CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03001 (3285)

Formula C₃₉H₅₀O₇

MW 630.82

InChIKey UYRDHEJRPVSJFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.56

logP 7.2075

PSA 105.59

MR 181.618

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.84679

PM7_Total_Energy_ev -7529.27937

PM7_Electronic_Energy_ev -74765.26453

PM7_Dipole_Debye 6.88608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.032

PM7_LUMO_Energy_ev -1.46

PM7_COSMO_Area_square_ang 680.39

PM7_COSMO_Volue_cubic_ang 827.02

PM7_Electron_Affinity_ev 1.46

PM7_Ionization_Energy_ev 8.032

PM7_Energy_Gap_ev 6.572

PM7_Global_Hardness_ev 3.286

PM7_Global_Softness_ev 0.30432136335970783

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -0.8215

PM7_Electrophilicity_ev 3.4273457090687764

OPENEYE_Name [(1~{S},3~{R})-3-hydroxy-4-[(3~{E},5~{E},7~{E},9~{E},11~{Z})-11-[4-[(~{E})-2-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]vinyl]-5-oxo-2-furylidene]-3,10-dimethyl-undeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethyl-cyclohexyl] acetate

SMILES C(=C1C(CC(CC1(C)O)OC(=O)C)(C)C)=CC(=CC=CC=CC=C(C=C2C=C(C(=O)O2)C=CC34C(CC(CC3(O4)C)O)(C)C)C)C

Canonical_SMILES C/C(=CC=CC=CC=C(C=C/1C=C(C(=O)O1)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C

InChI 1/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3

InChI_3D 1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30+,32+,37-,38-,39+/m1/s1

AuxInfo 1/0/N:31,32,33,34,35,37,38,36,39,10,11,12,13,14,15,7,1,8,16,9,2,22,23,20,21,17,18,19,4,25,5,24,3,6,26,29,27,30,28,41,44,40,45,46,42,43/E:(4,5)(6,7)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s4;d1;s4;w5;;s10;w10;w11;s12;s13;w8;s7w14;s9w15;;;;;;s20s21;s22s23;s3s20;s3s21;s16;s22s28;s23s28;s17;s18;s19;s26;s26;s27;s29;s29;s30;d6;d19;s5s6;s28s30;s25;s27;s19s24;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s44;s45;/rC:.2797,8.9231,0;3.9929,3.994,0;.1706,7.9291,0;2.9964,3.8934,0;4.2023,4.9717,0;2.5906,4.8091,0;.3887,9.9171,0;2.117,2.3805,0;5.1177,5.3743,0;3.8322,9.5394,0;3.7231,8.5453,0;3.0258,10.1308,0;4.5294,7.9539,0;2.1104,9.7282,0;4.4204,6.9598,0;2.6144,1.513,0;1.3041,10.3197,0;5.2267,6.3684,0;-.532,4.2674,0;.8679,6.3306,0;-.8567,6.5198,0;;.8675,-1.5027,0;-.0486,5.9307,0;0,-1.0052,0;.9776,7.3298,0;-.7471,7.519,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;1.4132,11.3137,0;6.1421,6.7709,0;-1.2539,3.5754,0;2.6566,6.8365,0;1.4235,8.2248,0;-1.1694,9.2173,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;1.6131,5.0197,0;.4282,3.9883,0;3.3397,5.4785,0;2.6018,-.5004,0;-.5954,-2.6508,0;-2.4931,7.4014,0;-.7705,5.2386,0;4.3264,3.6215,0;-.0144,10.2129,0;1.617,2.3819,0;5.5208,5.0786,0;4.2899,9.7406,0;3.2654,8.344,0;3.0804,10.6278,0;4.9871,8.1551,0;2.0559,9.2312,0;3.9627,6.7585,0;3.1144,1.5115,0;.9857,5.8447,0;1.3669,6.3627,0;-1.3368,6.6593,0;-1.0771,6.071,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;.2287,5.5146,0;-.4925,-.9189,0;1.9102,11.2592,0;.9161,11.3683,0;1.4677,11.8108,0;5.9408,7.2286,0;6.3434,6.3132,0;6.5998,6.9722,0;-.9078,3.2144,0;-1.5999,3.9363,0;-1.6148,3.2293,0;2.7975,7.3162,0;2.5156,6.3567,0;3.1363,6.6955,0;1.8711,8.0018,0;.976,8.4478,0;1.6465,8.6724,0;-.6842,9.3379,0;-1.2901,9.7025,0;-1.6546,9.0966,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;-1.0876,-2.7386,0;-2.7717,7.8167,0;

Duplicates DB03001

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03001.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03001.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03001.sdf

