CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03460 (3742)

Formula C₄₀H₅₆O₄

MW 600.88

InChIKey SZCBXWMUOPQSOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 103

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.73

logP 8.9698

PSA 65.52

MR 185.798

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.08544

PM7_Total_Energy_ev -6847.10991

PM7_Electronic_Energy_ev -67471.40569

PM7_Dipole_Debye 1.93651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.007

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 692.35

PM7_COSMO_Volue_cubic_ang 826.59

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.007

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 2.529909186440678

OPENEYE_Name (1~{R},3~{S},6~{S})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

SMILES C(=CC=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C)C=C(C=CC=C(C=CC34C(CC(CC3(O4)C)O)(C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C

InChI 1/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3

InChI_3D 1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1

AuxInfo 1/0/N:31,32,33,34,35,36,37,38,39,40,1,2,3,4,7,8,5,6,9,10,11,12,13,14,19,20,21,22,15,16,17,18,23,24,27,28,29,30,25,26,43,44,41,42/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;;;w11;w12;s5w7;s6w8;w9s11;w10s12;;;;;s19s21;s20s22;s13;s14;s19s25;s20s26;s21s25;s22s26;s15;s16;s17;s18;s27;s27;s28;s28;s29;s30;s25s29;s26s30;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;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;s43;s44;/rC:8.6144,1.4953,0;9.6144,1.4924,0;5.6195,3.2362,0;12.6195,3.2156,0;6.6195,3.2333,0;11.6195,3.2186,0;8.117,2.3628,0;10.117,2.357,0;5.117,2.3716,0;13.1169,2.3482,0;3.6144,1.51,0;14.6144,1.4777,0;2.6144,1.513,0;15.6144,1.4748,0;7.117,2.3658,0;11.117,2.354,0;4.117,2.3746,0;14.1169,2.3452,0;;18.2199,-.0535,0;.8675,-1.5027,0;17.3436,-1.5511,0;0,-1.0052,0;18.214,-1.0587,0;1.735,0,0;16.4849,-.0433,0;.8675,.5077,0;17.3554,.4593,0;1.735,-1.0009,0;16.4791,-1.0442,0;6.6144,1.5012,0;11.6144,1.4865,0;3.6195,3.2421,0;14.6195,3.2098,0;-.26,1.8461,0;1.5118,1.2725,0;18.4908,1.791,0;16.7156,1.2278,0;2.6107,-2.5161,0;15.5945,-2.5542,0;2.6018,-.5004,0;15.6152,-.5386,0;-.5954,-2.6508,0;18.7997,-2.7078,0;8.3632,1.0631,0;9.8631,1.0587,0;5.3708,3.6699,0;12.8708,3.6479,0;6.8708,3.6655,0;11.3708,3.6523,0;8.3682,2.7951,0;9.8682,2.7907,0;5.3657,1.9379,0;12.8657,1.9159,0;3.8632,1.0763,0;14.3631,1.0455,0;2.3657,1.9467,0;15.8657,1.9071,0;-.4922,-.0878,0;-.1729,.4692,0;18.7116,-.1442,0;18.3955,.4146,0;1.1895,-1.8852,0;.547,-1.8864,0;17.0194,-1.9317,0;17.6619,-1.9367,0;-.4925,-.9189,0;18.707,-.9752,0;6.1822,1.7525,0;7.0467,1.25,0;6.3632,1.0689,0;12.0482,1.7353,0;11.1807,1.2378,0;11.8631,1.0528,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;15.0518,2.9585,0;14.1872,3.461,0;14.8708,3.642,0;.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;18.8712,1.4666,0;18.1103,2.1154,0;18.8151,2.1715,0;17.0999,1.5477,0;16.3957,1.6121,0;16.3313,.9079,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;15.1631,-2.3014,0;16.0259,-2.8069,0;15.3418,-2.9856,0;-1.0876,-2.7386,0;19.2914,-2.7984,0;

Duplicates DB03460

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03460.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03460.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03460.sdf

