CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191816_s0 (105565)

Formula C₁₅H₂₆O

MW 222.37

InChIKey SRHDLIDOZXPROB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

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 3.59

logP 3.92

PSA 20.23

MR 70.4568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.85672

PM7_Total_Energy_ev -2489.92791

PM7_Electronic_Energy_ev -19239.74423

PM7_Dipole_Debye 2.08841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev 1.518

PM7_COSMO_Area_square_ang 262.64

PM7_COSMO_Volue_cubic_ang 317.95

PM7_Electron_Affinity_ev -1.518

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 10.475

PM7_Global_Hardness_ev 5.2375

PM7_Global_Softness_ev 0.1909307875894988

PM7_Chemical_Potential_ev -3.7195

PM7_Electronigativity_ev 3.7195

PM7_Back_Donation_Energy_ev -1.309375

PM7_Electrophilicity_ev 1.3207331980906922

OPENEYE_Name 2-[(2~{S},4~{a}~{R},8~{R})-4~{a},8-dimethyl-3,4,5,6,7,8-hexahydro-2~{H}-naphthalen-2-yl]propan-2-ol

SMILES C1=C2C(CCCC2(CCC1C(C)(C)O)C)C

Canonical_SMILES C[C@@H]1CCC[C@]2(C1=C[C@H](CC2)C(O)(C)C)C

InChI 1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-12,16H,5-9H2,1-4H3

InChI_3D 1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-12,16H,5-9H2,1-4H3/t11-,12+,15-/m1/s1

AuxInfo 1/0/N:11,13,14,12,3,5,4,6,7,1,9,8,2,15,10,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s3;s4;s1s4;s2s5;s2s6s7;s9;s10;;;s8s13s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:-2.6056,-1.5057,0;-1.7364,-1.0079,0;;-3.4735,-.0022,0;.0013,-1.0057,0;-.8723,.5045,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-1.7377,-.0022,0;.2544,-2.848,0;-2.6048,-.5003,0;-5.0093,-2.3133,0;-4.4092,-3.5938,0;-4.0689,-2.6535,0;-3.1286,-2.9937,0;-2.6058,-2.0057,0;.171,.4698,0;.4925,-.0865,0;-3.9657,-.09,0;-3.6463,.467,0;.4937,-.9187,0;.172,-1.4756,0;-1.1952,.8863,0;-.5515,.888,0;-2.9277,.888,0;-2.2835,.888,0;-3.966,-.9215,0;-1.191,-1.8899,0;-.1288,-3.1692,0;.6376,-2.5269,0;.5756,-3.2313,0;-2.3558,-.9338,0;-2.8539,-.0667,0;-3.0384,-.7493,0;-4.8391,-1.8431,0;-5.1794,-2.7834,0;-5.4794,-2.1431,0;-4.8793,-3.4237,0;-3.939,-3.764,0;-4.5793,-4.064,0;-3.0408,-3.486,0;

Duplicates ChEBI191816_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191816_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191816_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191816_s0.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	SRHDLIDOZXPROB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
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	3.59
logP	3.92
PSA	20.23
MR	70.4568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.85672
PM7_Total_Energy_ev	-2489.92791
PM7_Electronic_Energy_ev	-19239.74423
PM7_Dipole_Debye	2.08841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	1.518
PM7_COSMO_Area_square_ang	262.64
PM7_COSMO_Volue_cubic_ang	317.95
PM7_Electron_Affinity_ev	-1.518
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	10.475
PM7_Global_Hardness_ev	5.2375
PM7_Global_Softness_ev	0.1909307875894988
PM7_Chemical_Potential_ev	-3.7195
PM7_Electronigativity_ev	3.7195
PM7_Back_Donation_Energy_ev	-1.309375
PM7_Electrophilicity_ev	1.3207331980906922
OPENEYE_Name	2-[(2~{S},4~{a}~{R},8~{R})-4~{a},8-dimethyl-3,4,5,6,7,8-hexahydro-2~{H}-naphthalen-2-yl]propan-2-ol
SMILES	C1=C2C(CCCC2(CCC1C(C)(C)O)C)C
Canonical_SMILES	C[C@@H]1CCC[C@]2(C1=C[C@H](CC2)C(O)(C)C)C
InChI	1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-12,16H,5-9H2,1-4H3
InChI_3D	1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-12,16H,5-9H2,1-4H3/t11-,12+,15-/m1/s1
AuxInfo	1/0/N:11,13,14,12,3,5,4,6,7,1,9,8,2,15,10,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s3;s4;s1s4;s2s5;s2s6s7;s9;s10;;;s8s13s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:-2.6056,-1.5057,0;-1.7364,-1.0079,0;;-3.4735,-.0022,0;.0013,-1.0057,0;-.8723,.5045,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-1.7377,-.0022,0;.2544,-2.848,0;-2.6048,-.5003,0;-5.0093,-2.3133,0;-4.4092,-3.5938,0;-4.0689,-2.6535,0;-3.1286,-2.9937,0;-2.6058,-2.0057,0;.171,.4698,0;.4925,-.0865,0;-3.9657,-.09,0;-3.6463,.467,0;.4937,-.9187,0;.172,-1.4756,0;-1.1952,.8863,0;-.5515,.888,0;-2.9277,.888,0;-2.2835,.888,0;-3.966,-.9215,0;-1.191,-1.8899,0;-.1288,-3.1692,0;.6376,-2.5269,0;.5756,-3.2313,0;-2.3558,-.9338,0;-2.8539,-.0667,0;-3.0384,-.7493,0;-4.8391,-1.8431,0;-5.1794,-2.7834,0;-5.4794,-2.1431,0;-4.8793,-3.4237,0;-3.939,-3.764,0;-4.5793,-4.064,0;-3.0408,-3.486,0;
Duplicates	ChEBI191816_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191816_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191816_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191816_s0.sdf