CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193377_s0 (106723)

Formula C₁₇H₃₂O₄

MW 300.44

InChIKey RMCPRRDMUKXQID-CMLSCEPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 17

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 4.863

PSA 74.6

MR 87.3766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.28268

PM7_Total_Energy_ev -3704.071

PM7_Electronic_Energy_ev -24757.09475

PM7_Dipole_Debye 2.11328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.027

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 396.56

PM7_COSMO_Volue_cubic_ang 419.48

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 11.027

PM7_Energy_Gap_ev 11.802

PM7_Global_Hardness_ev 5.901

PM7_Global_Softness_ev 0.1694628029147602

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -1.47525

PM7_Electrophilicity_ev 2.2263917980003387

OPENEYE_Name (3~{R})-3-methylhexadecanedioic acid

SMILES C(=O)(CCCCCCCCCCCCC(C)CC(=O)O)O

Canonical_SMILES OC(=O)CCCCCCCCCCCC[C@H](CC(=O)O)C

InChI 1/C17H32O4/c1-15(14-17(20)21)12-10-8-6-4-2-3-5-7-9-11-13-16(18)19/h15H,2-14H2,1H3,(H,18,19)(H,20,21)/f/h18,20H

InChI_3D 1S/C17H32O4/c1-15(14-17(20)21)12-10-8-6-4-2-3-5-7-9-11-13-16(18)19/h15H,2-14H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1

AuxInfo 1/1/N:3,11,10,12,9,13,8,14,7,15,6,16,4,5,17,1,2,18,20,19,21/E:(18,19)(20,21)/F:3,11,10,12,9,13,8,14,7,15,6,16,4,5,17,1,2,20,18,21,19/rA:53cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s5s16;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s21;/rC:;-11.5263,2.0359,0;-9.2942,1.9019,0;-.5,-.866,0;-10.6603,1.5359,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-4.5981,-1.9641,0;-5.4641,-1.4641,0;-6.3301,-.9641,0;-7.1962,-.4641,0;-8.0622,.0359,0;-8.9282,.5359,0;-9.7942,1.0359,0;1,0,0;-12.3923,1.5359,0;-.5,.866,0;-11.5263,3.0359,0;-8.8612,1.6519,0;-9.7272,2.1519,0;-9.0442,2.3349,0;-.067,-1.116,0;-.933,-.616,0;-10.9103,1.1029,0;-10.4103,1.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-5.2141,-1.0311,0;-5.7141,-1.8971,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-7.8122,.4689,0;-8.3122,-.3971,0;-8.6782,.9689,0;-9.1782,.1029,0;-10.0442,.6029,0;-.25,1.299,0;-11.9593,3.2859,0;

Duplicates ChEBI193377_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193377_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193377_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193377_s0.sdf

Formula	C₁₇H₃₂O₄
MW	300.44
InChIKey	RMCPRRDMUKXQID-CMLSCEPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	17
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	4.863
PSA	74.6
MR	87.3766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.28268
PM7_Total_Energy_ev	-3704.071
PM7_Electronic_Energy_ev	-24757.09475
PM7_Dipole_Debye	2.11328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.027
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	396.56
PM7_COSMO_Volue_cubic_ang	419.48
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	11.027
PM7_Energy_Gap_ev	11.802
PM7_Global_Hardness_ev	5.901
PM7_Global_Softness_ev	0.1694628029147602
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-1.47525
PM7_Electrophilicity_ev	2.2263917980003387
OPENEYE_Name	(3~{R})-3-methylhexadecanedioic acid
SMILES	C(=O)(CCCCCCCCCCCCC(C)CC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCC[C@H](CC(=O)O)C
InChI	1/C17H32O4/c1-15(14-17(20)21)12-10-8-6-4-2-3-5-7-9-11-13-16(18)19/h15H,2-14H2,1H3,(H,18,19)(H,20,21)/f/h18,20H
InChI_3D	1S/C17H32O4/c1-15(14-17(20)21)12-10-8-6-4-2-3-5-7-9-11-13-16(18)19/h15H,2-14H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1
AuxInfo	1/1/N:3,11,10,12,9,13,8,14,7,15,6,16,4,5,17,1,2,18,20,19,21/E:(18,19)(20,21)/F:3,11,10,12,9,13,8,14,7,15,6,16,4,5,17,1,2,20,18,21,19/rA:53cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s5s16;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s21;/rC:;-11.5263,2.0359,0;-9.2942,1.9019,0;-.5,-.866,0;-10.6603,1.5359,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-4.5981,-1.9641,0;-5.4641,-1.4641,0;-6.3301,-.9641,0;-7.1962,-.4641,0;-8.0622,.0359,0;-8.9282,.5359,0;-9.7942,1.0359,0;1,0,0;-12.3923,1.5359,0;-.5,.866,0;-11.5263,3.0359,0;-8.8612,1.6519,0;-9.7272,2.1519,0;-9.0442,2.3349,0;-.067,-1.116,0;-.933,-.616,0;-10.9103,1.1029,0;-10.4103,1.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-5.2141,-1.0311,0;-5.7141,-1.8971,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-7.8122,.4689,0;-8.3122,-.3971,0;-8.6782,.9689,0;-9.1782,.1029,0;-10.0442,.6029,0;-.25,1.299,0;-11.9593,3.2859,0;
Duplicates	ChEBI193377_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193377_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193377_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193377_s0.sdf