CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182895 (97820)

Formula C₂₄H₃₄O₄

MW 386.53

InChIKey VYPCAWOZVBHAHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 6.1952

PSA 80.92

MR 116.864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.38431

PM7_Total_Energy_ev -4589.76041

PM7_Electronic_Energy_ev -33858.98947

PM7_Dipole_Debye 2.47181

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 477.12

PM7_COSMO_Volue_cubic_ang 514.5

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.2621376386346506

OPENEYE_Name 5-[12-(3,5-dihydroxyphenyl)dodecyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCCCCCCc2cc(cc(c2)O)O

Canonical_SMILES Oc1cc(CCCCCCCCCCCCc2cc(O)cc(c2)O)cc(c1)O

InChI 1/C24H34O4/c25-21-13-19(14-22(26)17-21)11-9-7-5-3-1-2-4-6-8-10-12-20-15-23(27)18-24(28)16-20/h13-18,25-28H,1-12H2

InChI_3D 1S/C24H34O4/c25-21-13-19(14-22(26)17-21)11-9-7-5-3-1-2-4-6-8-10-12-20-15-23(27)18-24(28)16-20/h13-18,25-28H,1-12H2

AuxInfo 1/0/N:23,24,21,22,19,20,17,18,15,16,13,14,1,2,3,4,5,6,7,8,9,10,11,12,25,26,27,28/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)(25,26,27,28)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:;-.8675,1.5027,0;-12.9839,-5.5213,0;-12.1164,-7.024,0;.8675,1.5027,0;-13.8514,-7.024,0;-.8675,.4975,0;-12.1164,-6.0188,0;.8675,.4975,0;0,2.0104,0;-13.8514,-6.0188,0;-12.9839,-7.5317,0;-1.7328,-.0038,0;-11.2511,-5.5176,0;-2.5981,-.505,0;-10.3858,-5.0163,0;-3.4634,-1.0063,0;-9.5205,-4.5151,0;-4.3287,-1.5075,0;-8.6552,-4.0138,0;-5.194,-2.0088,0;-7.7899,-3.5125,0;-6.0593,-2.51,0;-6.9246,-3.0113,0;1.7328,-.0038,0;0,3.0104,0;-14.7167,-5.5176,0;-12.9839,-8.5317,0;0,-.5,0;-1.3012,1.7514,0;-12.9839,-5.0213,0;-11.6826,-7.2728,0;1.3012,1.7514,0;-14.2851,-7.2727,0;-1.4822,-.4364,0;-1.9834,.4289,0;-11.5017,-5.0849,0;-11.0005,-5.9502,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-10.6364,-4.5837,0;-10.1352,-5.449,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-9.7711,-4.0824,0;-9.2699,-4.9477,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-8.9058,-3.5812,0;-8.4046,-4.4465,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-8.0405,-3.0799,0;-7.5393,-3.9452,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-7.1752,-2.5786,0;-6.674,-3.4439,0;2.1662,.2456,0;-.433,3.2604,0;-15.1501,-5.7669,0;-12.5509,-8.7817,0;

Duplicates ChEBI182895

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182895.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182895.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182895.sdf

Formula	C₂₄H₃₄O₄
MW	386.53
InChIKey	VYPCAWOZVBHAHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	6.1952
PSA	80.92
MR	116.864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.38431
PM7_Total_Energy_ev	-4589.76041
PM7_Electronic_Energy_ev	-33858.98947
PM7_Dipole_Debye	2.47181
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	477.12
PM7_COSMO_Volue_cubic_ang	514.5
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.2621376386346506
OPENEYE_Name	5-[12-(3,5-dihydroxyphenyl)dodecyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCCCCCCc2cc(cc(c2)O)O
Canonical_SMILES	Oc1cc(CCCCCCCCCCCCc2cc(O)cc(c2)O)cc(c1)O
InChI	1/C24H34O4/c25-21-13-19(14-22(26)17-21)11-9-7-5-3-1-2-4-6-8-10-12-20-15-23(27)18-24(28)16-20/h13-18,25-28H,1-12H2
InChI_3D	1S/C24H34O4/c25-21-13-19(14-22(26)17-21)11-9-7-5-3-1-2-4-6-8-10-12-20-15-23(27)18-24(28)16-20/h13-18,25-28H,1-12H2
AuxInfo	1/0/N:23,24,21,22,19,20,17,18,15,16,13,14,1,2,3,4,5,6,7,8,9,10,11,12,25,26,27,28/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)(25,26,27,28)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:;-.8675,1.5027,0;-12.9839,-5.5213,0;-12.1164,-7.024,0;.8675,1.5027,0;-13.8514,-7.024,0;-.8675,.4975,0;-12.1164,-6.0188,0;.8675,.4975,0;0,2.0104,0;-13.8514,-6.0188,0;-12.9839,-7.5317,0;-1.7328,-.0038,0;-11.2511,-5.5176,0;-2.5981,-.505,0;-10.3858,-5.0163,0;-3.4634,-1.0063,0;-9.5205,-4.5151,0;-4.3287,-1.5075,0;-8.6552,-4.0138,0;-5.194,-2.0088,0;-7.7899,-3.5125,0;-6.0593,-2.51,0;-6.9246,-3.0113,0;1.7328,-.0038,0;0,3.0104,0;-14.7167,-5.5176,0;-12.9839,-8.5317,0;0,-.5,0;-1.3012,1.7514,0;-12.9839,-5.0213,0;-11.6826,-7.2728,0;1.3012,1.7514,0;-14.2851,-7.2727,0;-1.4822,-.4364,0;-1.9834,.4289,0;-11.5017,-5.0849,0;-11.0005,-5.9502,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-10.6364,-4.5837,0;-10.1352,-5.449,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-9.7711,-4.0824,0;-9.2699,-4.9477,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-8.9058,-3.5812,0;-8.4046,-4.4465,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-8.0405,-3.0799,0;-7.5393,-3.9452,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-7.1752,-2.5786,0;-6.674,-3.4439,0;2.1662,.2456,0;-.433,3.2604,0;-15.1501,-5.7669,0;-12.5509,-8.7817,0;
Duplicates	ChEBI182895
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182895.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182895.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182895.sdf