CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197432_m2_s0_p7 (2540302)

Formula C₂₆H₃₃N₂O₇

MW 485.56

InChIKey RQXBSSQAPWFOEX-XWZGRLQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 1.9143

PSA 130.01

MR 132.337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.88365

PM7_Total_Energy_ev -6072.16958

PM7_Electronic_Energy_ev -55999.38626

PM7_Dipole_Debye 34.90056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.855

PM7_LUMO_Energy_ev -4.21

PM7_COSMO_Area_square_ang 490.91

PM7_COSMO_Volue_cubic_ang 592.21

PM7_Electron_Affinity_ev 4.21

PM7_Ionization_Energy_ev 10.855

PM7_Energy_Gap_ev 6.645

PM7_Global_Hardness_ev 3.3225

PM7_Global_Softness_ev 0.3009781790820166

PM7_Chemical_Potential_ev -7.5325

PM7_Electronigativity_ev 7.5325

PM7_Back_Donation_Energy_ev -0.830625

PM7_Electrophilicity_ev 8.538533671933784

OPENEYE_Name [(1~{S})-1-[(1~{S})-1-[4-(2-hydroxy-2,2-diphenyl-acetyl)oxypiperidine-1-carbonyl]oxyethoxy]carbonylpropyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C(=O)OC(C)OC(=O)C(CC)[NH3+])O

Canonical_SMILES CC[C@@H](C(=O)O[C@@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C)[NH3+]

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/p+1/fC26H33N2O7/h27H/q+1

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/p+1/t18-,22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-2.366,3.6444,0;.7807,-2.281,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.366,5.6444,0;-.866,5.5104,0;-3.366,4.6444,0;-3.366,3.6444,0;-.866,4.5104,0;1.4227,-3.0477,0;0,2.0104,0;-3.366,2.6444,0;-1.866,2.7783,0;-.2043,-2.4537,0;.866,3.5104,0;2.0647,-3.8144,0;1.1236,-1.3417,0;-1.866,4.5104,0;-.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;-2.866,5.6444,0;-3.866,5.6444,0;-3.366,6.1444,0;-.366,5.5104,0;-1.366,5.5104,0;-.866,6.0104,0;-3.866,4.6444,0;-2.866,4.6444,0;-3.866,3.6444,0;-.366,4.5104,0;-3.866,2.6444,0;-2.866,2.6444,0;1.8933,-4.284,0;-3.366,2.1444,0;

Duplicates CHEMBL5197432_m2_s0_p7;CHEMBL5222408_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p7.sdf

Formula	C₂₆H₃₃N₂O₇
MW	485.56
InChIKey	RQXBSSQAPWFOEX-XWZGRLQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	1.9143
PSA	130.01
MR	132.337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.88365
PM7_Total_Energy_ev	-6072.16958
PM7_Electronic_Energy_ev	-55999.38626
PM7_Dipole_Debye	34.90056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.855
PM7_LUMO_Energy_ev	-4.21
PM7_COSMO_Area_square_ang	490.91
PM7_COSMO_Volue_cubic_ang	592.21
PM7_Electron_Affinity_ev	4.21
PM7_Ionization_Energy_ev	10.855
PM7_Energy_Gap_ev	6.645
PM7_Global_Hardness_ev	3.3225
PM7_Global_Softness_ev	0.3009781790820166
PM7_Chemical_Potential_ev	-7.5325
PM7_Electronigativity_ev	7.5325
PM7_Back_Donation_Energy_ev	-0.830625
PM7_Electrophilicity_ev	8.538533671933784
OPENEYE_Name	[(1~{S})-1-[(1~{S})-1-[4-(2-hydroxy-2,2-diphenyl-acetyl)oxypiperidine-1-carbonyl]oxyethoxy]carbonylpropyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C(=O)OC(C)OC(=O)C(CC)[NH3+])O
Canonical_SMILES	CC[C@@H](C(=O)O[C@@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C)[NH3+]
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/p+1/fC26H33N2O7/h27H/q+1
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/p+1/t18-,22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-2.366,3.6444,0;.7807,-2.281,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.366,5.6444,0;-.866,5.5104,0;-3.366,4.6444,0;-3.366,3.6444,0;-.866,4.5104,0;1.4227,-3.0477,0;0,2.0104,0;-3.366,2.6444,0;-1.866,2.7783,0;-.2043,-2.4537,0;.866,3.5104,0;2.0647,-3.8144,0;1.1236,-1.3417,0;-1.866,4.5104,0;-.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;-2.866,5.6444,0;-3.866,5.6444,0;-3.366,6.1444,0;-.366,5.5104,0;-1.366,5.5104,0;-.866,6.0104,0;-3.866,4.6444,0;-2.866,4.6444,0;-3.866,3.6444,0;-.366,4.5104,0;-3.866,2.6444,0;-2.866,2.6444,0;1.8933,-4.284,0;-3.366,2.1444,0;
Duplicates	CHEMBL5197432_m2_s0_p7;CHEMBL5222408_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197432_m2_s0_p7.sdf