CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10441 (4738)

Formula C₁₅H₂₄O

MW 220.35

InChIKey OJYKYCDSGQGTRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.6976

PSA 20.23

MR 69.9448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.87314

PM7_Total_Energy_ev -2461.28382

PM7_Electronic_Energy_ev -17873.96507

PM7_Dipole_Debye 1.6656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev 0.968

PM7_COSMO_Area_square_ang 274.14

PM7_COSMO_Volue_cubic_ang 315.16

PM7_Electron_Affinity_ev -0.968

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 10.446

PM7_Global_Hardness_ev 5.223

PM7_Global_Softness_ev 0.19146084625694046

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -1.30575

PM7_Electrophilicity_ev 1.7332017040015317

OPENEYE_Name (~{Z})-2-methyl-5-[(1~{S},2~{R},4~{R})-2-methyl-3-methylene-norbornan-2-yl]pent-2-en-1-ol

SMILES C1(=C)C2CCC(C2)C1(C)CCC=C(C)CO

Canonical_SMILES OC/C(=CCC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C

InChI 1/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3

InChI_3D 1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1

AuxInfo 1/0/N:11,2,12,13,3,5,6,15,7,14,4,1,8,9,10,16/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;;s1s5s7;s6s7;s1s9;s4;s10;s3;s4;s10s13;s14;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:1.7572,0,0;3.2747,-.8717,0;3.0536,4.5368,0;4.0391,4.7065,0;;0,1.018,0;1.3099,.4988,0;.8934,-.5038,0;.8786,1.5322,0;1.7572,1.018,0;4.3848,5.6449,0;3.48,.7107,0;2.7079,3.5984,0;4.6789,3.938,0;2.3622,2.6601,0;5.3187,3.1694,0;3.7071,-.6207,0;3.2758,-1.3717,0;2.7338,4.9211,0;-.1678,-.471,0;-.4927,.0852,0;-.4922,.9302,0;-.1729,1.4872,0;1.7061,.8038,0;1.7066,.1945,0;.897,-1.0038,0;.8786,2.0322,0;3.9157,5.8177,0;4.854,5.472,0;4.5577,6.114,0;3.5678,1.203,0;3.3922,.2185,0;3.9722,.6229,0;3.1771,3.4256,0;2.2388,3.7713,0;5.0632,4.2579,0;4.2946,3.6181,0;1.893,2.833,0;2.8314,2.4872,0;5.8114,3.2543,0;

Duplicates ChEBI10441

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10441.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10441.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10441.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	OJYKYCDSGQGTRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.6976
PSA	20.23
MR	69.9448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.87314
PM7_Total_Energy_ev	-2461.28382
PM7_Electronic_Energy_ev	-17873.96507
PM7_Dipole_Debye	1.6656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	0.968
PM7_COSMO_Area_square_ang	274.14
PM7_COSMO_Volue_cubic_ang	315.16
PM7_Electron_Affinity_ev	-0.968
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	10.446
PM7_Global_Hardness_ev	5.223
PM7_Global_Softness_ev	0.19146084625694046
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-1.30575
PM7_Electrophilicity_ev	1.7332017040015317
OPENEYE_Name	(~{Z})-2-methyl-5-[(1~{S},2~{R},4~{R})-2-methyl-3-methylene-norbornan-2-yl]pent-2-en-1-ol
SMILES	C1(=C)C2CCC(C2)C1(C)CCC=C(C)CO
Canonical_SMILES	OC/C(=CCC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C
InChI	1/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3
InChI_3D	1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1
AuxInfo	1/0/N:11,2,12,13,3,5,6,15,7,14,4,1,8,9,10,16/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;;s1s5s7;s6s7;s1s9;s4;s10;s3;s4;s10s13;s14;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:1.7572,0,0;3.2747,-.8717,0;3.0536,4.5368,0;4.0391,4.7065,0;;0,1.018,0;1.3099,.4988,0;.8934,-.5038,0;.8786,1.5322,0;1.7572,1.018,0;4.3848,5.6449,0;3.48,.7107,0;2.7079,3.5984,0;4.6789,3.938,0;2.3622,2.6601,0;5.3187,3.1694,0;3.7071,-.6207,0;3.2758,-1.3717,0;2.7338,4.9211,0;-.1678,-.471,0;-.4927,.0852,0;-.4922,.9302,0;-.1729,1.4872,0;1.7061,.8038,0;1.7066,.1945,0;.897,-1.0038,0;.8786,2.0322,0;3.9157,5.8177,0;4.854,5.472,0;4.5577,6.114,0;3.5678,1.203,0;3.3922,.2185,0;3.9722,.6229,0;3.1771,3.4256,0;2.2388,3.7713,0;5.0632,4.2579,0;4.2946,3.6181,0;1.893,2.833,0;2.8314,2.4872,0;5.8114,3.2543,0;
Duplicates	ChEBI10441
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10441.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10441.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10441.sdf