CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186972_s0_t0 (101437)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey AVUCHZPQKYTWLG-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 5.4898

PSA 77.76

MR 90.9674

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.67932

PM7_Total_Energy_ev -3825.73595

PM7_Electronic_Energy_ev -26324.68908

PM7_Dipole_Debye 2.49411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 400.84

PM7_COSMO_Volue_cubic_ang 425.06

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 9.323

PM7_Global_Hardness_ev 4.6615

PM7_Global_Softness_ev 0.21452322213879652

PM7_Chemical_Potential_ev -3.8495

PM7_Electronigativity_ev 3.8495

PM7_Back_Donation_Energy_ev -1.165375

PM7_Electrophilicity_ev 1.5894722996889414

OPENEYE_Name 13-[(1~{R})-2,3-dihydroxycyclopent-2-en-1-yl]tridecanoic acid

SMILES C1(=C(C(CC1)CCCCCCCCCCCCC(=O)O)O)O

Canonical_SMILES OC(=O)CCCCCCCCCCCC[C@@H]1CCC(=C1O)O

InChI 1/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15,19,22H,1-14H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15,19,22H,1-14H2,(H,20,21)/t15-/m1/s1

AuxInfo 1/1/N:18,17,16,15,14,13,12,11,10,9,8,7,5,4,6,1,3,2,20,19,22,21/E:(20,21)/F:18,17,16,15,14,13,12,11,10,9,8,7,5,4,6,1,3,2,20,22,19,21/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d3;s1;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;-1.0014,0,0;-13.8727,-4.6328,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-12.9589,-4.2267,0;-2.9071,.2411,0;-12.0451,-3.8205,0;-3.8209,-.165,0;-11.1313,-3.4143,0;-4.7347,-.5712,0;-10.2175,-3.0082,0;-5.6485,-.9774,0;-9.3037,-2.602,0;-6.5623,-1.3835,0;-8.3899,-2.1959,0;-7.4761,-1.7897,0;-14.6813,-4.0445,0;.5869,-.8097,0;-1.5903,-.8082,0;-13.9778,-5.6273,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-13.1619,-3.7698,0;-12.7558,-4.6836,0;-2.704,-.2158,0;-3.1101,.698,0;-12.2481,-3.3636,0;-11.842,-4.2774,0;-3.6178,-.6219,0;-4.0239,.2919,0;-11.3343,-2.9574,0;-10.9282,-3.8713,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-10.4205,-2.5513,0;-10.0144,-3.4651,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-9.5067,-2.1451,0;-9.1006,-3.0589,0;-6.3592,-1.8404,0;-6.7653,-.9266,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;1.0842,-.758,0;-1.3875,-1.2653,0;-14.4347,-5.8304,0;

Duplicates ChEBI186972_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t0.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	AVUCHZPQKYTWLG-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	5.4898
PSA	77.76
MR	90.9674
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.67932
PM7_Total_Energy_ev	-3825.73595
PM7_Electronic_Energy_ev	-26324.68908
PM7_Dipole_Debye	2.49411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	400.84
PM7_COSMO_Volue_cubic_ang	425.06
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	9.323
PM7_Global_Hardness_ev	4.6615
PM7_Global_Softness_ev	0.21452322213879652
PM7_Chemical_Potential_ev	-3.8495
PM7_Electronigativity_ev	3.8495
PM7_Back_Donation_Energy_ev	-1.165375
PM7_Electrophilicity_ev	1.5894722996889414
OPENEYE_Name	13-[(1~{R})-2,3-dihydroxycyclopent-2-en-1-yl]tridecanoic acid
SMILES	C1(=C(C(CC1)CCCCCCCCCCCCC(=O)O)O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCC[C@@H]1CCC(=C1O)O
InChI	1/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15,19,22H,1-14H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15,19,22H,1-14H2,(H,20,21)/t15-/m1/s1
AuxInfo	1/1/N:18,17,16,15,14,13,12,11,10,9,8,7,5,4,6,1,3,2,20,19,22,21/E:(20,21)/F:18,17,16,15,14,13,12,11,10,9,8,7,5,4,6,1,3,2,20,22,19,21/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d3;s1;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;-1.0014,0,0;-13.8727,-4.6328,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-12.9589,-4.2267,0;-2.9071,.2411,0;-12.0451,-3.8205,0;-3.8209,-.165,0;-11.1313,-3.4143,0;-4.7347,-.5712,0;-10.2175,-3.0082,0;-5.6485,-.9774,0;-9.3037,-2.602,0;-6.5623,-1.3835,0;-8.3899,-2.1959,0;-7.4761,-1.7897,0;-14.6813,-4.0445,0;.5869,-.8097,0;-1.5903,-.8082,0;-13.9778,-5.6273,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-13.1619,-3.7698,0;-12.7558,-4.6836,0;-2.704,-.2158,0;-3.1101,.698,0;-12.2481,-3.3636,0;-11.842,-4.2774,0;-3.6178,-.6219,0;-4.0239,.2919,0;-11.3343,-2.9574,0;-10.9282,-3.8713,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-10.4205,-2.5513,0;-10.0144,-3.4651,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-9.5067,-2.1451,0;-9.1006,-3.0589,0;-6.3592,-1.8404,0;-6.7653,-.9266,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;1.0842,-.758,0;-1.3875,-1.2653,0;-14.4347,-5.8304,0;
Duplicates	ChEBI186972_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t0.sdf