CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185642_s0_p0_t1 (100247)

Formula C₂₅H₃₅N₃O₅

MW 457.57

InChIKey IQGCWGWYFUFAJY-PVRBBYHGNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 3.539

PSA 116.72

MR 129.784

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.82519

PM7_Total_Energy_ev -5580.67377

PM7_Electronic_Energy_ev -49991.12686

PM7_Dipole_Debye 37.34341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.8

PM7_LUMO_Energy_ev 4.012

PM7_COSMO_Area_square_ang 503.4

PM7_COSMO_Volue_cubic_ang 575.87

PM7_Electron_Affinity_ev -4.012

PM7_Ionization_Energy_ev 1.8

PM7_Energy_Gap_ev 5.812

PM7_Global_Hardness_ev 2.906

PM7_Global_Softness_ev 0.3441156228492774

PM7_Chemical_Potential_ev 1.106

PM7_Electronigativity_ev -1.106

PM7_Back_Donation_Energy_ev -0.7265

PM7_Electrophilicity_ev 0.21046730901582933

OPENEYE_Name 7-[1-benzyl-3-[[(2~{S})-2-cyclohexyl-2-hydroxy-ethyl]amino]-5-oxido-2-oxo-imidazol-4-yl]heptanoate

SMILES c1ccc(cc1)Cn2c(c(n(c2=O)NCC(C3CCCCC3)O)CCCCCCC(=O)[O-])[O-]

Canonical_SMILES OC(=O)CCCCCCc1c(O)n(c(=O)n1NC[C@H](C1CCCCC1)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/h3,5-6,11-12,20,22,26,29,32H,1-2,4,7-10,13-18H2,(H,30,31)/p-2/fC25H35N3O5/h32h/q-2

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/h3,5-6,11-12,20,22,26,29,32H,1-2,4,7-10,13-18H2,(H,30,31)/t22-/m1/s1

AuxInfo 1/1/N:22,23,1,11,2,3,12,13,20,21,4,5,14,15,18,19,24,17,6,16,7,25,10,8,9,28,27,26,33,30,32,29,31/E:(5,6)(7,8)(11,12)(13,14)(30,31)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s11;s11;s12;s13;s14s15;s6;s7;s10;s18;s19;s20;s21s22;;s16s24;s7s9;s8s9s17;s24s26;s8;s10;d9;d10;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s33;/rC:.4946,5.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;.4976,3.5426,0;;-.3065,.9519,0;1.3131,.9519,0;-4.122,-5.6577,0;6.9814,-1.5514,0;6.0824,-1.9895,0;7.0571,-.5542,0;5.2508,-1.4249,0;6.2255,.0105,0;5.3182,-.422,0;.4992,2.5426,0;-.5889,-.8082,0;-3.5332,-4.8494,0;-1.1777,-1.6165,0;-2.9443,-4.0412,0;-1.7666,-2.4247,0;-2.3554,-3.2329,0;2.5829,-.7063,0;3.5775,-.6029,0;1.0014,0,0;.5007,1.5426,0;1.5883,-.8097,0;-1.2577,1.2606,0;-3.7165,-6.5717,0;2.2646,1.2597,0;-5.1164,-5.5518,0;3.4742,.3917,0;.4938,6.053,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;7.4788,-1.5011,0;7.1181,-2.0323,0;6.3759,-2.3944,0;5.7343,-2.3485,0;7.2623,-.0983,0;7.5416,-.6776,0;5.047,-1.8814,0;4.7656,-1.3043,0;5.9345,.4171,0;6.5747,.3684,0;5.1828,.0594,0;.9992,2.5434,0;-.0008,2.5418,0;-.1847,-1.1027,0;-.993,-.5138,0;-3.9373,-4.555,0;-3.129,-5.1438,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-3.3484,-3.7468,0;-2.5402,-4.3356,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;2.5312,-.209,0;2.6346,-1.2036,0;3.6292,-1.1002,0;1.3844,-1.2662,0;3.879,.6852,0;

Duplicates ChEBI185642_s0_p0_t1;ChEBI185642_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t1.sdf

