CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189107_m2_s0_p7 (2531143)

Formula C₂₈H₃₇N₂O₇

MW 513.61

InChIKey FAPUKMWPTIJHOH-YMAWBUPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 4.34

logP 2.5504

PSA 130.01

MR 141.691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.21844

PM7_Total_Energy_ev -6372.22634

PM7_Electronic_Energy_ev -61830.71322

PM7_Dipole_Debye 28.64642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.951

PM7_LUMO_Energy_ev -3.995

PM7_COSMO_Area_square_ang 519.15

PM7_COSMO_Volue_cubic_ang 636.1

PM7_Electron_Affinity_ev 3.995

PM7_Ionization_Energy_ev 10.951

PM7_Energy_Gap_ev 6.956

PM7_Global_Hardness_ev 3.478

PM7_Global_Softness_ev 0.2875215641173088

PM7_Chemical_Potential_ev -7.473

PM7_Electronigativity_ev 7.473

PM7_Back_Donation_Energy_ev -0.8695

PM7_Electrophilicity_ev 8.028425675675676

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

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

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

InChI 1/C28H36N2O7/c1-19(35-24(31)23(29)27(2,3)4)36-26(33)30-17-15-22(16-18-30)37-25(32)28(34,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23,34H,15-18,29H2,1-4H3/p+1/fC28H37N2O7/h29H/q+1

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

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,16,17,18,19,26,11,12,20,25,13,14,15,28,27,30,29,31,32,33,34,36,37,35/E:(2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s17;s16s17;;;;;s13;s21;s11s12s14;s22s23s24s25;s15s18s19;s25;d13;d14;d15;s27;s14s20;s13s26;s15s26;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;s24;s25;s26;s30;s30;s34;s30;/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;;-.866,5.5104,0;-5.366,3.6444,0;-4.366,4.6444,0;-4.366,2.6444,0;-3.366,3.6444,0;-.866,4.5104,0;1.4227,-3.0477,0;-4.366,3.6444,0;0,2.0104,0;-3.366,4.6444,0;-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;-.366,5.5104,0;-1.366,5.5104,0;-.866,6.0104,0;-5.366,3.1444,0;-5.366,4.1444,0;-5.866,3.6444,0;-4.866,4.6444,0;-3.866,4.6444,0;-4.366,5.1444,0;-3.866,2.6444,0;-4.866,2.6444,0;-4.366,2.1444,0;-3.366,3.1444,0;-.366,4.5104,0;-2.866,4.6444,0;-3.866,4.6444,0;1.8933,-4.284,0;-3.366,5.1444,0;

Duplicates CHEMBL5189107_m2_s0_p7;CHEMBL5221814_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p7.sdf

Formula	C₂₈H₃₇N₂O₇
MW	513.61
InChIKey	FAPUKMWPTIJHOH-YMAWBUPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	4.34
logP	2.5504
PSA	130.01
MR	141.691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.21844
PM7_Total_Energy_ev	-6372.22634
PM7_Electronic_Energy_ev	-61830.71322
PM7_Dipole_Debye	28.64642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.951
PM7_LUMO_Energy_ev	-3.995
PM7_COSMO_Area_square_ang	519.15
PM7_COSMO_Volue_cubic_ang	636.1
PM7_Electron_Affinity_ev	3.995
PM7_Ionization_Energy_ev	10.951
PM7_Energy_Gap_ev	6.956
PM7_Global_Hardness_ev	3.478
PM7_Global_Softness_ev	0.2875215641173088
PM7_Chemical_Potential_ev	-7.473
PM7_Electronigativity_ev	7.473
PM7_Back_Donation_Energy_ev	-0.8695
PM7_Electrophilicity_ev	8.028425675675676
OPENEYE_Name	[(1~{S})-1-[(1~{S})-1-[4-(2-hydroxy-2,2-diphenyl-acetyl)oxypiperidine-1-carbonyl]oxyethoxy]carbonyl-2,2-dimethyl-propyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C(=O)OC(C)OC(=O)C(C(C)(C)C)[NH3+])O
Canonical_SMILES	C[C@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)OC(=O)[C@H](C(C)(C)C)[NH3+]
InChI	1/C28H36N2O7/c1-19(35-24(31)23(29)27(2,3)4)36-26(33)30-17-15-22(16-18-30)37-25(32)28(34,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23,34H,15-18,29H2,1-4H3/p+1/fC28H37N2O7/h29H/q+1
InChI_3D	1S/C28H36N2O7/c1-19(35-24(31)23(29)27(2,3)4)36-26(33)30-17-15-22(16-18-30)37-25(32)28(34,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23,34H,15-18,29H2,1-4H3/p+1/t19-,23+/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,16,17,18,19,26,11,12,20,25,13,14,15,28,27,30,29,31,32,33,34,36,37,35/E:(2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s17;s16s17;;;;;s13;s21;s11s12s14;s22s23s24s25;s15s18s19;s25;d13;d14;d15;s27;s14s20;s13s26;s15s26;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;s24;s25;s26;s30;s30;s34;s30;/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;;-.866,5.5104,0;-5.366,3.6444,0;-4.366,4.6444,0;-4.366,2.6444,0;-3.366,3.6444,0;-.866,4.5104,0;1.4227,-3.0477,0;-4.366,3.6444,0;0,2.0104,0;-3.366,4.6444,0;-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;-.366,5.5104,0;-1.366,5.5104,0;-.866,6.0104,0;-5.366,3.1444,0;-5.366,4.1444,0;-5.866,3.6444,0;-4.866,4.6444,0;-3.866,4.6444,0;-4.366,5.1444,0;-3.866,2.6444,0;-4.866,2.6444,0;-4.366,2.1444,0;-3.366,3.1444,0;-.366,4.5104,0;-2.866,4.6444,0;-3.866,4.6444,0;1.8933,-4.284,0;-3.366,5.1444,0;
Duplicates	CHEMBL5189107_m2_s0_p7;CHEMBL5221814_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p7.sdf