CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01892_t0 (2130)

Formula C₃₅H₅₂O₄

MW 536.79

InChIKey IWBJJCOKGLUQIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.77

logP 8.9897

PSA 71.44

MR 165.153

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.32408

PM7_Total_Energy_ev -6182.50016

PM7_Electronic_Energy_ev -74562.54982

PM7_Dipole_Debye 3.34241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 534.96

PM7_COSMO_Volue_cubic_ang 743.52

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 2.4643622132328495

OPENEYE_Name (1~{R},5~{S},6~{R},7~{S})-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

SMILES C1(=C(C2(C(=O)C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)C(=O)C(C)C)O)CC=C(C)C

Canonical_SMILES CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=C(C2=O)CC=C(C)C)O)CC=C(C)C)C

InChI 1/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3

InChI_3D 1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1

AuxInfo 1/0/N:25,26,21,22,19,20,23,24,28,29,27,33,8,6,5,31,30,7,34,32,14,12,10,9,11,35,15,1,13,3,2,4,18,17,16,38,36,39,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d5;d6;d7;d8;;;s14;s2s4s13;s3s4s14;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s18;;;s1s5;s6s15;s7s17;s8;s18s33;s13s28s29;d3;d4;d13;s2;s5;s6;s7;s8;s14;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;/rC:;-.4065,.9296,0;-.3714,-.9285,0;-.9657,-.0215,0;2.7497,.0436,0;-4.8035,-1.7585,0;-1.2513,-3.339,0;-2.8342,4.6119,0;3.2359,.9175,0;-5.7347,-1.3938,0;-.3736,-3.8183,0;-3.7642,4.9796,0;-1.38,3.054,0;-2.2483,-.9718,0;-2.6548,-.0422,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-2.2848,.9024,0;4.2357,.9333,0;2.7222,1.7755,0;-5.8845,-.4051,0;-6.516,-2.0179,0;.4803,-3.2978,0;-.3498,-4.818,0;-4.5476,4.3582,0;-3.9107,5.9689,0;-4.0236,1.1,0;-1.0348,4.4254,0;.3366,4.0803,0;1.7498,.0278,0;-4.0222,-1.1344,0;-1.2751,-2.3393,0;-2.6877,3.6227,0;-2.5412,2.6335,0;-.5217,3.5671,0;.3486,-1.6225,0;.0341,-.0031,0;-2.2535,3.5407,0;.288,1.6491,0;3.0065,-.3854,0;-4.7286,-2.2528,0;-1.6782,-3.5993,0;-2.4425,4.9227,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-3.0573,.2544,0;4.2437,.4334,0;4.2278,1.4333,0;4.7357,.9413,0;3.1512,2.0323,0;2.2932,1.5186,0;2.4653,2.2044,0;-5.3901,-.3302,0;-6.3788,-.48,0;-5.9594,.0892,0;-6.8281,-1.6273,0;-6.204,-2.4086,0;-6.9067,-2.33,0;.22,-2.8709,0;.7405,-3.7247,0;.9072,-3.0376,0;.1501,-4.8061,0;-.8497,-4.8299,0;-.3379,-5.3179,0;-4.8583,4.7499,0;-4.2368,3.9664,0;-4.9393,4.0474,0;-4.4053,5.8956,0;-3.4161,6.0421,0;-3.9839,6.4635,0;-4.0801,.6032,0;-4.5204,1.1564,0;-3.9672,1.5968,0;-.6057,4.682,0;-1.2914,4.8546,0;-1.464,4.1689,0;.5932,3.6511,0;.0801,4.5094,0;.7658,4.3369,0;1.7577,-.4722,0;1.7418,.5277,0;-3.7101,-1.525,0;-4.3342,-.7437,0;-1.775,-2.3512,0;-.7752,-2.3274,0;-2.1931,3.696,0;-3.1823,3.5495,0;-3.0358,2.5603,0;-2.0466,2.7068,0;-.2651,3.138,0;.7731,1.5283,0;