Formula	C₃₉H₅₀O₇
MW	630.82
InChIKey	UYRDHEJRPVSJFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.56
logP	7.2075
PSA	105.59
MR	181.618
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.84679
PM7_Total_Energy_ev	-7529.27937
PM7_Electronic_Energy_ev	-74765.26453
PM7_Dipole_Debye	6.88608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.032
PM7_LUMO_Energy_ev	-1.46
PM7_COSMO_Area_square_ang	680.39
PM7_COSMO_Volue_cubic_ang	827.02
PM7_Electron_Affinity_ev	1.46
PM7_Ionization_Energy_ev	8.032
PM7_Energy_Gap_ev	6.572
PM7_Global_Hardness_ev	3.286
PM7_Global_Softness_ev	0.30432136335970783
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-0.8215
PM7_Electrophilicity_ev	3.4273457090687764
OPENEYE_Name	[(1~{S},3~{R})-3-hydroxy-4-[(3~{E},5~{E},7~{E},9~{E},11~{Z})-11-[4-[(~{E})-2-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]vinyl]-5-oxo-2-furylidene]-3,10-dimethyl-undeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethyl-cyclohexyl] acetate
SMILES	C(=C1C(CC(CC1(C)O)OC(=O)C)(C)C)=CC(=CC=CC=CC=C(C=C2C=C(C(=O)O2)C=CC34C(CC(CC3(O4)C)O)(C)C)C)C
Canonical_SMILES	C/C(=CC=CC=CC=C(C=C/1C=C(C(=O)O1)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C
InChI	1/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3
InChI_3D	1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30+,32+,37-,38-,39+/m1/s1
AuxInfo	1/0/N:31,32,33,34,35,37,38,36,39,10,11,12,13,14,15,7,1,8,16,9,2,22,23,20,21,17,18,19,4,25,5,24,3,6,26,29,27,30,28,41,44,40,45,46,42,43/E:(4,5)(6,7)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s4;d1;s4;w5;;s10;w10;w11;s12;s13;w8;s7w14;s9w15;;;;;;s20s21;s22s23;s3s20;s3s21;s16;s22s28;s23s28;s17;s18;s19;s26;s26;s27;s29;s29;s30;d6;d19;s5s6;s28s30;s25;s27;s19s24;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s44;s45;/rC:.2797,8.9231,0;3.9929,3.994,0;.1706,7.9291,0;2.9964,3.8934,0;4.2023,4.9717,0;2.5906,4.8091,0;.3887,9.9171,0;2.117,2.3805,0;5.1177,5.3743,0;3.8322,9.5394,0;3.7231,8.5453,0;3.0258,10.1308,0;4.5294,7.9539,0;2.1104,9.7282,0;4.4204,6.9598,0;2.6144,1.513,0;1.3041,10.3197,0;5.2267,6.3684,0;-.532,4.2674,0;.8679,6.3306,0;-.8567,6.5198,0;;.8675,-1.5027,0;-.0486,5.9307,0;0,-1.0052,0;.9776,7.3298,0;-.7471,7.519,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;1.4132,11.3137,0;6.1421,6.7709,0;-1.2539,3.5754,0;2.6566,6.8365,0;1.4235,8.2248,0;-1.1694,9.2173,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;1.6131,5.0197,0;.4282,3.9883,0;3.3397,5.4785,0;2.6018,-.5004,0;-.5954,-2.6508,0;-2.4931,7.4014,0;-.7705,5.2386,0;4.3264,3.6215,0;-.0144,10.2129,0;1.617,2.3819,0;5.5208,5.0786,0;4.2899,9.7406,0;3.2654,8.344,0;3.0804,10.6278,0;4.9871,8.1551,0;2.0559,9.2312,0;3.9627,6.7585,0;3.1144,1.5115,0;.9857,5.8447,0;1.3669,6.3627,0;-1.3368,6.6593,0;-1.0771,6.071,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;.2287,5.5146,0;-.4925,-.9189,0;1.9102,11.2592,0;.9161,11.3683,0;1.4677,11.8108,0;5.9408,7.2286,0;6.3434,6.3132,0;6.5998,6.9722,0;-.9078,3.2144,0;-1.5999,3.9363,0;-1.6148,3.2293,0;2.7975,7.3162,0;2.5156,6.3567,0;3.1363,6.6955,0;1.8711,8.0018,0;.976,8.4478,0;1.6465,8.6724,0;-.6842,9.3379,0;-1.2901,9.7025,0;-1.6546,9.0966,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;-1.0876,-2.7386,0;-2.7717,7.8167,0;
Duplicates	DB03001
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03001.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03001.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03001.sdf