CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183055 (97935)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey QBBNHKUKSQCQFE-PKSOQXRJNA-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 16

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 5.5777

PSA 37.3

MR 95.5998

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.01326

PM7_Total_Energy_ev -3478.34424

PM7_Electronic_Energy_ev -24317.43758

PM7_Dipole_Debye 1.15616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 420.73

PM7_COSMO_Volue_cubic_ang 445.06

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.917

PM7_Global_Hardness_ev 4.9585

PM7_Global_Softness_ev 0.20167389331451044

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.239625

PM7_Electrophilicity_ev 2.2384019612786124

OPENEYE_Name (1~{R},2~{S})-2-[(~{Z})-hexadec-13-en-15-ynyl]cyclopropanecarboxylic acid

SMILES C#CC=CCCCCCCCCCCCCC1CC1C(=O)O

Canonical_SMILES C#C/C=CCCCCCCCCCCCC[C@H]1C[C@H]1C(=O)O

InChI 1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(18)20(21)22/h1,3-4,18-19H,5-17H2,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(18)20(21)22/h1,3-4,18-19H,5-17H2,(H,21,22)/b4-3-/t18-,19+/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,11,13,15,17,19,20,18,16,14,12,10,6,8,7,5,21,22/E:(21,22)/F:1,2,3,4,9,11,13,15,17,19,20,18,16,14,12,10,6,8,7,5,22,21/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s2;w3;;;s5s6;s6s7;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d5;s5;s1;s3;s4;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-12.5084,10.6454,0;-11.7422,10.0029,0;-10.9759,9.3604,0;-10.0363,9.7027,0;1.9399,.3413,0;;1,0,0;.5,.8682,0;-9.27,9.0602,0;-.841,1.9926,0;-8.5038,8.4177,0;-1.6073,2.6351,0;-7.7375,7.7752,0;-2.3735,3.2776,0;-6.9712,7.1327,0;-3.1398,3.9201,0;-6.2049,6.4902,0;-3.9061,4.5626,0;-5.4386,5.8477,0;-4.6724,5.2051,0;2.7055,-.302,0;2.1143,1.326,0;-12.8916,10.9666,0;-11.0625,8.8679,0;-9.9497,10.1952,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-8.9488,9.4434,0;-9.5913,8.6771,0;-1.1622,1.6095,0;-.5197,2.3757,0;-8.1825,8.8008,0;-8.825,8.0346,0;-1.9285,2.252,0;-1.286,3.0182,0;-7.4162,8.1583,0;-8.0587,7.3921,0;-2.6948,2.8945,0;-2.0523,3.6608,0;-6.6499,7.5158,0;-7.2925,6.7495,0;-3.4611,3.537,0;-2.8186,4.3033,0;-5.8837,6.8733,0;-6.5262,6.107,0;-4.2273,4.1795,0;-3.5848,4.9458,0;-5.1174,6.2308,0;-5.7599,5.4645,0;-4.9936,4.822,0;-4.3511,5.5883,0;2.5843,1.4967,0;

Duplicates ChEBI183055

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183055.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	QBBNHKUKSQCQFE-PKSOQXRJNA-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	16
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	5.5777
PSA	37.3
MR	95.5998
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.01326
PM7_Total_Energy_ev	-3478.34424
PM7_Electronic_Energy_ev	-24317.43758
PM7_Dipole_Debye	1.15616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	420.73
PM7_COSMO_Volue_cubic_ang	445.06
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.917
PM7_Global_Hardness_ev	4.9585
PM7_Global_Softness_ev	0.20167389331451044
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.239625
PM7_Electrophilicity_ev	2.2384019612786124
OPENEYE_Name	(1~{R},2~{S})-2-[(~{Z})-hexadec-13-en-15-ynyl]cyclopropanecarboxylic acid
SMILES	C#CC=CCCCCCCCCCCCCC1CC1C(=O)O
Canonical_SMILES	C#C/C=CCCCCCCCCCCCC[C@H]1C[C@H]1C(=O)O
InChI	1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(18)20(21)22/h1,3-4,18-19H,5-17H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(18)20(21)22/h1,3-4,18-19H,5-17H2,(H,21,22)/b4-3-/t18-,19+/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,11,13,15,17,19,20,18,16,14,12,10,6,8,7,5,21,22/E:(21,22)/F:1,2,3,4,9,11,13,15,17,19,20,18,16,14,12,10,6,8,7,5,22,21/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s2;w3;;;s5s6;s6s7;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d5;s5;s1;s3;s4;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-12.5084,10.6454,0;-11.7422,10.0029,0;-10.9759,9.3604,0;-10.0363,9.7027,0;1.9399,.3413,0;;1,0,0;.5,.8682,0;-9.27,9.0602,0;-.841,1.9926,0;-8.5038,8.4177,0;-1.6073,2.6351,0;-7.7375,7.7752,0;-2.3735,3.2776,0;-6.9712,7.1327,0;-3.1398,3.9201,0;-6.2049,6.4902,0;-3.9061,4.5626,0;-5.4386,5.8477,0;-4.6724,5.2051,0;2.7055,-.302,0;2.1143,1.326,0;-12.8916,10.9666,0;-11.0625,8.8679,0;-9.9497,10.1952,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-8.9488,9.4434,0;-9.5913,8.6771,0;-1.1622,1.6095,0;-.5197,2.3757,0;-8.1825,8.8008,0;-8.825,8.0346,0;-1.9285,2.252,0;-1.286,3.0182,0;-7.4162,8.1583,0;-8.0587,7.3921,0;-2.6948,2.8945,0;-2.0523,3.6608,0;-6.6499,7.5158,0;-7.2925,6.7495,0;-3.4611,3.537,0;-2.8186,4.3033,0;-5.8837,6.8733,0;-6.5262,6.107,0;-4.2273,4.1795,0;-3.5848,4.9458,0;-5.1174,6.2308,0;-5.7599,5.4645,0;-4.9936,4.822,0;-4.3511,5.5883,0;2.5843,1.4967,0;
Duplicates	ChEBI183055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183055.sdf