CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182808_s0 (97767)

Formula C₁₈H₂₀O₂

MW 268.35

InChIKey KIDYUEHQXIEBGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

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 2.96

logP 3.0696

PSA 40.46

MR 80.1396

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.72548

PM7_Total_Energy_ev -3071.5201

PM7_Electronic_Energy_ev -22495.9391

PM7_Dipole_Debye 3.28946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 297.95

PM7_COSMO_Volue_cubic_ang 341.06

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 9.394

PM7_Global_Hardness_ev 4.697

PM7_Global_Softness_ev 0.21290185224611455

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.17425

PM7_Electrophilicity_ev 2.41394975516287

OPENEYE_Name (1~{S},2~{S},3~{S},6~{S})-3,6-diphenylcyclohexane-1,2-diol

SMILES c1ccc(cc1)C2CCC(C(C2O)O)c3ccccc3

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](CC[C@H]1c1ccccc1)c1ccccc1

InChI 1/C18H20O2/c19-17-15(13-7-3-1-4-8-13)11-12-16(18(17)20)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2

InChI_3D 1S/C18H20O2/c19-17-15(13-7-3-1-4-8-13)11-12-16(18(17)20)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16-,17-,18-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:40cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11s13;s12s14;s15;s16s17;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;-4.9953,5.9344,0;-.8675,.4975,0;.8675,.4975,0;-4.3578,6.7048,0;-4.6524,4.995,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3672,6.5342,0;-3.6618,4.8244,0;0,2.0104,0;-3.0141,5.593,0;-.985,3.5877,0;-1.6315,4.3506,0;0,3.7604,0;-1.2895,5.2959,0;.342,4.7056,0;-.3011,5.4782,0;1.8575,3.8306,0;-.906,7.1203,0;0,-.5,0;-5.4881,6.0193,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5313,7.1738,0;-4.9728,4.6112,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0484,6.9194,0;-3.4903,4.3547,0;-.8135,3.118,0;-1.4173,3.3364,0;-1.9514,3.9664,0;-2.0652,4.5994,0;.4925,3.6741,0;-1.2925,5.7959,0;.6641,5.088,0;.132,5.7282,0;2.2905,4.0806,0;-.5861,7.5046,0;

Duplicates ChEBI182808_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182808_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182808_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182808_s0.sdf

Formula	C₁₈H₂₀O₂
MW	268.35
InChIKey	KIDYUEHQXIEBGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
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	2.96
logP	3.0696
PSA	40.46
MR	80.1396
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.72548
PM7_Total_Energy_ev	-3071.5201
PM7_Electronic_Energy_ev	-22495.9391
PM7_Dipole_Debye	3.28946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	297.95
PM7_COSMO_Volue_cubic_ang	341.06
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	9.394
PM7_Global_Hardness_ev	4.697
PM7_Global_Softness_ev	0.21290185224611455
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.17425
PM7_Electrophilicity_ev	2.41394975516287
OPENEYE_Name	(1~{S},2~{S},3~{S},6~{S})-3,6-diphenylcyclohexane-1,2-diol
SMILES	c1ccc(cc1)C2CCC(C(C2O)O)c3ccccc3
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](CC[C@H]1c1ccccc1)c1ccccc1
InChI	1/C18H20O2/c19-17-15(13-7-3-1-4-8-13)11-12-16(18(17)20)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2
InChI_3D	1S/C18H20O2/c19-17-15(13-7-3-1-4-8-13)11-12-16(18(17)20)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16-,17-,18-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:40cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11s13;s12s14;s15;s16s17;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;-4.9953,5.9344,0;-.8675,.4975,0;.8675,.4975,0;-4.3578,6.7048,0;-4.6524,4.995,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3672,6.5342,0;-3.6618,4.8244,0;0,2.0104,0;-3.0141,5.593,0;-.985,3.5877,0;-1.6315,4.3506,0;0,3.7604,0;-1.2895,5.2959,0;.342,4.7056,0;-.3011,5.4782,0;1.8575,3.8306,0;-.906,7.1203,0;0,-.5,0;-5.4881,6.0193,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5313,7.1738,0;-4.9728,4.6112,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0484,6.9194,0;-3.4903,4.3547,0;-.8135,3.118,0;-1.4173,3.3364,0;-1.9514,3.9664,0;-2.0652,4.5994,0;.4925,3.6741,0;-1.2925,5.7959,0;.6641,5.088,0;.132,5.7282,0;2.2905,4.0806,0;-.5861,7.5046,0;
Duplicates	ChEBI182808_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182808_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182808_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182808_s0.sdf