CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34379_s0 (10909)

Formula C₂₄H₂₄O

MW 328.45

InChIKey XSJLXZULZZXNJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

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 1

XLogP3 0

XLogP 5.87

logP 6.2273

PSA 20.23

MR 104.326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.04867

PM7_Total_Energy_ev -3567.06003

PM7_Electronic_Energy_ev -29142.16517

PM7_Dipole_Debye 1.19928

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 367.79

PM7_COSMO_Volue_cubic_ang 421.63

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 9.087

PM7_Global_Hardness_ev 4.5435

PM7_Global_Softness_ev 0.22009464069549906

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.135875

PM7_Electrophilicity_ev 2.245824391988555

OPENEYE_Name 4-[(3~{S},5~{R})-3,5-diphenylcyclohexyl]phenol

SMILES c1ccc(cc1)C2CC(CC(C2)c3ccc(cc3)O)c4ccccc4

Canonical_SMILES Oc1ccc(cc1)[C@@H]1C[C@@H](C[C@@H](C1)c1ccccc1)c1ccccc1

InChI 1/C24H24O/c25-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-14,21-23,25H,15-17H2

InChI_3D 1S/C24H24O/c25-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-14,21-23,25H,15-17H2/t21-,22+,23-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,21,15,16,17,22,23,24,18,25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;s15s19s20;s16s19s21;s17s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;/rC:;4.8936,6.2214,0;-.8675,.4975,0;.8675,.4975,0;4.8936,5.2214,0;4.0304,6.7264,0;-.8675,1.5027,0;.8675,1.5027,0;4.0216,4.7213,0;3.1584,6.2264,0;-2.0791,5.8506,0;-1.2116,7.3532,0;-2.9496,6.3532,0;-2.0822,7.8557,0;0,2.0104,0;3.1496,5.2212,0;-1.2145,6.3531,0;-2.9556,7.3583,0;.985,3.5877,0;-.342,4.7056,0;1.2895,5.2959,0;0,3.7604,0;1.6315,4.3506,0;.3011,5.4782,0;-3.8216,7.8583,0;0,-.5,0;5.3273,6.4701,0;-1.3001,.2469,0;1.3001,.2469,0;5.3262,4.9707,0;4.0326,7.2264,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0216,4.2213,0;2.7269,6.4789,0;-2.0783,5.3506,0;-.7783,7.6025,0;-3.3819,6.1019,0;-2.0807,8.3557,0;1.4173,3.3364,0;.8135,3.118,0;-.775,4.4556,0;-.6641,5.088,0;1.2925,5.7959,0;1.7823,5.3808,0;-.4925,3.6741,0;1.9514,3.9664,0;.4739,5.9474,0;-4.2546,7.6082,0;

Duplicates ChEBI34379_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34379_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34379_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34379_s0.sdf

Formula	C₂₄H₂₄O
MW	328.45
InChIKey	XSJLXZULZZXNJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
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	1
XLogP3	0
XLogP	5.87
logP	6.2273
PSA	20.23
MR	104.326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.04867
PM7_Total_Energy_ev	-3567.06003
PM7_Electronic_Energy_ev	-29142.16517
PM7_Dipole_Debye	1.19928
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	367.79
PM7_COSMO_Volue_cubic_ang	421.63
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	9.087
PM7_Global_Hardness_ev	4.5435
PM7_Global_Softness_ev	0.22009464069549906
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.135875
PM7_Electrophilicity_ev	2.245824391988555
OPENEYE_Name	4-[(3~{S},5~{R})-3,5-diphenylcyclohexyl]phenol
SMILES	c1ccc(cc1)C2CC(CC(C2)c3ccc(cc3)O)c4ccccc4
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1C[C@@H](C[C@@H](C1)c1ccccc1)c1ccccc1
InChI	1/C24H24O/c25-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-14,21-23,25H,15-17H2
InChI_3D	1S/C24H24O/c25-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-14,21-23,25H,15-17H2/t21-,22+,23-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,21,15,16,17,22,23,24,18,25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;s15s19s20;s16s19s21;s17s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;/rC:;4.8936,6.2214,0;-.8675,.4975,0;.8675,.4975,0;4.8936,5.2214,0;4.0304,6.7264,0;-.8675,1.5027,0;.8675,1.5027,0;4.0216,4.7213,0;3.1584,6.2264,0;-2.0791,5.8506,0;-1.2116,7.3532,0;-2.9496,6.3532,0;-2.0822,7.8557,0;0,2.0104,0;3.1496,5.2212,0;-1.2145,6.3531,0;-2.9556,7.3583,0;.985,3.5877,0;-.342,4.7056,0;1.2895,5.2959,0;0,3.7604,0;1.6315,4.3506,0;.3011,5.4782,0;-3.8216,7.8583,0;0,-.5,0;5.3273,6.4701,0;-1.3001,.2469,0;1.3001,.2469,0;5.3262,4.9707,0;4.0326,7.2264,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0216,4.2213,0;2.7269,6.4789,0;-2.0783,5.3506,0;-.7783,7.6025,0;-3.3819,6.1019,0;-2.0807,8.3557,0;1.4173,3.3364,0;.8135,3.118,0;-.775,4.4556,0;-.6641,5.088,0;1.2925,5.7959,0;1.7823,5.3808,0;-.4925,3.6741,0;1.9514,3.9664,0;.4739,5.9474,0;-4.2546,7.6082,0;
Duplicates	ChEBI34379_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34379_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34379_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34379_s0.sdf