CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192121 (105782)

Formula C₂₁H₃₈O

MW 306.53

InChIKey ZDPKHSYNGVAHHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.92

logP 7.6935

PSA 13.14

MR 100.586

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.13901

PM7_Total_Energy_ev -3388.93329

PM7_Electronic_Energy_ev -25162.11189

PM7_Dipole_Debye 0.80911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev 0.655

PM7_COSMO_Area_square_ang 436.7

PM7_COSMO_Volue_cubic_ang 458.67

PM7_Electron_Affinity_ev -0.655

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -4.1845

PM7_Electronigativity_ev 4.1845

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 1.809075343527224

OPENEYE_Name 2-heptadecylfuran

SMILES c1cc(oc1)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCc1ccco1

InChI 1/C21H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,19-20H,2-16,18H2,1H3

InChI_3D 1S/C21H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,19-20H,2-16,18H2,1H3

AuxInfo 1/0/N:5,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,1,6,2,3,4,22/rA:60nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s3s4;s1;s2;s3;s5;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.399,15.8395,0;2.2648,1.2595,0;-1.0913,14.888,0;3.2163,1.5672,0;-.7836,13.9365,0;2.9086,2.5187,0;-.4759,12.985,0;2.6009,3.4701,0;-.1682,12.0335,0;2.2932,4.4216,0;.1394,11.0821,0;1.9855,5.3731,0;.4471,10.1306,0;1.6779,6.3246,0;.7548,9.1791,0;1.3702,7.2761,0;1.0625,8.2276,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;-1.8747,15.6857,0;-.9232,15.9933,0;-1.5528,16.3152,0;2.1109,1.7352,0;2.4186,.7837,0;-.6155,15.0418,0;-1.567,14.7342,0;3.3701,1.0914,0;3.692,1.721,0;-.3079,14.0904,0;-1.2593,13.7827,0;2.4328,2.3648,0;3.3843,2.6725,0;-.0002,13.1389,0;-.9517,12.8312,0;2.1252,3.3163,0;3.0767,3.624,0;.3075,12.1874,0;-.644,11.8797,0;1.8175,4.2678,0;2.769,4.5755,0;.6152,11.2359,0;-.3363,10.9282,0;1.5098,5.2193,0;2.4613,5.527,0;.9229,10.2844,0;-.0286,9.9767,0;1.2021,6.1708,0;2.1536,6.4785,0;1.2306,9.3329,0;.2791,9.0252,0;.8944,7.1223,0;1.8459,7.4299,0;1.5382,8.3814,0;.5868,8.0737,0;

Duplicates ChEBI192121

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192121.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192121.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192121.sdf

Formula	C₂₁H₃₈O
MW	306.53
InChIKey	ZDPKHSYNGVAHHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.92
logP	7.6935
PSA	13.14
MR	100.586
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.13901
PM7_Total_Energy_ev	-3388.93329
PM7_Electronic_Energy_ev	-25162.11189
PM7_Dipole_Debye	0.80911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	0.655
PM7_COSMO_Area_square_ang	436.7
PM7_COSMO_Volue_cubic_ang	458.67
PM7_Electron_Affinity_ev	-0.655
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-4.1845
PM7_Electronigativity_ev	4.1845
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	1.809075343527224
OPENEYE_Name	2-heptadecylfuran
SMILES	c1cc(oc1)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCc1ccco1
InChI	1/C21H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,19-20H,2-16,18H2,1H3
InChI_3D	1S/C21H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,19-20H,2-16,18H2,1H3
AuxInfo	1/0/N:5,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,1,6,2,3,4,22/rA:60nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s3s4;s1;s2;s3;s5;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.399,15.8395,0;2.2648,1.2595,0;-1.0913,14.888,0;3.2163,1.5672,0;-.7836,13.9365,0;2.9086,2.5187,0;-.4759,12.985,0;2.6009,3.4701,0;-.1682,12.0335,0;2.2932,4.4216,0;.1394,11.0821,0;1.9855,5.3731,0;.4471,10.1306,0;1.6779,6.3246,0;.7548,9.1791,0;1.3702,7.2761,0;1.0625,8.2276,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;-1.8747,15.6857,0;-.9232,15.9933,0;-1.5528,16.3152,0;2.1109,1.7352,0;2.4186,.7837,0;-.6155,15.0418,0;-1.567,14.7342,0;3.3701,1.0914,0;3.692,1.721,0;-.3079,14.0904,0;-1.2593,13.7827,0;2.4328,2.3648,0;3.3843,2.6725,0;-.0002,13.1389,0;-.9517,12.8312,0;2.1252,3.3163,0;3.0767,3.624,0;.3075,12.1874,0;-.644,11.8797,0;1.8175,4.2678,0;2.769,4.5755,0;.6152,11.2359,0;-.3363,10.9282,0;1.5098,5.2193,0;2.4613,5.527,0;.9229,10.2844,0;-.0286,9.9767,0;1.2021,6.1708,0;2.1536,6.4785,0;1.2306,9.3329,0;.2791,9.0252,0;.8944,7.1223,0;1.8459,7.4299,0;1.5382,8.3814,0;.5868,8.0737,0;
Duplicates	ChEBI192121
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192121.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192121.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192121.sdf