CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192946_s0 (106433)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey FUCSWNUANQRDFQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.8924

PSA 40.46

MR 71.3206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.90545

PM7_Total_Energy_ev -2784.28663

PM7_Electronic_Energy_ev -20787.71971

PM7_Dipole_Debye 1.5268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev 0.995

PM7_COSMO_Area_square_ang 281.74

PM7_COSMO_Volue_cubic_ang 329.52

PM7_Electron_Affinity_ev -0.995

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 10.463

PM7_Global_Hardness_ev 5.2315

PM7_Global_Softness_ev 0.19114976584153684

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -1.307875

PM7_Electrophilicity_ev 1.7153715234636338

OPENEYE_Name (1~{S},2~{S},4~{S},7~{S})-7-[(~{Z})-5-hydroxy-4-methyl-pent-3-enyl]-1,7-dimethyl-norbornan-2-ol

SMILES C(=C(C)CO)CCC1(C2CCC1(C(C2)O)C)C

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

InChI 1/C15H26O2/c1-11(10-16)5-4-7-14(2)12-6-8-15(14,3)13(17)9-12/h5,12-13,16-17H,4,6-10H2,1-3H3

InChI_3D 1S/C15H26O2/c1-11(10-16)5-4-7-14(2)12-6-8-15(14,3)13(17)9-12/h5,12-13,16-17H,4,6-10H2,1-3H3/b11-5-/t12-,13-,14-,15+/m0/s1

AuxInfo 1/0/N:10,12,11,13,1,3,15,4,5,14,2,6,7,9,8,17,16/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s3s5;s5;s4s7;s6s8;s2;s8;s9;s1;s2;s9s13;s7;s14;s1;s3;s3;s4;s4;s5;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:2.5282,-1.7834,0;2.3979,-2.7749,0;;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;3.1914,-3.3835,0;-.8786,2.5322,0;.9395,1.5661,0;1.7348,-1.1748,0;1.4741,-3.1578,0;.9413,-.5662,0;-3.48,.7107,0;.5503,-3.5407,0;2.9901,-1.592,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-1.9301,1.4872,0;2.8871,-3.7802,0;3.4957,-2.9868,0;3.5881,-3.6878,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.4305,-1.5716,0;2.0391,-.7781,0;1.6656,-3.6197,0;1.2827,-2.6959,0;1.2456,-.1695,0;.637,-.963,0;-3.8022,1.0931,0;.4852,-4.0364,0;

Duplicates ChEBI192946_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192946_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192946_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192946_s0.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	FUCSWNUANQRDFQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.8924
PSA	40.46
MR	71.3206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.90545
PM7_Total_Energy_ev	-2784.28663
PM7_Electronic_Energy_ev	-20787.71971
PM7_Dipole_Debye	1.5268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	0.995
PM7_COSMO_Area_square_ang	281.74
PM7_COSMO_Volue_cubic_ang	329.52
PM7_Electron_Affinity_ev	-0.995
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	10.463
PM7_Global_Hardness_ev	5.2315
PM7_Global_Softness_ev	0.19114976584153684
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-1.307875
PM7_Electrophilicity_ev	1.7153715234636338
OPENEYE_Name	(1~{S},2~{S},4~{S},7~{S})-7-[(~{Z})-5-hydroxy-4-methyl-pent-3-enyl]-1,7-dimethyl-norbornan-2-ol
SMILES	C(=C(C)CO)CCC1(C2CCC1(C(C2)O)C)C
Canonical_SMILES	OC/C(=CCC[C@@]1(C)[C@H]2CC[C@]1(C)[C@H](C2)O)/C
InChI	1/C15H26O2/c1-11(10-16)5-4-7-14(2)12-6-8-15(14,3)13(17)9-12/h5,12-13,16-17H,4,6-10H2,1-3H3
InChI_3D	1S/C15H26O2/c1-11(10-16)5-4-7-14(2)12-6-8-15(14,3)13(17)9-12/h5,12-13,16-17H,4,6-10H2,1-3H3/b11-5-/t12-,13-,14-,15+/m0/s1
AuxInfo	1/0/N:10,12,11,13,1,3,15,4,5,14,2,6,7,9,8,17,16/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s3s5;s5;s4s7;s6s8;s2;s8;s9;s1;s2;s9s13;s7;s14;s1;s3;s3;s4;s4;s5;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:2.5282,-1.7834,0;2.3979,-2.7749,0;;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;3.1914,-3.3835,0;-.8786,2.5322,0;.9395,1.5661,0;1.7348,-1.1748,0;1.4741,-3.1578,0;.9413,-.5662,0;-3.48,.7107,0;.5503,-3.5407,0;2.9901,-1.592,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-1.9301,1.4872,0;2.8871,-3.7802,0;3.4957,-2.9868,0;3.5881,-3.6878,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.4305,-1.5716,0;2.0391,-.7781,0;1.6656,-3.6197,0;1.2827,-2.6959,0;1.2456,-.1695,0;.637,-.963,0;-3.8022,1.0931,0;.4852,-4.0364,0;
Duplicates	ChEBI192946_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192946_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192946_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192946_s0.sdf