CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194083_s0 (2536653)

Formula C₃₁H₄₆O₄

MW 482.7

InChIKey VYVDPHDZSMTFBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.57

logP 8.3017

PSA 44.76

MR 147.933

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.88739

PM7_Total_Energy_ev -5610.5954

PM7_Electronic_Energy_ev -60095.96648

PM7_Dipole_Debye 2.6338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.155

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 489.35

PM7_COSMO_Volue_cubic_ang 671.01

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 8.155

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -3.962

PM7_Electronigativity_ev 3.962

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 1.871863105175292

OPENEYE_Name ethyl (2~{E},6~{E},10~{E})-2,6,10-trimethyl-13-[(2~{S})-2-methyl-6-propoxy-chroman-2-yl]trideca-2,6,10-trienoate

SMILES c1cc(cc2c1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C(=O)OCC)C)OCCC

Canonical_SMILES CCCOc1ccc2c(c1)CC[C@](O2)(C)CC/C=C(/CC/C=C(/CC/C=C(/C(=O)OCC)C)C)C

InChI 1/C31H46O4/c1-7-22-34-28-17-18-29-27(23-28)19-21-31(6,35-29)20-11-15-25(4)13-9-12-24(3)14-10-16-26(5)30(32)33-8-2/h12,15-18,23H,7-11,13-14,19-22H2,1-6H3

InChI_3D 1S/C31H46O4/c1-7-22-34-28-17-18-29-27(23-28)19-21-31(6,35-29)20-11-15-25(4)13-9-12-24(3)14-10-16-26(5)30(32)33-8-2/h12,15-18,23H,7-11,13-14,19-22H2,1-6H3/b24-12+,25-15+,26-16+/t31-/m0/s1

AuxInfo 1/0/N:21,22,18,19,17,20,29,30,24,23,25,8,27,26,9,7,2,1,14,28,15,31,3,11,12,10,4,6,5,13,16,32,35,34,33/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;w7;w8;w9;s10;s4;s14;s15;s10;s11;s12;s16;;;s7;s8;s9;s11s23;s12s24;s16s25;s21;s22;s29;d13;s5s16;s6s31;s13s30;s1;s2;s3;s7;s8;s9;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;3.9836,-6.1245,0;5.5764,-2.8898,0;7.1691,.3449,0;4.3237,-7.0648,0;5.9165,-3.8302,0;7.5093,-.5955,0;3.6794,-7.8296,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3082,-7.2404,0;6.901,-4.0058,0;8.4937,-.7711,0;3.8219,1.9422,0;-.861,-3.5012,0;1.4064,-9.1835,0;4.6279,-5.3597,0;6.2207,-2.125,0;6.1847,.5205,0;5.2722,-4.5949,0;6.865,-1.3603,0;5.2002,.6961,0;-.8624,-2.5012,0;2.0507,-8.4188,0;-.8639,-1.5013,0;4.0196,-8.77,0;2.6052,1.5109,0;-.8653,-.5013,0;2.695,-7.654,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.4914,-6.0367,0;5.0841,-2.802,0;7.4913,.7273,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;5.2204,-7.7327,0;5.396,-6.7482,0;5.8004,-7.3282,0;6.9888,-3.5135,0;6.8132,-4.498,0;7.3932,-4.0936,0;8.5815,-.2789,0;8.4059,-1.2633,0;8.986,-.8589,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;-1.361,-3.502,0;-.361,-3.5005,0;-.8602,-4.0012,0;1.7887,-9.5057,0;1.024,-8.8614,0;1.0842,-9.5659,0;4.2455,-5.0375,0;5.0103,-5.6818,0;5.8383,-1.8029,0;6.603,-2.4472,0;6.0969,.0283,0;6.2725,1.0127,0;5.6546,-4.9171,0;4.8898,-4.2728,0;7.2474,-1.6824,0;6.4826,-1.0381,0;5.288,1.1883,0;5.1124,.2039,0;-.3624,-2.5005,0;-1.3624,-2.502,0;2.433,-8.7409,0;1.6683,-8.0966,0;-1.3639,-1.502,0;-.3639,-1.5005,0;

Duplicates CHEMBL5194083_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194083_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194083_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194083_s0.sdf

