CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189921_s0 (104036)

Formula C₁₈H₃₁NO₄

MW 325.45

InChIKey SJUZAQZEDDCWNC-YGZLFCMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 3.1263

PSA 86.63

MR 91.9873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.96515

PM7_Total_Energy_ev -3998.40282

PM7_Electronic_Energy_ev -32125.57182

PM7_Dipole_Debye 5.5708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev 0.584

PM7_COSMO_Area_square_ang 374.2

PM7_COSMO_Volue_cubic_ang 437.12

PM7_Electron_Affinity_ev -0.584

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 10.241

PM7_Global_Hardness_ev 5.1205

PM7_Global_Softness_ev 0.19529342837613514

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -1.280125

PM7_Electrophilicity_ev 2.0095529977541258

OPENEYE_Name (2~{S},3~{R})-2-[[2-[(1~{S},2~{R},3~{R})-3-hydroxy-2-[(~{E})-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methyl-pentanoic acid

SMILES C(=CCC)CC1C(CCC1O)CC(=O)NC(C(=O)O)C(C)CC

Canonical_SMILES CC/C=C/C[C@@H]1[C@@H](CC[C@H]1O)CC(=O)N[C@@H]([C@@H](CC)C)C(=O)O

InChI 1/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/f/h19,22H

InChI_3D 1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+/t12-,13+,14-,15-,17+/m1/s1

AuxInfo 1/1/N:10,11,12,14,16,2,1,13,5,6,15,18,7,8,9,3,17,4,19,23,20,21,22/E:(22,23)/F:10,11,12,14,16,2,1,13,5,6,15,18,7,8,9,3,17,4,19,23,20,22,21/rA:54cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s7;s6s8;;;;s1s8;s2s10;s3s7;s11;s4;s12s16s17;s3s17;d3;d4;s4;s9;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;/rC:-2.3452,3.5823,0;-3.3229,3.3722,0;1.3134,2.6829,0;1.9488,4.0483,0;;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-4.6644,4.8556,0;5.4109,2.0448,0;4.1807,3.9121,0;-1.6745,2.8406,0;-3.9937,4.1139,0;.8126,1.8174,0;4.5454,2.5457,0;2.8143,3.5475,0;3.6798,3.0466,0;2.3134,2.6819,0;.8143,3.5495,0;1.0823,3.5492,0;1.9498,5.0483,0;-2.9071,.2411,0;-2.1917,4.0581,0;-3.4764,2.8964,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.2935,5.191,0;-5.0352,4.5203,0;-4.9998,5.2265,0;5.6613,2.4776,0;5.1604,1.6121,0;5.8436,1.7944,0;3.7479,4.1625,0;4.6135,3.6617,0;4.4311,4.3449,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.6228,4.4493,0;-4.3645,3.7786,0;1.2453,1.567,0;.3798,2.0679,0;4.2949,2.113,0;4.7958,2.9785,0;3.0648,3.9802,0;3.4294,2.6138,0;2.563,2.2487,0;1.517,5.2988,0;-3.3114,.5353,0;

Duplicates ChEBI189921_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189921_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189921_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189921_s0.sdf

Formula	C₁₈H₃₁NO₄
MW	325.45
InChIKey	SJUZAQZEDDCWNC-YGZLFCMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	3.1263
PSA	86.63
MR	91.9873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.96515
PM7_Total_Energy_ev	-3998.40282
PM7_Electronic_Energy_ev	-32125.57182
PM7_Dipole_Debye	5.5708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	0.584
PM7_COSMO_Area_square_ang	374.2
PM7_COSMO_Volue_cubic_ang	437.12
PM7_Electron_Affinity_ev	-0.584
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	10.241
PM7_Global_Hardness_ev	5.1205
PM7_Global_Softness_ev	0.19529342837613514
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-1.280125
PM7_Electrophilicity_ev	2.0095529977541258
OPENEYE_Name	(2~{S},3~{R})-2-[[2-[(1~{S},2~{R},3~{R})-3-hydroxy-2-[(~{E})-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methyl-pentanoic acid
SMILES	C(=CCC)CC1C(CCC1O)CC(=O)NC(C(=O)O)C(C)CC
Canonical_SMILES	CC/C=C/C[C@@H]1[C@@H](CC[C@H]1O)CC(=O)N[C@@H]([C@@H](CC)C)C(=O)O
InChI	1/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+/t12-,13+,14-,15-,17+/m1/s1
AuxInfo	1/1/N:10,11,12,14,16,2,1,13,5,6,15,18,7,8,9,3,17,4,19,23,20,21,22/E:(22,23)/F:10,11,12,14,16,2,1,13,5,6,15,18,7,8,9,3,17,4,19,23,20,22,21/rA:54cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s7;s6s8;;;;s1s8;s2s10;s3s7;s11;s4;s12s16s17;s3s17;d3;d4;s4;s9;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;/rC:-2.3452,3.5823,0;-3.3229,3.3722,0;1.3134,2.6829,0;1.9488,4.0483,0;;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-4.6644,4.8556,0;5.4109,2.0448,0;4.1807,3.9121,0;-1.6745,2.8406,0;-3.9937,4.1139,0;.8126,1.8174,0;4.5454,2.5457,0;2.8143,3.5475,0;3.6798,3.0466,0;2.3134,2.6819,0;.8143,3.5495,0;1.0823,3.5492,0;1.9498,5.0483,0;-2.9071,.2411,0;-2.1917,4.0581,0;-3.4764,2.8964,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.2935,5.191,0;-5.0352,4.5203,0;-4.9998,5.2265,0;5.6613,2.4776,0;5.1604,1.6121,0;5.8436,1.7944,0;3.7479,4.1625,0;4.6135,3.6617,0;4.4311,4.3449,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.6228,4.4493,0;-4.3645,3.7786,0;1.2453,1.567,0;.3798,2.0679,0;4.2949,2.113,0;4.7958,2.9785,0;3.0648,3.9802,0;3.4294,2.6138,0;2.563,2.2487,0;1.517,5.2988,0;-3.3114,.5353,0;
Duplicates	ChEBI189921_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189921_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189921_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189921_s0.sdf