CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42371 (13119)

Formula C₂₂H₂₄O₂

MW 320.43

InChIKey MASYAWHPJCQLSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 5.1732

PSA 40.46

MR 100.404

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.33827

PM7_Total_Energy_ev -3617.42425

PM7_Electronic_Energy_ev -29997.0468

PM7_Dipole_Debye 0.83028

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 337.54

PM7_COSMO_Volue_cubic_ang 406.01

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.276

PM7_Electronigativity_ev 4.276

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.33097603263641

OPENEYE_Name (5~{R},11~{R})-5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol

SMILES c1cc(cc2c1C3=C(c4ccc(cc4CC3CC)O)C(C2)CC)O

Canonical_SMILES CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(cc1C[C@H]2CC)O

InChI 1/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3

InChI_3D 1S/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1

AuxInfo 1/0/N:19,20,21,22,3,4,1,2,16,15,6,5,17,18,10,9,12,11,7,8,13,14,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:48cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8d13;s9;s10;s13s16;s14s15;;;s17s19;s18s20;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;/rC:.8755,1.5228,0;5.2358,1.0428,0;.0014,1.016,0;6.1038,1.5495,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6265,1.5291,0;3.5013,1.0306,0;2.6335,-.4996,0;3.4803,3.0415,0;2.6175,2.5304,0;3.5115,.0098,0;1.4512,3.3303,0;4.6759,-.7928,0;1.6344,2.3472,0;4.495,.1907,0;-.8664,-.4993,0;6.9569,3.0663,0;.874,2.0228,0;5.2382,.5428,0;-.4317,1.2659,0;6.5385,1.3024,0;.8788,-1.0071,0;5.2195,3.5515,0;2.9557,-.8819,0;2.3129,-.8833,0;3.1547,3.421,0;3.7975,3.428,0;2.4416,2.9984,0;3.6847,-.4592,0;1.9427,3.4219,0;1.3596,3.8218,0;.9597,3.2387,0;4.1842,-.8833,0;5.1677,-.7024,0;4.7664,-1.2846,0;1.1429,2.2556,0;1.726,1.8556,0;4.9868,.2812,0;4.4046,.6825,0;-.8669,-.9993,0;6.9525,3.5663,0;

Duplicates ChEBI42371

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42371.sdf

Formula	C₂₂H₂₄O₂
MW	320.43
InChIKey	MASYAWHPJCQLSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	5.1732
PSA	40.46
MR	100.404
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.33827
PM7_Total_Energy_ev	-3617.42425
PM7_Electronic_Energy_ev	-29997.0468
PM7_Dipole_Debye	0.83028
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	337.54
PM7_COSMO_Volue_cubic_ang	406.01
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.276
PM7_Electronigativity_ev	4.276
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.33097603263641
OPENEYE_Name	(5~{R},11~{R})-5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
SMILES	c1cc(cc2c1C3=C(c4ccc(cc4CC3CC)O)C(C2)CC)O
Canonical_SMILES	CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(cc1C[C@H]2CC)O
InChI	1/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3
InChI_3D	1S/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1
AuxInfo	1/0/N:19,20,21,22,3,4,1,2,16,15,6,5,17,18,10,9,12,11,7,8,13,14,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:48cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8d13;s9;s10;s13s16;s14s15;;;s17s19;s18s20;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;/rC:.8755,1.5228,0;5.2358,1.0428,0;.0014,1.016,0;6.1038,1.5495,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6265,1.5291,0;3.5013,1.0306,0;2.6335,-.4996,0;3.4803,3.0415,0;2.6175,2.5304,0;3.5115,.0098,0;1.4512,3.3303,0;4.6759,-.7928,0;1.6344,2.3472,0;4.495,.1907,0;-.8664,-.4993,0;6.9569,3.0663,0;.874,2.0228,0;5.2382,.5428,0;-.4317,1.2659,0;6.5385,1.3024,0;.8788,-1.0071,0;5.2195,3.5515,0;2.9557,-.8819,0;2.3129,-.8833,0;3.1547,3.421,0;3.7975,3.428,0;2.4416,2.9984,0;3.6847,-.4592,0;1.9427,3.4219,0;1.3596,3.8218,0;.9597,3.2387,0;4.1842,-.8833,0;5.1677,-.7024,0;4.7664,-1.2846,0;1.1429,2.2556,0;1.726,1.8556,0;4.9868,.2812,0;4.4046,.6825,0;-.8669,-.9993,0;6.9525,3.5663,0;
Duplicates	ChEBI42371
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42371.sdf