Formula	C₃₁H₄₆O₄
MW	482.7
InChIKey	VYVDPHDZSMTFBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.57
logP	8.3017
PSA	44.76
MR	147.933
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.88739
PM7_Total_Energy_ev	-5610.5954
PM7_Electronic_Energy_ev	-60095.96648
PM7_Dipole_Debye	2.6338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.155
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	489.35
PM7_COSMO_Volue_cubic_ang	671.01
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	8.155
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-3.962
PM7_Electronigativity_ev	3.962
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	1.871863105175292
OPENEYE_Name	ethyl (2~{E},6~{E},10~{E})-2,6,10-trimethyl-13-[(2~{S})-2-methyl-6-propoxy-chroman-2-yl]trideca-2,6,10-trienoate
SMILES	c1cc(cc2c1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C(=O)OCC)C)OCCC
Canonical_SMILES	CCCOc1ccc2c(c1)CC[C@](O2)(C)CC/C=C(/CC/C=C(/CC/C=C(/C(=O)OCC)C)C)C
InChI	1/C31H46O4/c1-7-22-34-28-17-18-29-27(23-28)19-21-31(6,35-29)20-11-15-25(4)13-9-12-24(3)14-10-16-26(5)30(32)33-8-2/h12,15-18,23H,7-11,13-14,19-22H2,1-6H3
InChI_3D	1S/C31H46O4/c1-7-22-34-28-17-18-29-27(23-28)19-21-31(6,35-29)20-11-15-25(4)13-9-12-24(3)14-10-16-26(5)30(32)33-8-2/h12,15-18,23H,7-11,13-14,19-22H2,1-6H3/b24-12+,25-15+,26-16+/t31-/m0/s1
AuxInfo	1/0/N:21,22,18,19,17,20,29,30,24,23,25,8,27,26,9,7,2,1,14,28,15,31,3,11,12,10,4,6,5,13,16,32,35,34,33/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;w7;w8;w9;s10;s4;s14;s15;s10;s11;s12;s16;;;s7;s8;s9;s11s23;s12s24;s16s25;s21;s22;s29;d13;s5s16;s6s31;s13s30;s1;s2;s3;s7;s8;s9;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;3.9836,-6.1245,0;5.5764,-2.8898,0;7.1691,.3449,0;4.3237,-7.0648,0;5.9165,-3.8302,0;7.5093,-.5955,0;3.6794,-7.8296,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3082,-7.2404,0;6.901,-4.0058,0;8.4937,-.7711,0;3.8219,1.9422,0;-.861,-3.5012,0;1.4064,-9.1835,0;4.6279,-5.3597,0;6.2207,-2.125,0;6.1847,.5205,0;5.2722,-4.5949,0;6.865,-1.3603,0;5.2002,.6961,0;-.8624,-2.5012,0;2.0507,-8.4188,0;-.8639,-1.5013,0;4.0196,-8.77,0;2.6052,1.5109,0;-.8653,-.5013,0;2.695,-7.654,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.4914,-6.0367,0;5.0841,-2.802,0;7.4913,.7273,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;5.2204,-7.7327,0;5.396,-6.7482,0;5.8004,-7.3282,0;6.9888,-3.5135,0;6.8132,-4.498,0;7.3932,-4.0936,0;8.5815,-.2789,0;8.4059,-1.2633,0;8.986,-.8589,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;-1.361,-3.502,0;-.361,-3.5005,0;-.8602,-4.0012,0;1.7887,-9.5057,0;1.024,-8.8614,0;1.0842,-9.5659,0;4.2455,-5.0375,0;5.0103,-5.6818,0;5.8383,-1.8029,0;6.603,-2.4472,0;6.0969,.0283,0;6.2725,1.0127,0;5.6546,-4.9171,0;4.8898,-4.2728,0;7.2474,-1.6824,0;6.4826,-1.0381,0;5.288,1.1883,0;5.1124,.2039,0;-.3624,-2.5005,0;-1.3624,-2.502,0;2.433,-8.7409,0;1.6683,-8.0966,0;-1.3639,-1.502,0;-.3639,-1.5005,0;
Duplicates	CHEMBL5194083_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194083_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194083_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194083_s0.sdf