CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191693 (2534024)

Formula C₁₇H₃₀O

MW 250.42

InChIKey RAQUHJUXDKTAJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 5

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 3.97

logP 4.4136

PSA 20.23

MR 80.2928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.06606

PM7_Total_Energy_ev -2789.50318

PM7_Electronic_Energy_ev -22224.20689

PM7_Dipole_Debye 2.05406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev 1.465

PM7_COSMO_Area_square_ang 308.48

PM7_COSMO_Volue_cubic_ang 357.35

PM7_Electron_Affinity_ev -1.465

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 10.52

PM7_Global_Hardness_ev 5.26

PM7_Global_Softness_ev 0.19011406844106463

PM7_Chemical_Potential_ev -3.795

PM7_Electronigativity_ev 3.795

PM7_Back_Donation_Energy_ev -1.315

PM7_Electrophilicity_ev 1.369013783269962

OPENEYE_Name (4~{S})-4-[(1~{S},4~{R},4~{a}~{S},8~{a}~{R})-4,7-dimethyl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalen-1-yl]pentan-1-ol

SMILES C1=C(CCC2C1C(CCC2C)C(C)CCCO)C

Canonical_SMILES OCCC[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C

InChI 1/C17H30O/c1-12-6-8-15-14(3)7-9-16(17(15)11-12)13(2)5-4-10-18/h11,13-18H,4-10H2,1-3H3

InChI_3D 1S/C17H30O/c1-12-6-8-15-14(3)7-9-16(17(15)11-12)13(2)5-4-10-18/h11,13-18H,4-10H2,1-3H3/t13-,14+,15-,16-,17-/m0/s1

AuxInfo 1/0/N:11,13,12,14,15,3,6,4,5,16,1,2,17,10,8,9,7,18/rA:48cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;s1;s4s7;s5s7;s6s8;s2;s10;;;s14;s14;s9s13s15;s16;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:.8679,-.4978,0;;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;3.2428,2.2794,0;4.3702,-2.6066,0;2.195,-3.1248,0;2.9615,-2.4825,0;1.4286,-3.7671,0;3.7279,-1.8401,0;.6622,-4.4095,0;.8677,-.9978,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.3044,.2505,0;2.1697,.7573,0;2.2825,-.882,0;2.2783,1.8942,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.6263,1.9586,0;2.8593,2.6002,0;3.5636,2.6629,0;4.7534,-2.2854,0;3.987,-2.9277,0;4.6914,-2.9898,0;2.5162,-3.508,0;1.8739,-2.7416,0;2.6403,-2.0993,0;3.2826,-2.8657,0;1.7498,-4.1504,0;1.1075,-3.3839,0;4.1111,-1.519,0;.7487,-4.9019,0;

Duplicates CHEMBL5191693

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191693.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191693.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191693.sdf

Formula	C₁₇H₃₀O
MW	250.42
InChIKey	RAQUHJUXDKTAJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	5
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	3.97
logP	4.4136
PSA	20.23
MR	80.2928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.06606
PM7_Total_Energy_ev	-2789.50318
PM7_Electronic_Energy_ev	-22224.20689
PM7_Dipole_Debye	2.05406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	1.465
PM7_COSMO_Area_square_ang	308.48
PM7_COSMO_Volue_cubic_ang	357.35
PM7_Electron_Affinity_ev	-1.465
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	10.52
PM7_Global_Hardness_ev	5.26
PM7_Global_Softness_ev	0.19011406844106463
PM7_Chemical_Potential_ev	-3.795
PM7_Electronigativity_ev	3.795
PM7_Back_Donation_Energy_ev	-1.315
PM7_Electrophilicity_ev	1.369013783269962
OPENEYE_Name	(4~{S})-4-[(1~{S},4~{R},4~{a}~{S},8~{a}~{R})-4,7-dimethyl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalen-1-yl]pentan-1-ol
SMILES	C1=C(CCC2C1C(CCC2C)C(C)CCCO)C
Canonical_SMILES	OCCC[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C
InChI	1/C17H30O/c1-12-6-8-15-14(3)7-9-16(17(15)11-12)13(2)5-4-10-18/h11,13-18H,4-10H2,1-3H3
InChI_3D	1S/C17H30O/c1-12-6-8-15-14(3)7-9-16(17(15)11-12)13(2)5-4-10-18/h11,13-18H,4-10H2,1-3H3/t13-,14+,15-,16-,17-/m0/s1
AuxInfo	1/0/N:11,13,12,14,15,3,6,4,5,16,1,2,17,10,8,9,7,18/rA:48cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;s1;s4s7;s5s7;s6s8;s2;s10;;;s14;s14;s9s13s15;s16;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:.8679,-.4978,0;;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;3.2428,2.2794,0;4.3702,-2.6066,0;2.195,-3.1248,0;2.9615,-2.4825,0;1.4286,-3.7671,0;3.7279,-1.8401,0;.6622,-4.4095,0;.8677,-.9978,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.3044,.2505,0;2.1697,.7573,0;2.2825,-.882,0;2.2783,1.8942,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.6263,1.9586,0;2.8593,2.6002,0;3.5636,2.6629,0;4.7534,-2.2854,0;3.987,-2.9277,0;4.6914,-2.9898,0;2.5162,-3.508,0;1.8739,-2.7416,0;2.6403,-2.0993,0;3.2826,-2.8657,0;1.7498,-4.1504,0;1.1075,-3.3839,0;4.1111,-1.519,0;.7487,-4.9019,0;
Duplicates	CHEMBL5191693
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191693.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191693.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191693.sdf