CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177737_s0_p7 (93998)

Formula C₂₄H₂₈N₄O₆

MW 468.51

InChIKey FPKOGTAFKSLZLD-CFFBOFBGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 2.4526

PSA 168.21

MR 129.192

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.59365

PM7_Total_Energy_ev -5841.56265

PM7_Electronic_Energy_ev -54722.35572

PM7_Dipole_Debye 8.96846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 421.65

PM7_COSMO_Volue_cubic_ang 553.08

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.178

PM7_Global_Hardness_ev 3.589

PM7_Global_Softness_ev 0.27862914460852606

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -0.89725

PM7_Electrophilicity_ev 3.7873775424909444

OPENEYE_Name 2-[[1-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-piperidyl]oxy]acetate

SMILES c1cc(ccc1C(=[NH2+])N)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)[O-])Cc3ccc(cc3)O

Canonical_SMILES OC(=O)CO[C@@H]1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=[NH2])N)Cc1ccc(cc1)O

InChI 1/C24H28N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14H2,(H3,25,26)(H,27,32)(H,30,31)/f/h27H,25-26H2

InChI_3D 1S/C24H29N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14,25-26H2,(H,27,32)(H,30,31)/t20-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,17,18,19,20,22,23,11,9,10,12,21,24,16,13,14,15,25,27,28,26,32,31,33,29,30,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)(30,31)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;s17;s18;s17s18;s11;s16;s15s22;d13;s15s19s20;s13;s14s24;d14;d15;d16;s12;s16;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;s32;s25;/rC:-1.1391,6.9864,0;-2.6417,6.1189,0;-.6365,6.1159,0;-2.1391,5.2484,0;2.5952,5.5104,0;3.4627,4.0079,0;3.4657,6.013,0;4.3332,4.5105,0;-2.1392,6.9835,0;-1.134,5.2425,0;2.5981,4.5104,0;4.3391,5.5156,0;-2.6392,7.8495,0;-.634,4.3764,0;0,3.0104,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,4.0104,0;1.7656,-2.1083,0;.866,3.5104,0;-2.1392,8.7156,0;0,2.0104,0;-3.6392,7.8495,0;.366,4.3764,0;-1.134,3.5104,0;-.866,3.5104,0;2.0647,-3.8144,0;5.2052,6.0156,0;3.3926,-2.7023,0;1.1236,-1.3417,0;-.8898,7.4198,0;-3.1417,6.1196,0;-.1366,6.1174,0;-2.3904,4.8161,0;2.1618,5.7598,0;3.4619,3.5079,0;3.4642,6.513,0;4.7655,4.2592,0;-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;1.9821,3.5774,0;1.4821,4.4434,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.116,3.0774,0;-2.3892,9.1486,0;-3.8892,7.4165,0;-3.8892,8.2825,0;.616,4.8094,0;5.2052,6.5156,0;-1.6392,8.7156,0;

Duplicates ChEBI177737_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177737_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177737_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177737_s0_p7.sdf

Formula	C₂₄H₂₈N₄O₆
MW	468.51
InChIKey	FPKOGTAFKSLZLD-CFFBOFBGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	2.4526
PSA	168.21
MR	129.192
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.59365
PM7_Total_Energy_ev	-5841.56265
PM7_Electronic_Energy_ev	-54722.35572
PM7_Dipole_Debye	8.96846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	421.65
PM7_COSMO_Volue_cubic_ang	553.08
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.178
PM7_Global_Hardness_ev	3.589
PM7_Global_Softness_ev	0.27862914460852606
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-0.89725
PM7_Electrophilicity_ev	3.7873775424909444
OPENEYE_Name	2-[[1-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-piperidyl]oxy]acetate
SMILES	c1cc(ccc1C(=[NH2+])N)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)[O-])Cc3ccc(cc3)O
Canonical_SMILES	OC(=O)CO[C@@H]1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=[NH2])N)Cc1ccc(cc1)O
InChI	1/C24H28N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14H2,(H3,25,26)(H,27,32)(H,30,31)/f/h27H,25-26H2
InChI_3D	1S/C24H29N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14,25-26H2,(H,27,32)(H,30,31)/t20-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,17,18,19,20,22,23,11,9,10,12,21,24,16,13,14,15,25,27,28,26,32,31,33,29,30,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)(30,31)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;s17;s18;s17s18;s11;s16;s15s22;d13;s15s19s20;s13;s14s24;d14;d15;d16;s12;s16;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;s32;s25;/rC:-1.1391,6.9864,0;-2.6417,6.1189,0;-.6365,6.1159,0;-2.1391,5.2484,0;2.5952,5.5104,0;3.4627,4.0079,0;3.4657,6.013,0;4.3332,4.5105,0;-2.1392,6.9835,0;-1.134,5.2425,0;2.5981,4.5104,0;4.3391,5.5156,0;-2.6392,7.8495,0;-.634,4.3764,0;0,3.0104,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,4.0104,0;1.7656,-2.1083,0;.866,3.5104,0;-2.1392,8.7156,0;0,2.0104,0;-3.6392,7.8495,0;.366,4.3764,0;-1.134,3.5104,0;-.866,3.5104,0;2.0647,-3.8144,0;5.2052,6.0156,0;3.3926,-2.7023,0;1.1236,-1.3417,0;-.8898,7.4198,0;-3.1417,6.1196,0;-.1366,6.1174,0;-2.3904,4.8161,0;2.1618,5.7598,0;3.4619,3.5079,0;3.4642,6.513,0;4.7655,4.2592,0;-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;1.9821,3.5774,0;1.4821,4.4434,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.116,3.0774,0;-2.3892,9.1486,0;-3.8892,7.4165,0;-3.8892,8.2825,0;.616,4.8094,0;5.2052,6.5156,0;-1.6392,8.7156,0;
Duplicates	ChEBI177737_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177737_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177737_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177737_s0_p7.sdf