CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186800 (101284)

Formula C₃₀H₃₈O₄

MW 462.63

InChIKey RPBKTSQYNACKIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 7.3507

PSA 69.92

MR 142.192

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.02924

PM7_Total_Energy_ev -5378.67115

PM7_Electronic_Energy_ev -52415.74729

PM7_Dipole_Debye 1.38729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 493.38

PM7_COSMO_Volue_cubic_ang 603.72

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -4.2565

PM7_Electronigativity_ev 4.2565

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 2.0875437550409033

OPENEYE_Name 5-[(2~{S})-6-(1,1-dimethylallyl)-7-hydroxy-chroman-2-yl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol

SMILES c1c2c(cc(c1C(C=C)(C)C)O)OC(CC2)c3cc(c(c(c3CC=C(C)C)CC=C(C)C)O)O

Canonical_SMILES C=CC(c1cc2CC[C@H](Oc2cc1O)c1cc(O)c(c(c1CC=C(C)C)CC=C(C)C)O)(C)C

InChI 1/C30H38O4/c1-8-30(6,7)24-15-20-11-14-27(34-28(20)17-25(24)31)23-16-26(32)29(33)22(13-10-19(4)5)21(23)12-9-18(2)3/h8-10,15-17,27,31-33H,1,11-14H2,2-7H3

InChI_3D 1S/C30H38O4/c1-8-30(6,7)24-15-20-11-14-27(34-28(20)17-25(24)31)23-16-26(32)29(33)22(13-10-19(4)5)21(23)12-9-18(2)3/h8-10,15-17,27,31-33H,1,11-14H2,2-7H3/t27-/m0/s1

AuxInfo 1/0/N:13,22,23,24,25,26,27,14,15,16,19,28,29,20,1,2,3,17,18,4,7,8,5,6,11,10,21,9,12,30,33,32,34,31/E:(2,3)(4,5)(6,7)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s5;d7;d3s4;s2;s3d6;s8d10;;d13;;;d15;d16;s4;s19;s5s20;s17;s17;s18;s18;;;s7s15;s8s16;s6s14s26s27;s9s21;s10;s11;s12;s1;s2;s3;s13;s13;s14;s15;s16;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;s34;/rC:.868,-.4978,0;3.179,2.7081,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;;4.8077,2.1103,0;5.1541,3.054,0;1.7374,1.0057,0;3.5253,3.6518,0;0,1.0057,0;4.5146,3.8295,0;-2.5974,-.5038,0;-1.7306,-1.0025,0;6.087,.5729,0;7.1256,3.3902,0;7.0725,.7425,0;7.4729,4.3279,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.7121,-.0262,0;7.4184,1.6808,0;8.4587,4.496,0;6.8344,5.0976,0;-.3641,-1.3666,0;-1.3666,.3641,0;5.4473,1.3416,0;6.1398,3.2221,0;-.8653,-.5013,0;2.6052,1.5109,0;2.8823,4.4176,0;-1.5182,1.8762,0;4.8591,4.7683,0;.8677,-.9978,0;2.6865,2.6219,0;.8678,2.0138,0;-2.5981,-.0038,0;-3.03,-.7544,0;-1.7299,-1.5025,0;5.914,.1038,0;7.4448,3.0054,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.3278,-.346,0;8.0964,.2936,0;8.0319,-.4105,0;6.9492,1.8537,0;7.8875,1.5078,0;7.5913,2.1499,0;8.5427,4.0031,0;8.3746,4.9889,0;8.9516,4.5801,0;7.2193,5.4168,0;6.4496,4.7783,0;6.5152,5.4824,0;-.7967,-1.6172,0;-.1134,-1.7992,0;.0686,-1.1159,0;-1.7992,.1134,0;-.9339,.6147,0;-1.6172,.7967,0;5.8317,1.6614,0;5.063,1.0218,0;6.2239,2.7292,0;6.0558,3.715,0;2.3899,4.3307,0;-1.5197,2.3762,0;4.5388,5.1521,0;

Duplicates ChEBI186800

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186800.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186800.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186800.sdf

