CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185642_s0_p0_t0 (100246)

Formula C₂₅H₃₇N₃O₅

MW 459.58

InChIKey YZJVWSKJHGEIBL-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.9571

PSA 110.18

MR 133.852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.99069

PM7_Total_Energy_ev -5606.46701

PM7_Electronic_Energy_ev -52128.65235

PM7_Dipole_Debye 2.141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 484.39

PM7_COSMO_Volue_cubic_ang 583.27

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 9.548

PM7_Global_Hardness_ev 4.774

PM7_Global_Softness_ev 0.20946795140343527

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.1935

PM7_Electrophilicity_ev 2.6351336405529953

OPENEYE_Name 7-[(4~{R})-1-benzyl-3-[[(2~{S})-2-cyclohexyl-2-hydroxy-ethyl]amino]-2,5-dioxo-imidazolidin-4-yl]heptanoic acid

SMILES c1ccc(cc1)CN2C(=O)C(N(C2=O)NCC(C3CCCCC3)O)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCC[C@H]1N(NC[C@H](C2CCCCC2)O)C(=O)N(C1=O)Cc1ccccc1

InChI 1/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)/f/h30H

InChI_3D 1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)/t21-,22-/m1/s1

AuxInfo 1/1/N:23,22,1,10,2,3,11,12,21,20,4,5,13,14,19,18,24,17,6,16,15,25,9,7,8,28,26,27,33,31,32,29,30/E:(5,6)(7,8)(11,12)(13,14)(30,31)/F:23,22,1,10,2,3,11,12,21,20,4,5,13,14,19,18,24,17,6,16,15,25,9,7,8,28,26,27,33,32,31,29,30/E:(5,6)(7,8)(11,12)(13,14)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;s7;s13s14;s6;s9;s15;s18;s19;s20;s21s22;;s16s24;s7s8s17;s8s15;s24s27;d7;d8;d9;s9;s25;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s32;s33;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;2.1751,-1.6194,0;;1.3131,.9519,0;-7.3885,-2.1959,0;4.4249,6.3141,0;3.4402,6.1399,0;5.0726,5.5522,0;3.0997,5.1941,0;4.7321,4.6064,0;-.3065,.9519,0;3.7439,4.4226,0;1.5883,-.8097,0;-6.4747,-1.7897,0;-1.9057,.2411,0;-5.5609,-1.3835,0;-2.8195,-.165,0;-4.6471,-.9774,0;-3.7333,-.5712,0;1.3644,3.0439,0;2.2297,3.5452,0;1.0014,0,0;.5007,1.5426,0;.4992,2.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-8.1971,-1.6076,0;-7.4936,-3.1903,0;2.731,2.68,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;4.8568,6.566,0;4.2527,6.7835,0;3.4394,6.6399,0;2.9475,6.2255,0;5.5067,5.3041,0;5.3919,5.9369,0;2.6663,5.4434,0;2.7781,4.8112,0;4.7358,4.1064,0;5.225,4.5223,0;-.5571,1.3846,0;3.9175,3.9537,0;1.1834,-1.1031,0;1.9931,-.5163,0;-6.6777,-1.3328,0;-6.2716,-2.2466,0;-1.7026,-.2158,0;-2.1087,.698,0;-5.7639,-.9266,0;-5.3578,-1.8404,0;-2.6164,-.6219,0;-3.0225,.2919,0;-4.8501,-.5205,0;-4.444,-1.4343,0;-3.5302,-1.0281,0;-3.9363,-.1143,0;1.6151,2.6113,0;1.1138,3.4766,0;1.979,3.9779,0;.0658,2.7919,0;-7.9505,-3.3934,0;3.231,2.6807,0;

Duplicates ChEBI185642_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t0.sdf

Formula	C₂₅H₃₇N₃O₅
MW	459.58
InChIKey	YZJVWSKJHGEIBL-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.9571
PSA	110.18
MR	133.852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.99069
PM7_Total_Energy_ev	-5606.46701
PM7_Electronic_Energy_ev	-52128.65235
PM7_Dipole_Debye	2.141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	484.39
PM7_COSMO_Volue_cubic_ang	583.27
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	9.548
PM7_Global_Hardness_ev	4.774
PM7_Global_Softness_ev	0.20946795140343527
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.1935
PM7_Electrophilicity_ev	2.6351336405529953
OPENEYE_Name	7-[(4~{R})-1-benzyl-3-[[(2~{S})-2-cyclohexyl-2-hydroxy-ethyl]amino]-2,5-dioxo-imidazolidin-4-yl]heptanoic acid
SMILES	c1ccc(cc1)CN2C(=O)C(N(C2=O)NCC(C3CCCCC3)O)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCC[C@H]1N(NC[C@H](C2CCCCC2)O)C(=O)N(C1=O)Cc1ccccc1
InChI	1/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)/f/h30H
InChI_3D	1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)/t21-,22-/m1/s1
AuxInfo	1/1/N:23,22,1,10,2,3,11,12,21,20,4,5,13,14,19,18,24,17,6,16,15,25,9,7,8,28,26,27,33,31,32,29,30/E:(5,6)(7,8)(11,12)(13,14)(30,31)/F:23,22,1,10,2,3,11,12,21,20,4,5,13,14,19,18,24,17,6,16,15,25,9,7,8,28,26,27,33,32,31,29,30/E:(5,6)(7,8)(11,12)(13,14)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;s7;s13s14;s6;s9;s15;s18;s19;s20;s21s22;;s16s24;s7s8s17;s8s15;s24s27;d7;d8;d9;s9;s25;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s32;s33;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;2.1751,-1.6194,0;;1.3131,.9519,0;-7.3885,-2.1959,0;4.4249,6.3141,0;3.4402,6.1399,0;5.0726,5.5522,0;3.0997,5.1941,0;4.7321,4.6064,0;-.3065,.9519,0;3.7439,4.4226,0;1.5883,-.8097,0;-6.4747,-1.7897,0;-1.9057,.2411,0;-5.5609,-1.3835,0;-2.8195,-.165,0;-4.6471,-.9774,0;-3.7333,-.5712,0;1.3644,3.0439,0;2.2297,3.5452,0;1.0014,0,0;.5007,1.5426,0;.4992,2.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-8.1971,-1.6076,0;-7.4936,-3.1903,0;2.731,2.68,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;4.8568,6.566,0;4.2527,6.7835,0;3.4394,6.6399,0;2.9475,6.2255,0;5.5067,5.3041,0;5.3919,5.9369,0;2.6663,5.4434,0;2.7781,4.8112,0;4.7358,4.1064,0;5.225,4.5223,0;-.5571,1.3846,0;3.9175,3.9537,0;1.1834,-1.1031,0;1.9931,-.5163,0;-6.6777,-1.3328,0;-6.2716,-2.2466,0;-1.7026,-.2158,0;-2.1087,.698,0;-5.7639,-.9266,0;-5.3578,-1.8404,0;-2.6164,-.6219,0;-3.0225,.2919,0;-4.8501,-.5205,0;-4.444,-1.4343,0;-3.5302,-1.0281,0;-3.9363,-.1143,0;1.6151,2.6113,0;1.1138,3.4766,0;1.979,3.9779,0;.0658,2.7919,0;-7.9505,-3.3934,0;3.231,2.6807,0;
Duplicates	ChEBI185642_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t0.sdf