CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185642_s0_p7_t0 (100248)

Formula C₂₅H₃₇N₃O₅

MW 459.58

InChIKey YZJVWSKJHGEIBL-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 73

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 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 2.54

PSA 114.76

MR 135.11

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.78079

PM7_Total_Energy_ev -5605.64132

PM7_Electronic_Energy_ev -56004.84977

PM7_Dipole_Debye 3.92769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 445.06

PM7_COSMO_Volue_cubic_ang 562.62

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 8.842

PM7_Global_Hardness_ev 4.421

PM7_Global_Softness_ev 0.2261931689662972

PM7_Chemical_Potential_ev -5.491

PM7_Electronigativity_ev 5.491

PM7_Back_Donation_Energy_ev -1.10525

PM7_Electrophilicity_ev 3.409984279574757

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

SMILES c1ccc(cc1)CN2C(=O)C(N(C2=O)[NH2+]CC(C3CCCCC3)O)CCCCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCCCC[C@H]1N([NH2+]C[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/h26H

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)/p+1/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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s28;/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;-.8042,7.8281,0;-1.1457,6.8882,0;.1795,8.0081,0;-.4969,6.1204,0;.8283,7.2403,0;-.3065,.9519,0;.4934,6.2926,0;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;.4976,3.5426,0;.4961,4.5426,0;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;1.4961,4.5441,0;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;-.8064,8.3281,0;-1.2968,7.9137,0;-1.5791,7.1375,0;-1.4661,6.5044,0;.6114,8.26,0;.006,8.477,0;-.9295,5.8698,0;-.326,5.6505,0;1.2632,6.9935,0;1.1476,7.6251,0;-.5571,1.3846,0;.9863,6.2085,0;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;.9976,3.5434,0;-.0024,3.5418,0;-.0039,4.5418,0;.9992,2.5434,0;1.7455,4.9775,0;-.0008,2.5418,0;

Duplicates ChEBI185642_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p7_t0.sdf

Formula	C₂₅H₃₇N₃O₅
MW	459.58
InChIKey	YZJVWSKJHGEIBL-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	73
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	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	2.54
PSA	114.76
MR	135.11
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.78079
PM7_Total_Energy_ev	-5605.64132
PM7_Electronic_Energy_ev	-56004.84977
PM7_Dipole_Debye	3.92769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	445.06
PM7_COSMO_Volue_cubic_ang	562.62
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	8.842
PM7_Global_Hardness_ev	4.421
PM7_Global_Softness_ev	0.2261931689662972
PM7_Chemical_Potential_ev	-5.491
PM7_Electronigativity_ev	5.491
PM7_Back_Donation_Energy_ev	-1.10525
PM7_Electrophilicity_ev	3.409984279574757
OPENEYE_Name	7-[(4~{R})-1-benzyl-3-[[(2~{S})-2-cyclohexyl-2-hydroxy-ethyl]ammonio]-2,5-dioxo-imidazolidin-4-yl]heptanoate
SMILES	c1ccc(cc1)CN2C(=O)C(N(C2=O)[NH2+]CC(C3CCCCC3)O)CCCCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCCCC[C@H]1N([NH2+]C[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/h26H
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)/p+1/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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s28;/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;-.8042,7.8281,0;-1.1457,6.8882,0;.1795,8.0081,0;-.4969,6.1204,0;.8283,7.2403,0;-.3065,.9519,0;.4934,6.2926,0;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;.4976,3.5426,0;.4961,4.5426,0;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;1.4961,4.5441,0;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;-.8064,8.3281,0;-1.2968,7.9137,0;-1.5791,7.1375,0;-1.4661,6.5044,0;.6114,8.26,0;.006,8.477,0;-.9295,5.8698,0;-.326,5.6505,0;1.2632,6.9935,0;1.1476,7.6251,0;-.5571,1.3846,0;.9863,6.2085,0;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;.9976,3.5434,0;-.0024,3.5418,0;-.0039,4.5418,0;.9992,2.5434,0;1.7455,4.9775,0;-.0008,2.5418,0;
Duplicates	ChEBI185642_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p7_t0.sdf