CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06543_t1 (5912)

Formula C₄₀H₅₂O₄

MW 596.85

InChIKey WMXPPYSINDDLKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 97

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 4

HB_Donor 0

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 8.45

logP 9.1934

PSA 68.28

MR 186.18

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.43174

PM7_Total_Energy_ev -6793.96985

PM7_Electronic_Energy_ev -64730.6527

PM7_Dipole_Debye 5.71115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 698.67

PM7_COSMO_Volue_cubic_ang 828.34

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 2.982581797235023

OPENEYE_Name 3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{S},8~{E},10~{E},12~{S},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{S},6~{S})-2,2,6-trimethyl-4,5-dioxo-cyclohexyl]octadeca-1,3,5,8,10,13,15,17-octaenyl]cyclohex-3-ene-1,2-dione

SMILES C1(C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(C=CC=CC(C=CC=C(C=CC2=C(C(=O)C(=O)CC2(C)C)C)C)C)C)C)C

Canonical_SMILES C[C@H](/C=C/C=C(/C=C/[C@H]1[C@H](C)C(=O)C(=O)CC1(C)C)C)/C=C/C=C/[C@@H](/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)CC1(C)C)C)C

InChI 1/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,27-28,31,33H,25-26H2,1-10H3

InChI_3D 1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,27-28,31,33H,25-26H2,1-10H3/b15-11+,16-12+,17-13+,18-14+,23-21+,24-22+,29-19+,30-20+/t27-,28-,31-,33-/m0/s1

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,17,18,15,16,19,20,9,10,7,8,25,26,23,24,21,22,1,2,3,4,27,28,5,6,29,30,43,44,41,42/E:(7,8)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;s1;s2;s3;s4;w7;w8;;s11;;;w13;w14;w11;w12;s13;s14;s9w19;s10w20;s15s17;s16s18;;;s5s25;s6s26;s3s25;s4s26;s1;s2;s21;s22;s23;s24;s29;s29;s30;s30;d5;d6;d27;d28;s1;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s25;s26;s26;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;s40;s40;s40;/rC:-.8675,.4975,0;-2.927,6.0767,0;-.8675,1.5027,0;-3.5791,6.8416,0;;-1.9374,6.2532,0;-1.852,1.3271,0;-4.5636,6.666,0;-2.4963,2.0919,0;-4.9037,5.7256,0;-7.5501,2.7142,0;-7.7256,3.6987,0;-5.1095,2.5055,0;-7.517,6.1392,0;-5.4497,1.5651,0;-7.8571,5.1989,0;-6.6097,2.374,0;-8.666,4.0388,0;-4.125,2.6811,0;-6.5325,6.3148,0;-3.4807,1.9163,0;-5.8882,5.55,0;-6.4341,1.3896,0;-8.8416,5.0233,0;.8675,1.5027,0;-2.242,7.9612,0;.8675,.4975,0;-1.5999,7.1946,0;0,2.0104,0;-3.2316,7.7847,0;-1.4629,-1.1481,0;-3.2644,5.1353,0;-3.8209,.9759,0;-6.2284,4.6097,0;-6.2585,.4051,0;-9.0172,6.0078,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.2161,7.9603,0;-3.2316,9.5347,0;0,-1,0;-1.292,5.4894,0;1.7328,-.0038,0;-.6155,7.3702,0;-1.36,.5838,0;-1.0404,1.9719,0;-2.022,.8569,0;-4.8857,7.0484,0;-2.3262,2.5621,0;-4.5816,5.3432,0;-7.9325,2.392,0;-7.3433,4.0208,0;-5.4316,2.8879,0;-7.8391,6.5216,0;-5.1275,1.1827,0;-7.535,4.8165,0;-6.2273,2.6962,0;-9.0484,3.7167,0;-3.9549,3.1513,0;-6.3624,6.785,0;-6.9263,1.3018,0;-9.3338,4.9355,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4135,8.4309,0;-1.809,8.2113,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;-2.7937,4.9666,0;-3.735,5.304,0;-3.4331,4.6647,0;-3.3507,.8059,0;-4.2911,1.146,0;-3.991,.5058,0;-5.7582,4.4396,0;-6.6986,4.7798,0;-6.3985,4.1395,0;-5.7663,.4929,0;-6.7508,.3173,0;-6.1707,-.0871,0;-9.5094,5.92,0;-8.5249,6.0955,0;-9.105,6.5,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-4.3039,7.4681,0;-4.1283,8.4526,0;-4.7083,8.0481,0;-2.7316,9.5347,0;-3.2316,10.0347,0;-3.7316,9.5347,0;

Duplicates DB06543_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06543_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06543_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06543_t1.sdf