Formula	C₂₅H₃₅N₃O₅
MW	457.57
InChIKey	IQGCWGWYFUFAJY-PVRBBYHGNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	3.539
PSA	116.72
MR	129.784
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.82519
PM7_Total_Energy_ev	-5580.67377
PM7_Electronic_Energy_ev	-49991.12686
PM7_Dipole_Debye	37.34341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.8
PM7_LUMO_Energy_ev	4.012
PM7_COSMO_Area_square_ang	503.4
PM7_COSMO_Volue_cubic_ang	575.87
PM7_Electron_Affinity_ev	-4.012
PM7_Ionization_Energy_ev	1.8
PM7_Energy_Gap_ev	5.812
PM7_Global_Hardness_ev	2.906
PM7_Global_Softness_ev	0.3441156228492774
PM7_Chemical_Potential_ev	1.106
PM7_Electronigativity_ev	-1.106
PM7_Back_Donation_Energy_ev	-0.7265
PM7_Electrophilicity_ev	0.21046730901582933
OPENEYE_Name	7-[1-benzyl-3-[[(2~{S})-2-cyclohexyl-2-hydroxy-ethyl]amino]-5-oxido-2-oxo-imidazol-4-yl]heptanoate
SMILES	c1ccc(cc1)Cn2c(c(n(c2=O)NCC(C3CCCCC3)O)CCCCCCC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CCCCCCc1c(O)n(c(=O)n1NC[C@H](C1CCCCC1)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/h3,5-6,11-12,20,22,26,29,32H,1-2,4,7-10,13-18H2,(H,30,31)/p-2/fC25H35N3O5/h32h/q-2
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/h3,5-6,11-12,20,22,26,29,32H,1-2,4,7-10,13-18H2,(H,30,31)/t22-/m1/s1
AuxInfo	1/1/N:22,23,1,11,2,3,12,13,20,21,4,5,14,15,18,19,24,17,6,16,7,25,10,8,9,28,27,26,33,30,32,29,31/E:(5,6)(7,8)(11,12)(13,14)(30,31)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s11;s11;s12;s13;s14s15;s6;s7;s10;s18;s19;s20;s21s22;;s16s24;s7s9;s8s9s17;s24s26;s8;s10;d9;d10;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s33;/rC:.4946,5.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;.4976,3.5426,0;;-.3065,.9519,0;1.3131,.9519,0;-4.122,-5.6577,0;6.9814,-1.5514,0;6.0824,-1.9895,0;7.0571,-.5542,0;5.2508,-1.4249,0;6.2255,.0105,0;5.3182,-.422,0;.4992,2.5426,0;-.5889,-.8082,0;-3.5332,-4.8494,0;-1.1777,-1.6165,0;-2.9443,-4.0412,0;-1.7666,-2.4247,0;-2.3554,-3.2329,0;2.5829,-.7063,0;3.5775,-.6029,0;1.0014,0,0;.5007,1.5426,0;1.5883,-.8097,0;-1.2577,1.2606,0;-3.7165,-6.5717,0;2.2646,1.2597,0;-5.1164,-5.5518,0;3.4742,.3917,0;.4938,6.053,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;7.4788,-1.5011,0;7.1181,-2.0323,0;6.3759,-2.3944,0;5.7343,-2.3485,0;7.2623,-.0983,0;7.5416,-.6776,0;5.047,-1.8814,0;4.7656,-1.3043,0;5.9345,.4171,0;6.5747,.3684,0;5.1828,.0594,0;.9992,2.5434,0;-.0008,2.5418,0;-.1847,-1.1027,0;-.993,-.5138,0;-3.9373,-4.555,0;-3.129,-5.1438,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-3.3484,-3.7468,0;-2.5402,-4.3356,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;2.5312,-.209,0;2.6346,-1.2036,0;3.6292,-1.1002,0;1.3844,-1.2662,0;3.879,.6852,0;
Duplicates	ChEBI185642_s0_p0_t1;ChEBI185642_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185642_s0_p0_t1.sdf