CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48334 (13950)

Formula C₁₈H₃₀O

MW 262.43

InChIKey MNCVNIHMEDMSII-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.9658

PSA 9.23

MR 82.129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.89013

PM7_Total_Energy_ev -2911.49083

PM7_Electronic_Energy_ev -25384.7187

PM7_Dipole_Debye 1.68663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev 1.626

PM7_COSMO_Area_square_ang 288.98

PM7_COSMO_Volue_cubic_ang 371.04

PM7_Electron_Affinity_ev -1.626

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 10.304

PM7_Global_Hardness_ev 5.152

PM7_Global_Softness_ev 0.19409937888198758

PM7_Chemical_Potential_ev -3.526

PM7_Electronigativity_ev 3.526

PM7_Back_Donation_Energy_ev -1.288

PM7_Electrophilicity_ev 1.206587344720497

OPENEYE_Name (1~{R},8~{S})-5-(2-methoxyethyl)-2,2,7,7-tetramethyl-tricyclo[6.2.1.0^{1,6}]undec-5-ene

SMILES C12=C(CCC(C13CCC(C3)C2(C)C)(C)C)CCOC

Canonical_SMILES COCCC1=C2C(C)(C)[C@@H]3C[C@@]2(C(CC1)(C)C)CC3

InChI 1/C18H30O/c1-16(2)9-6-13(8-11-19-5)15-17(3,4)14-7-10-18(15,16)12-14/h14H,6-12H2,1-5H3

InChI_3D 1S/C18H30O/c1-16(2)9-6-13(8-11-19-5)15-17(3,4)14-7-10-18(15,16)12-14/h14H,6-12H2,1-5H3/t14-,18-/m0/s1

AuxInfo 1/0/N:14,15,12,13,16,3,5,17,4,6,18,7,2,8,1,11,10,9,19/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;;s5s7;s1s6s7;s1s8;s4s9;s10;s10;s11;s11;;s2;s17;s16s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:.8703,1.5627,0;-.0131,1.0343,0;;.9044,-.5037,0;2.6387,2.5872,0;2.6387,1.5627,0;2.1886,2.0647,0;1.7545,3.1047,0;1.7748,1.0591,0;.8703,2.5872,0;1.7956,.0269,0;-.1142,2.4116,0;.2653,4.2293,0;3.5133,.3616,0;2.4198,-1.608,0;-4.1597,3.3512,0;-1.5408,1.8879,0;-2.4138,2.3757,0;-3.2867,2.8635,0;-.1642,-.4723,0;-.4935,.0801,0;1.2312,-.8822,0;.5887,-.8914,0;2.8116,3.0564,0;3.1309,2.4994,0;3.131,1.6502,0;2.811,1.0933,0;2.5845,2.3701,0;2.586,1.7613,0;1.7545,3.6047,0;-.0264,1.9194,0;-.202,2.9038,0;-.6064,2.3238,0;-.2039,4.0564,0;.7344,4.4022,0;.0924,4.6985,0;3.6089,-.1292,0;3.4177,.8524,0;4.0041,.4572,0;2.8869,-1.4296,0;1.9527,-1.7863,0;2.5982,-2.0751,0;-4.4036,2.9147,0;-3.9158,3.7877,0;-4.5962,3.5951,0;-1.7847,1.4514,0;-1.2969,2.3244,0;-2.6577,1.9392,0;-2.1699,2.8122,0;

Duplicates ChEBI48334

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48334.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48334.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48334.sdf

Formula	C₁₈H₃₀O
MW	262.43
InChIKey	MNCVNIHMEDMSII-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.9658
PSA	9.23
MR	82.129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.89013
PM7_Total_Energy_ev	-2911.49083
PM7_Electronic_Energy_ev	-25384.7187
PM7_Dipole_Debye	1.68663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	1.626
PM7_COSMO_Area_square_ang	288.98
PM7_COSMO_Volue_cubic_ang	371.04
PM7_Electron_Affinity_ev	-1.626
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	10.304
PM7_Global_Hardness_ev	5.152
PM7_Global_Softness_ev	0.19409937888198758
PM7_Chemical_Potential_ev	-3.526
PM7_Electronigativity_ev	3.526
PM7_Back_Donation_Energy_ev	-1.288
PM7_Electrophilicity_ev	1.206587344720497
OPENEYE_Name	(1~{R},8~{S})-5-(2-methoxyethyl)-2,2,7,7-tetramethyl-tricyclo[6.2.1.0^{1,6}]undec-5-ene
SMILES	C12=C(CCC(C13CCC(C3)C2(C)C)(C)C)CCOC
Canonical_SMILES	COCCC1=C2C(C)(C)[C@@H]3C[C@@]2(C(CC1)(C)C)CC3
InChI	1/C18H30O/c1-16(2)9-6-13(8-11-19-5)15-17(3,4)14-7-10-18(15,16)12-14/h14H,6-12H2,1-5H3
InChI_3D	1S/C18H30O/c1-16(2)9-6-13(8-11-19-5)15-17(3,4)14-7-10-18(15,16)12-14/h14H,6-12H2,1-5H3/t14-,18-/m0/s1
AuxInfo	1/0/N:14,15,12,13,16,3,5,17,4,6,18,7,2,8,1,11,10,9,19/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;;s5s7;s1s6s7;s1s8;s4s9;s10;s10;s11;s11;;s2;s17;s16s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:.8703,1.5627,0;-.0131,1.0343,0;;.9044,-.5037,0;2.6387,2.5872,0;2.6387,1.5627,0;2.1886,2.0647,0;1.7545,3.1047,0;1.7748,1.0591,0;.8703,2.5872,0;1.7956,.0269,0;-.1142,2.4116,0;.2653,4.2293,0;3.5133,.3616,0;2.4198,-1.608,0;-4.1597,3.3512,0;-1.5408,1.8879,0;-2.4138,2.3757,0;-3.2867,2.8635,0;-.1642,-.4723,0;-.4935,.0801,0;1.2312,-.8822,0;.5887,-.8914,0;2.8116,3.0564,0;3.1309,2.4994,0;3.131,1.6502,0;2.811,1.0933,0;2.5845,2.3701,0;2.586,1.7613,0;1.7545,3.6047,0;-.0264,1.9194,0;-.202,2.9038,0;-.6064,2.3238,0;-.2039,4.0564,0;.7344,4.4022,0;.0924,4.6985,0;3.6089,-.1292,0;3.4177,.8524,0;4.0041,.4572,0;2.8869,-1.4296,0;1.9527,-1.7863,0;2.5982,-2.0751,0;-4.4036,2.9147,0;-3.9158,3.7877,0;-4.5962,3.5951,0;-1.7847,1.4514,0;-1.2969,2.3244,0;-2.6577,1.9392,0;-2.1699,2.8122,0;
Duplicates	ChEBI48334
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48334.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48334.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48334.sdf