Duplicates DB01892_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t0.sdf

Formula	C₃₅H₅₂O₄
MW	536.79
InChIKey	IWBJJCOKGLUQIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.77
logP	8.9897
PSA	71.44
MR	165.153
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.32408
PM7_Total_Energy_ev	-6182.50016
PM7_Electronic_Energy_ev	-74562.54982
PM7_Dipole_Debye	3.34241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	534.96
PM7_COSMO_Volue_cubic_ang	743.52
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	2.4643622132328495
OPENEYE_Name	(1~{R},5~{S},6~{R},7~{S})-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILES	C1(=C(C2(C(=O)C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)C(=O)C(C)C)O)CC=C(C)C
Canonical_SMILES	CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=C(C2=O)CC=C(C)C)O)CC=C(C)C)C
InChI	1/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3
InChI_3D	1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
AuxInfo	1/0/N:25,26,21,22,19,20,23,24,28,29,27,33,8,6,5,31,30,7,34,32,14,12,10,9,11,35,15,1,13,3,2,4,18,17,16,38,36,39,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d5;d6;d7;d8;;;s14;s2s4s13;s3s4s14;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s18;;;s1s5;s6s15;s7s17;s8;s18s33;s13s28s29;d3;d4;d13;s2;s5;s6;s7;s8;s14;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;/rC:;-.4065,.9296,0;-.3714,-.9285,0;-.9657,-.0215,0;2.7497,.0436,0;-4.8035,-1.7585,0;-1.2513,-3.339,0;-2.8342,4.6119,0;3.2359,.9175,0;-5.7347,-1.3938,0;-.3736,-3.8183,0;-3.7642,4.9796,0;-1.38,3.054,0;-2.2483,-.9718,0;-2.6548,-.0422,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-2.2848,.9024,0;4.2357,.9333,0;2.7222,1.7755,0;-5.8845,-.4051,0;-6.516,-2.0179,0;.4803,-3.2978,0;-.3498,-4.818,0;-4.5476,4.3582,0;-3.9107,5.9689,0;-4.0236,1.1,0;-1.0348,4.4254,0;.3366,4.0803,0;1.7498,.0278,0;-4.0222,-1.1344,0;-1.2751,-2.3393,0;-2.6877,3.6227,0;-2.5412,2.6335,0;-.5217,3.5671,0;.3486,-1.6225,0;.0341,-.0031,0;-2.2535,3.5407,0;.288,1.6491,0;3.0065,-.3854,0;-4.7286,-2.2528,0;-1.6782,-3.5993,0;-2.4425,4.9227,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-3.0573,.2544,0;4.2437,.4334,0;4.2278,1.4333,0;4.7357,.9413,0;3.1512,2.0323,0;2.2932,1.5186,0;2.4653,2.2044,0;-5.3901,-.3302,0;-6.3788,-.48,0;-5.9594,.0892,0;-6.8281,-1.6273,0;-6.204,-2.4086,0;-6.9067,-2.33,0;.22,-2.8709,0;.7405,-3.7247,0;.9072,-3.0376,0;.1501,-4.8061,0;-.8497,-4.8299,0;-.3379,-5.3179,0;-4.8583,4.7499,0;-4.2368,3.9664,0;-4.9393,4.0474,0;-4.4053,5.8956,0;-3.4161,6.0421,0;-3.9839,6.4635,0;-4.0801,.6032,0;-4.5204,1.1564,0;-3.9672,1.5968,0;-.6057,4.682,0;-1.2914,4.8546,0;-1.464,4.1689,0;.5932,3.6511,0;.0801,4.5094,0;.7658,4.3369,0;1.7577,-.4722,0;1.7418,.5277,0;-3.7101,-1.525,0;-4.3342,-.7437,0;-1.775,-2.3512,0;-.7752,-2.3274,0;-2.1931,3.696,0;-3.1823,3.5495,0;-3.0358,2.5603,0;-2.0466,2.7068,0;-.2651,3.138,0;.7731,1.5283,0;
Duplicates	DB01892_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t0.sdf