Formula	C₄₀H₅₂O₄
MW	596.85
InChIKey	WMXPPYSINDDLKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	97
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	4
HB_Donor	0
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	8.45
logP	9.1934
PSA	68.28
MR	186.18
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.43174
PM7_Total_Energy_ev	-6793.96985
PM7_Electronic_Energy_ev	-64730.6527
PM7_Dipole_Debye	5.71115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	698.67
PM7_COSMO_Volue_cubic_ang	828.34
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	2.982581797235023
OPENEYE_Name	3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{S},8~{E},10~{E},12~{S},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{S},6~{S})-2,2,6-trimethyl-4,5-dioxo-cyclohexyl]octadeca-1,3,5,8,10,13,15,17-octaenyl]cyclohex-3-ene-1,2-dione
SMILES	C1(C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(C=CC=CC(C=CC=C(C=CC2=C(C(=O)C(=O)CC2(C)C)C)C)C)C)C)C
Canonical_SMILES	C[C@H](/C=C/C=C(/C=C/[C@H]1[C@H](C)C(=O)C(=O)CC1(C)C)C)/C=C/C=C/[C@@H](/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)CC1(C)C)C)C
InChI	1/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,27-28,31,33H,25-26H2,1-10H3
InChI_3D	1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,27-28,31,33H,25-26H2,1-10H3/b15-11+,16-12+,17-13+,18-14+,23-21+,24-22+,29-19+,30-20+/t27-,28-,31-,33-/m0/s1
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,17,18,15,16,19,20,9,10,7,8,25,26,23,24,21,22,1,2,3,4,27,28,5,6,29,30,43,44,41,42/E:(7,8)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;s1;s2;s3;s4;w7;w8;;s11;;;w13;w14;w11;w12;s13;s14;s9w19;s10w20;s15s17;s16s18;;;s5s25;s6s26;s3s25;s4s26;s1;s2;s21;s22;s23;s24;s29;s29;s30;s30;d5;d6;d27;d28;s1;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s25;s26;s26;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;s40;s40;s40;/rC:-.8675,.4975,0;-2.927,6.0767,0;-.8675,1.5027,0;-3.5791,6.8416,0;;-1.9374,6.2532,0;-1.852,1.3271,0;-4.5636,6.666,0;-2.4963,2.0919,0;-4.9037,5.7256,0;-7.5501,2.7142,0;-7.7256,3.6987,0;-5.1095,2.5055,0;-7.517,6.1392,0;-5.4497,1.5651,0;-7.8571,5.1989,0;-6.6097,2.374,0;-8.666,4.0388,0;-4.125,2.6811,0;-6.5325,6.3148,0;-3.4807,1.9163,0;-5.8882,5.55,0;-6.4341,1.3896,0;-8.8416,5.0233,0;.8675,1.5027,0;-2.242,7.9612,0;.8675,.4975,0;-1.5999,7.1946,0;0,2.0104,0;-3.2316,7.7847,0;-1.4629,-1.1481,0;-3.2644,5.1353,0;-3.8209,.9759,0;-6.2284,4.6097,0;-6.2585,.4051,0;-9.0172,6.0078,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.2161,7.9603,0;-3.2316,9.5347,0;0,-1,0;-1.292,5.4894,0;1.7328,-.0038,0;-.6155,7.3702,0;-1.36,.5838,0;-1.0404,1.9719,0;-2.022,.8569,0;-4.8857,7.0484,0;-2.3262,2.5621,0;-4.5816,5.3432,0;-7.9325,2.392,0;-7.3433,4.0208,0;-5.4316,2.8879,0;-7.8391,6.5216,0;-5.1275,1.1827,0;-7.535,4.8165,0;-6.2273,2.6962,0;-9.0484,3.7167,0;-3.9549,3.1513,0;-6.3624,6.785,0;-6.9263,1.3018,0;-9.3338,4.9355,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4135,8.4309,0;-1.809,8.2113,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;-2.7937,4.9666,0;-3.735,5.304,0;-3.4331,4.6647,0;-3.3507,.8059,0;-4.2911,1.146,0;-3.991,.5058,0;-5.7582,4.4396,0;-6.6986,4.7798,0;-6.3985,4.1395,0;-5.7663,.4929,0;-6.7508,.3173,0;-6.1707,-.0871,0;-9.5094,5.92,0;-8.5249,6.0955,0;-9.105,6.5,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-4.3039,7.4681,0;-4.1283,8.4526,0;-4.7083,8.0481,0;-2.7316,9.5347,0;-3.2316,10.0347,0;-3.7316,9.5347,0;
Duplicates	DB06543_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06543_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06543_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06543_t1.sdf