Formula	C₃₀H₃₈O₄
MW	462.63
InChIKey	RPBKTSQYNACKIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	7.3507
PSA	69.92
MR	142.192
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.02924
PM7_Total_Energy_ev	-5378.67115
PM7_Electronic_Energy_ev	-52415.74729
PM7_Dipole_Debye	1.38729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	493.38
PM7_COSMO_Volue_cubic_ang	603.72
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-4.2565
PM7_Electronigativity_ev	4.2565
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	2.0875437550409033
OPENEYE_Name	5-[(2~{S})-6-(1,1-dimethylallyl)-7-hydroxy-chroman-2-yl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol
SMILES	c1c2c(cc(c1C(C=C)(C)C)O)OC(CC2)c3cc(c(c(c3CC=C(C)C)CC=C(C)C)O)O
Canonical_SMILES	C=CC(c1cc2CC[C@H](Oc2cc1O)c1cc(O)c(c(c1CC=C(C)C)CC=C(C)C)O)(C)C
InChI	1/C30H38O4/c1-8-30(6,7)24-15-20-11-14-27(34-28(20)17-25(24)31)23-16-26(32)29(33)22(13-10-19(4)5)21(23)12-9-18(2)3/h8-10,15-17,27,31-33H,1,11-14H2,2-7H3
InChI_3D	1S/C30H38O4/c1-8-30(6,7)24-15-20-11-14-27(34-28(20)17-25(24)31)23-16-26(32)29(33)22(13-10-19(4)5)21(23)12-9-18(2)3/h8-10,15-17,27,31-33H,1,11-14H2,2-7H3/t27-/m0/s1
AuxInfo	1/0/N:13,22,23,24,25,26,27,14,15,16,19,28,29,20,1,2,3,17,18,4,7,8,5,6,11,10,21,9,12,30,33,32,34,31/E:(2,3)(4,5)(6,7)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s5;d7;d3s4;s2;s3d6;s8d10;;d13;;;d15;d16;s4;s19;s5s20;s17;s17;s18;s18;;;s7s15;s8s16;s6s14s26s27;s9s21;s10;s11;s12;s1;s2;s3;s13;s13;s14;s15;s16;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;s34;/rC:.868,-.4978,0;3.179,2.7081,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;;4.8077,2.1103,0;5.1541,3.054,0;1.7374,1.0057,0;3.5253,3.6518,0;0,1.0057,0;4.5146,3.8295,0;-2.5974,-.5038,0;-1.7306,-1.0025,0;6.087,.5729,0;7.1256,3.3902,0;7.0725,.7425,0;7.4729,4.3279,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.7121,-.0262,0;7.4184,1.6808,0;8.4587,4.496,0;6.8344,5.0976,0;-.3641,-1.3666,0;-1.3666,.3641,0;5.4473,1.3416,0;6.1398,3.2221,0;-.8653,-.5013,0;2.6052,1.5109,0;2.8823,4.4176,0;-1.5182,1.8762,0;4.8591,4.7683,0;.8677,-.9978,0;2.6865,2.6219,0;.8678,2.0138,0;-2.5981,-.0038,0;-3.03,-.7544,0;-1.7299,-1.5025,0;5.914,.1038,0;7.4448,3.0054,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.3278,-.346,0;8.0964,.2936,0;8.0319,-.4105,0;6.9492,1.8537,0;7.8875,1.5078,0;7.5913,2.1499,0;8.5427,4.0031,0;8.3746,4.9889,0;8.9516,4.5801,0;7.2193,5.4168,0;6.4496,4.7783,0;6.5152,5.4824,0;-.7967,-1.6172,0;-.1134,-1.7992,0;.0686,-1.1159,0;-1.7992,.1134,0;-.9339,.6147,0;-1.6172,.7967,0;5.8317,1.6614,0;5.063,1.0218,0;6.2239,2.7292,0;6.0558,3.715,0;2.3899,4.3307,0;-1.5197,2.3762,0;4.5388,5.1521,0;
Duplicates	ChEBI186800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186800.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186800.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186800.sdf