₆H₃₂N₂O₇

MW 484.55

InChIKey RQXBSSQAPWFOEX-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 13

Unbranched_Chain 2

Chiral_Centers 2

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 3.53

logP 3.3314

PSA 128.39

MR 131.079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.6489

PM7_Total_Energy_ev -6065.41728

PM7_Electronic_Energy_ev -55784.01263

PM7_Dipole_Debye 3.25139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 483.15

PM7_COSMO_Volue_cubic_ang 589.5

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 2.4857107519788917

OPENEYE_Name [(1~{S})-1-[(2~{S})-2-aminobutanoyl]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(CC)N)O

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

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

InChI_3D 1S/C26H32N2O7/c1-3-22(27)23(29)33-18(2)34-25(31)28-16-14-21(15-17-28)35-24(30)26(32,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-22,32H,3,14-17,27H2,1-2H3/t18-,22-/m0/s1

AuxInfo 1/0/N:21,22,23,1,2,3,4,5,6,7,8,9,10,16,17,18,19,25,11,12,20,24,13,14,15,26,28,27,29,30,31,32,34,35,33/E:(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;s13s23;s22;s11s12s14;s15s18s19;s24;d13;d14;d15;s26;s14s20;s13s25;s15s25;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;s24;s25;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;-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;;-1.7321,9.0104,0;-1.866,4.5104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-.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;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.7321,9.5104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.2321,7.0104,0;-.366,4.5104,0;-2.9821,6.5774,0;-2.9821,7.4434,0;1.8933,-4.284,0;

Duplicates CHEMBL5197432_m2_s0_p0;CHEMBL5222408_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p0.sdf

Formula	C₂₆H₃₂N₂O₇
MW	484.55
InChIKey	RQXBSSQAPWFOEX-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	13
Unbranched_Chain	2
Chiral_Centers	2
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	3.53
logP	3.3314
PSA	128.39
MR	131.079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.6489
PM7_Total_Energy_ev	-6065.41728
PM7_Electronic_Energy_ev	-55784.01263
PM7_Dipole_Debye	3.25139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	483.15
PM7_COSMO_Volue_cubic_ang	589.5
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	2.4857107519788917
OPENEYE_Name	[(1~{S})-1-[(2~{S})-2-aminobutanoyl]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(CC)N)O
Canonical_SMILES	CC[C@@H](C(=O)O[C@@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C)N
InChI	1/C26H32N2O7/c1-3-22(27)23(29)33-18(2)34-25(31)28-16-14-21(15-17-28)35-24(30)26(32,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-22,32H,3,14-17,27H2,1-2H3
InChI_3D	1S/C26H32N2O7/c1-3-22(27)23(29)33-18(2)34-25(31)28-16-14-21(15-17-28)35-24(30)26(32,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-22,32H,3,14-17,27H2,1-2H3/t18-,22-/m0/s1
AuxInfo	1/0/N:21,22,23,1,2,3,4,5,6,7,8,9,10,16,17,18,19,25,11,12,20,24,13,14,15,26,28,27,29,30,31,32,34,35,33/E:(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;s13s23;s22;s11s12s14;s15s18s19;s24;d13;d14;d15;s26;s14s20;s13s25;s15s25;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;s24;s25;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;-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;;-1.7321,9.0104,0;-1.866,4.5104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-.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;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.7321,9.5104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.2321,7.0104,0;-.366,4.5104,0;-2.9821,6.5774,0;-2.9821,7.4434,0;1.8933,-4.284,0;
Duplicates	CHEMBL5197432_m2_s0_p0;CHEMBL5222408_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p0.sdf