CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01892_t1 (2131)

Formula C₃₅H₅₁O₄

MW 535.79

InChIKey KGSZHKRKHXOAMG-XSYXCLDGNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.14

logP 8.9897

PSA 71.44

MR 165.153

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.50506

PM7_Total_Energy_ev -6171.09459

PM7_Electronic_Energy_ev -74189.63118

PM7_Dipole_Debye 7.01759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.522

PM7_LUMO_Energy_ev 3.405

PM7_COSMO_Area_square_ang 530.15

PM7_COSMO_Volue_cubic_ang 741.79

PM7_Electron_Affinity_ev -3.405

PM7_Ionization_Energy_ev 4.522

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -0.5585

PM7_Electronigativity_ev 0.5585

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 0.03934934401412893

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

SMILES C1(=C(C2(C(=O)C(C1=O)(C(C(C2)CC=C(C)C)(C)CCC=C(C)C)C(=O)C(C)C)CC=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(=O)C(=C2O)CC=C(C)C)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/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/p-1/fC35H51O4/h37h/q-1

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/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;d5;d6;d7;d8;;;s14;s2s4s13;s3s4s14;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s18;;;s1s5;s6s15;s7s17;s8;s18s33;s13s28s29;s3;d4;d13;d2;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;/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;

Duplicates DB01892_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t1.sdf

Formula	C₃₅H₅₁O₄
MW	535.79
InChIKey	KGSZHKRKHXOAMG-XSYXCLDGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.14
logP	8.9897
PSA	71.44
MR	165.153
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.50506
PM7_Total_Energy_ev	-6171.09459
PM7_Electronic_Energy_ev	-74189.63118
PM7_Dipole_Debye	7.01759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.522
PM7_LUMO_Energy_ev	3.405
PM7_COSMO_Area_square_ang	530.15
PM7_COSMO_Volue_cubic_ang	741.79
PM7_Electron_Affinity_ev	-3.405
PM7_Ionization_Energy_ev	4.522
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-0.5585
PM7_Electronigativity_ev	0.5585
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	0.03934934401412893
OPENEYE_Name	(1~{R},5~{R},6~{R},7~{S})-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-bicyclo[3.3.1]non-2-en-2-olate
SMILES	C1(=C(C2(C(=O)C(C1=O)(C(C(C2)CC=C(C)C)(C)CCC=C(C)C)C(=O)C(C)C)CC=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(=O)C(=C2O)CC=C(C)C)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/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/p-1/fC35H51O4/h37h/q-1
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/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;d5;d6;d7;d8;;;s14;s2s4s13;s3s4s14;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s18;;;s1s5;s6s15;s7s17;s8;s18s33;s13s28s29;s3;d4;d13;d2;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;/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;
Duplicates	DB01892_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01892_t1.sdf