CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196590_m2_s0_p7 (2539395)

Formula C₂₄H₂₉N₂O₇

MW 457.5

InChIKey KOXVIWAXOFAKNB-NFHIGUJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

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 2.5

logP 1.1357

PSA 130.01

MR 122.723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.04089

PM7_Total_Energy_ev -5772.60043

PM7_Electronic_Energy_ev -51789.97235

PM7_Dipole_Debye 25.20689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.09

PM7_LUMO_Energy_ev -4.156

PM7_COSMO_Area_square_ang 452.31

PM7_COSMO_Volue_cubic_ang 543.12

PM7_Electron_Affinity_ev 4.156

PM7_Ionization_Energy_ev 11.09

PM7_Energy_Gap_ev 6.934

PM7_Global_Hardness_ev 3.467

PM7_Global_Softness_ev 0.2884338044418806

PM7_Chemical_Potential_ev -7.623

PM7_Electronigativity_ev 7.623

PM7_Back_Donation_Energy_ev -0.86675

PM7_Electrophilicity_ev 8.380462792039227

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

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

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

InChI 1/C24H28N2O7/c1-17(31-21(27)16-25)32-23(29)26-14-12-20(13-15-26)33-22(28)24(30,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,30H,12-16,25H2,1H3/p+1/fC24H29N2O7/h25H/q+1

InChI_3D 1S/C24H28N2O7/c1-17(31-21(27)16-25)32-23(29)26-14-12-20(13-15-26)33-22(28)24(30,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,30H,12-16,25H2,1H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,16,17,18,19,22,23,11,12,20,13,14,15,24,26,25,27,28,29,30,32,33,31/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s17;s16s17;;s13;s21;s11s12s14;s15s18s19;s22;d13;d14;d15;s24;s14s20;s13s23;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s26;s26;s30;s26;/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;;-1.866,4.5104,0;-1.7321,7.0104,0;-.866,4.5104,0;1.4227,-3.0477,0;0,2.0104,0;-1.7321,8.0104,0;-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;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-.366,4.5104,0;-2.2321,8.0104,0;-1.2321,8.0104,0;1.8933,-4.284,0;-1.7321,8.5104,0;

Duplicates CHEMBL5196590_m2_s0_p7;CHEMBL5222194_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196590_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196590_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196590_m2_s0_p7.sdf

Formula	C₂₄H₂₉N₂O₇
MW	457.5
InChIKey	KOXVIWAXOFAKNB-NFHIGUJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
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	2.5
logP	1.1357
PSA	130.01
MR	122.723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.04089
PM7_Total_Energy_ev	-5772.60043
PM7_Electronic_Energy_ev	-51789.97235
PM7_Dipole_Debye	25.20689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.09
PM7_LUMO_Energy_ev	-4.156
PM7_COSMO_Area_square_ang	452.31
PM7_COSMO_Volue_cubic_ang	543.12
PM7_Electron_Affinity_ev	4.156
PM7_Ionization_Energy_ev	11.09
PM7_Energy_Gap_ev	6.934
PM7_Global_Hardness_ev	3.467
PM7_Global_Softness_ev	0.2884338044418806
PM7_Chemical_Potential_ev	-7.623
PM7_Electronigativity_ev	7.623
PM7_Back_Donation_Energy_ev	-0.86675
PM7_Electrophilicity_ev	8.380462792039227
OPENEYE_Name	[2-[(1~{S})-1-[4-(2-hydroxy-2,2-diphenyl-acetyl)oxypiperidine-1-carbonyl]oxyethoxy]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C(=O)OC(C)OC(=O)C[NH3+])O
Canonical_SMILES	[NH3+]CC(=O)O[C@@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C
InChI	1/C24H28N2O7/c1-17(31-21(27)16-25)32-23(29)26-14-12-20(13-15-26)33-22(28)24(30,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,30H,12-16,25H2,1H3/p+1/fC24H29N2O7/h25H/q+1
InChI_3D	1S/C24H28N2O7/c1-17(31-21(27)16-25)32-23(29)26-14-12-20(13-15-26)33-22(28)24(30,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,30H,12-16,25H2,1H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,16,17,18,19,22,23,11,12,20,13,14,15,24,26,25,27,28,29,30,32,33,31/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s17;s16s17;;s13;s21;s11s12s14;s15s18s19;s22;d13;d14;d15;s24;s14s20;s13s23;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s26;s26;s30;s26;/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;;-1.866,4.5104,0;-1.7321,7.0104,0;-.866,4.5104,0;1.4227,-3.0477,0;0,2.0104,0;-1.7321,8.0104,0;-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;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-.366,4.5104,0;-2.2321,8.0104,0;-1.2321,8.0104,0;1.8933,-4.284,0;-1.7321,8.5104,0;
Duplicates	CHEMBL5196590_m2_s0_p7;CHEMBL5222194_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196590_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196590_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196590_m2_s0_p7.sdf