Formula	C₄₀H₅₆O₄
MW	600.88
InChIKey	SZCBXWMUOPQSOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	103
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.73
logP	8.9698
PSA	65.52
MR	185.798
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.08544
PM7_Total_Energy_ev	-6847.10991
PM7_Electronic_Energy_ev	-67471.40569
PM7_Dipole_Debye	1.93651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.007
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	692.35
PM7_COSMO_Volue_cubic_ang	826.59
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.007
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	2.529909186440678
OPENEYE_Name	(1~{R},3~{S},6~{S})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILES	C(=CC=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C)C=C(C=CC=C(C=CC34C(CC(CC3(O4)C)O)(C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C
InChI	1/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3
InChI_3D	1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
AuxInfo	1/0/N:31,32,33,34,35,36,37,38,39,40,1,2,3,4,7,8,5,6,9,10,11,12,13,14,19,20,21,22,15,16,17,18,23,24,27,28,29,30,25,26,43,44,41,42/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;;;w11;w12;s5w7;s6w8;w9s11;w10s12;;;;;s19s21;s20s22;s13;s14;s19s25;s20s26;s21s25;s22s26;s15;s16;s17;s18;s27;s27;s28;s28;s29;s30;s25s29;s26s30;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;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;s43;s44;/rC:8.6144,1.4953,0;9.6144,1.4924,0;5.6195,3.2362,0;12.6195,3.2156,0;6.6195,3.2333,0;11.6195,3.2186,0;8.117,2.3628,0;10.117,2.357,0;5.117,2.3716,0;13.1169,2.3482,0;3.6144,1.51,0;14.6144,1.4777,0;2.6144,1.513,0;15.6144,1.4748,0;7.117,2.3658,0;11.117,2.354,0;4.117,2.3746,0;14.1169,2.3452,0;;18.2199,-.0535,0;.8675,-1.5027,0;17.3436,-1.5511,0;0,-1.0052,0;18.214,-1.0587,0;1.735,0,0;16.4849,-.0433,0;.8675,.5077,0;17.3554,.4593,0;1.735,-1.0009,0;16.4791,-1.0442,0;6.6144,1.5012,0;11.6144,1.4865,0;3.6195,3.2421,0;14.6195,3.2098,0;-.26,1.8461,0;1.5118,1.2725,0;18.4908,1.791,0;16.7156,1.2278,0;2.6107,-2.5161,0;15.5945,-2.5542,0;2.6018,-.5004,0;15.6152,-.5386,0;-.5954,-2.6508,0;18.7997,-2.7078,0;8.3632,1.0631,0;9.8631,1.0587,0;5.3708,3.6699,0;12.8708,3.6479,0;6.8708,3.6655,0;11.3708,3.6523,0;8.3682,2.7951,0;9.8682,2.7907,0;5.3657,1.9379,0;12.8657,1.9159,0;3.8632,1.0763,0;14.3631,1.0455,0;2.3657,1.9467,0;15.8657,1.9071,0;-.4922,-.0878,0;-.1729,.4692,0;18.7116,-.1442,0;18.3955,.4146,0;1.1895,-1.8852,0;.547,-1.8864,0;17.0194,-1.9317,0;17.6619,-1.9367,0;-.4925,-.9189,0;18.707,-.9752,0;6.1822,1.7525,0;7.0467,1.25,0;6.3632,1.0689,0;12.0482,1.7353,0;11.1807,1.2378,0;11.8631,1.0528,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;15.0518,2.9585,0;14.1872,3.461,0;14.8708,3.642,0;.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;18.8712,1.4666,0;18.1103,2.1154,0;18.8151,2.1715,0;17.0999,1.5477,0;16.3957,1.6121,0;16.3313,.9079,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;15.1631,-2.3014,0;16.0259,-2.8069,0;15.3418,-2.9856,0;-1.0876,-2.7386,0;19.2914,-2.7984,0;
Duplicates	DB03460
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03460.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03460.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03460.sdf