CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189107_m2_s0_p0 (2531142)

Formula C₂₈H₃₆N₂O₇

MW 512.6

InChIKey FAPUKMWPTIJHOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 4.34

logP 3.9675

PSA 128.39

MR 140.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.8737

PM7_Total_Energy_ev -6365.34869

PM7_Electronic_Energy_ev -61951.95867

PM7_Dipole_Debye 4.11099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 513.59

PM7_COSMO_Volue_cubic_ang 632.59

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.4277721893491124

OPENEYE_Name [(1~{S})-1-[(2~{S})-2-amino-3,3-dimethyl-butanoyl]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)(C)C)N)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)N

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

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/t19-,23+/m0/s1

AuxInfo 1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7321,9.0104,0;-2.7321,8.0104,0;-.7321,8.0104,0;-1.7321,7.0104,0;-.866,4.5104,0;1.4227,-3.0477,0;-1.7321,8.0104,0;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;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-1.2321,9.0104,0;-2.2321,9.0104,0;-1.7321,9.5104,0;-2.7321,8.5104,0;-2.7321,7.5104,0;-3.2321,8.0104,0;-.7321,7.5104,0;-.7321,8.5104,0;-.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 CHEMBL5189107_m2_s0_p0;CHEMBL5221814_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p0.sdf

Formula	C₂₈H₃₆N₂O₇
MW	512.6
InChIKey	FAPUKMWPTIJHOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	4.34
logP	3.9675
PSA	128.39
MR	140.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.8737
PM7_Total_Energy_ev	-6365.34869
PM7_Electronic_Energy_ev	-61951.95867
PM7_Dipole_Debye	4.11099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	513.59
PM7_COSMO_Volue_cubic_ang	632.59
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.4277721893491124
OPENEYE_Name	[(1~{S})-1-[(2~{S})-2-amino-3,3-dimethyl-butanoyl]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)(C)C)N)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)N
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
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/t19-,23+/m0/s1
AuxInfo	1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7321,9.0104,0;-2.7321,8.0104,0;-.7321,8.0104,0;-1.7321,7.0104,0;-.866,4.5104,0;1.4227,-3.0477,0;-1.7321,8.0104,0;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;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-1.2321,9.0104,0;-2.2321,9.0104,0;-1.7321,9.5104,0;-2.7321,8.5104,0;-2.7321,7.5104,0;-3.2321,8.0104,0;-.7321,7.5104,0;-.7321,8.5104,0;-.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	CHEMBL5189107_m2_s0_p0;CHEMBL5221814_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189107_m2_s0_p0.sdf