CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8 (106)

Formula C₁₅H₂₂O

MW 218.34

InChIKey FDMKIGKOMRSCAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.3375

PSA 20.23

MR 70.091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.51281

PM7_Total_Energy_ev -2435.70653

PM7_Electronic_Energy_ev -17671.38057

PM7_Dipole_Debye 1.11955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev 0.389

PM7_COSMO_Area_square_ang 261.89

PM7_COSMO_Volue_cubic_ang 296.87

PM7_Electron_Affinity_ev -0.389

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 1.907095854354025

OPENEYE_Name (1~{R},4~{S})-1-isopropyl-4,7-dimethyl-tetralin-5-ol

SMILES c1c2c(c(cc1C)O)C(CCC2C(C)C)C

Canonical_SMILES CC([C@H]1CC[C@@H](c2c1cc(C)cc2O)C)C

InChI 1/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3

InChI_3D 1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1

AuxInfo 1/0/N:13,14,11,12,8,7,1,2,15,5,10,9,3,6,4,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s7;s3s7;s4s8;s5;s10;;;s9s13s14;s6;s1;s2;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;3.724,2.8547,0;2.9615,-2.4825,0;4.3702,-2.6066,0;3.7279,-1.8401,0;.8679,2.5135,0;.8677,-.9978,0;-.4337,1.2544,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2825,-.882,0;2.2783,1.8942,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;2.6403,-2.0993,0;3.2826,-2.8657,0;2.5783,-2.8036,0;3.987,-2.9277,0;4.7534,-2.2854,0;4.6914,-2.9898,0;4.1111,-1.519,0;.4349,2.7635,0;

Duplicates ChEBI8

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI8.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI8.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI8.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	FDMKIGKOMRSCAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.3375
PSA	20.23
MR	70.091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.51281
PM7_Total_Energy_ev	-2435.70653
PM7_Electronic_Energy_ev	-17671.38057
PM7_Dipole_Debye	1.11955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	0.389
PM7_COSMO_Area_square_ang	261.89
PM7_COSMO_Volue_cubic_ang	296.87
PM7_Electron_Affinity_ev	-0.389
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	1.907095854354025
OPENEYE_Name	(1~{R},4~{S})-1-isopropyl-4,7-dimethyl-tetralin-5-ol
SMILES	c1c2c(c(cc1C)O)C(CCC2C(C)C)C
Canonical_SMILES	CC([C@H]1CC[C@@H](c2c1cc(C)cc2O)C)C
InChI	1/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3
InChI_3D	1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1
AuxInfo	1/0/N:13,14,11,12,8,7,1,2,15,5,10,9,3,6,4,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s7;s3s7;s4s8;s5;s10;;;s9s13s14;s6;s1;s2;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;3.724,2.8547,0;2.9615,-2.4825,0;4.3702,-2.6066,0;3.7279,-1.8401,0;.8679,2.5135,0;.8677,-.9978,0;-.4337,1.2544,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2825,-.882,0;2.2783,1.8942,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;2.6403,-2.0993,0;3.2826,-2.8657,0;2.5783,-2.8036,0;3.987,-2.9277,0;4.7534,-2.2854,0;4.6914,-2.9898,0;4.1111,-1.519,0;.4349,2.7635,0;
Duplicates	ChEBI8
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI8.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI8.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI8.sdf