CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12671_p0 (10450)

Formula C₂₉H₄₁NO₆

MW 499.65

InChIKey ZEZFKUBILQRZCK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.2598

PSA 73.06

MR 139.861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.89664

PM7_Total_Energy_ev -6070.32942

PM7_Electronic_Energy_ev -56863.70791

PM7_Dipole_Debye 2.73056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 551.47

PM7_COSMO_Volue_cubic_ang 650.54

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.7410306188732725

OPENEYE_Name [(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (~{E})-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2CCC3(CO3)C(C2OC)C4(C(O4)CC=C(C)C)C)OCCN(C)C

Canonical_SMILES CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/c1ccc(cc1)OCCN(C)C

InChI 1/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3

InChI_3D 1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,26,9,1,2,7,3,4,27,8,12,13,28,29,14,10,5,6,16,18,11,17,15,20,19,30,31,36,34,32,35,33/E:(1,2)(4,5)(8,9)(11,12)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;d9;s8;;s12;;;s12;s15s16;;s13s14s15;s15s18;s10;s10;s20;;;;s9s18;;s28;s24s25s28;d11;s14s19;s18s20;s6s29;s11s16;s17s26;s1;s2;s3;s4;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:.6587,-3.6891,0;.0695,-5.321,0;1.6042,-4.0305,0;1.015,-5.6624,0;-.1038,-4.3361,0;1.7871,-5.0189,0;-1.7498,-3.7418,0;-1.9259,-2.7574,0;2.245,4.7446,0;2.0733,5.7298,0;-1.1615,-2.1127,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;4.8447,-2.4399,0;5.9614,-3.7639,0;-1.3729,1.5582,0;1.4777,4.1034,0;4.2565,-4.069,0;3.4921,-4.7138,0;5.0209,-3.4243,0;-.221,-2.4523,0;2.8852,-.4982,0;.207,2.5959,0;2.7277,-5.3585,0;-1.3377,-1.1283,0;-.4336,1.2149,0;.57,-3.1971,0;-.3132,-5.6428,0;1.9854,-3.707,0;1.1016,-6.1548,0;-2.132,-4.0641,0;-2.3962,-2.5876,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;4.3525,-2.528,0;5.3369,-2.3518,0;4.7566,-1.9477,0;6.1312,-3.2936,0;5.7916,-4.2342,0;6.4317,-3.9337,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;3.9341,-3.6868,0;4.5788,-4.4512,0;3.8144,-5.096,0;3.1697,-4.3316,0;

Duplicates DB12671_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p0.sdf

Formula	C₂₉H₄₁NO₆
MW	499.65
InChIKey	ZEZFKUBILQRZCK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.2598
PSA	73.06
MR	139.861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.89664
PM7_Total_Energy_ev	-6070.32942
PM7_Electronic_Energy_ev	-56863.70791
PM7_Dipole_Debye	2.73056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	551.47
PM7_COSMO_Volue_cubic_ang	650.54
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.7410306188732725
OPENEYE_Name	[(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (~{E})-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2CCC3(CO3)C(C2OC)C4(C(O4)CC=C(C)C)C)OCCN(C)C
Canonical_SMILES	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/c1ccc(cc1)OCCN(C)C
InChI	1/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3
InChI_3D	1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,26,9,1,2,7,3,4,27,8,12,13,28,29,14,10,5,6,16,18,11,17,15,20,19,30,31,36,34,32,35,33/E:(1,2)(4,5)(8,9)(11,12)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;d9;s8;;s12;;;s12;s15s16;;s13s14s15;s15s18;s10;s10;s20;;;;s9s18;;s28;s24s25s28;d11;s14s19;s18s20;s6s29;s11s16;s17s26;s1;s2;s3;s4;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:.6587,-3.6891,0;.0695,-5.321,0;1.6042,-4.0305,0;1.015,-5.6624,0;-.1038,-4.3361,0;1.7871,-5.0189,0;-1.7498,-3.7418,0;-1.9259,-2.7574,0;2.245,4.7446,0;2.0733,5.7298,0;-1.1615,-2.1127,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;4.8447,-2.4399,0;5.9614,-3.7639,0;-1.3729,1.5582,0;1.4777,4.1034,0;4.2565,-4.069,0;3.4921,-4.7138,0;5.0209,-3.4243,0;-.221,-2.4523,0;2.8852,-.4982,0;.207,2.5959,0;2.7277,-5.3585,0;-1.3377,-1.1283,0;-.4336,1.2149,0;.57,-3.1971,0;-.3132,-5.6428,0;1.9854,-3.707,0;1.1016,-6.1548,0;-2.132,-4.0641,0;-2.3962,-2.5876,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;4.3525,-2.528,0;5.3369,-2.3518,0;4.7566,-1.9477,0;6.1312,-3.2936,0;5.7916,-4.2342,0;6.4317,-3.9337,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;3.9341,-3.6868,0;4.5788,-4.4512,0;3.8144,-5.096,0;3.1697,-4.3316,0;
Duplicates	DB12671_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p0.sdf