CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11468_p0 (9215)

Formula C₂₈H₄₇NO₄S

MW 493.74

InChIKey UURAUHCOJAIIRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.9679

PSA 92.14

MR 142.248

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.30886

PM7_Total_Energy_ev -5618.33866

PM7_Electronic_Energy_ev -60341.04997

PM7_Dipole_Debye 1.77281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 495.77

PM7_COSMO_Volue_cubic_ang 648.29

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 2.190361265485701

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate

SMILES C1(=O)CCC23C1C(C(CC2)C)(C(CC(C(C3C)O)(C=C)C)OC(=O)CSCCN(CC)CC)C

Canonical_SMILES CCN(CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)[C@H](C)CC2)C(=O)CC3)C)CC

InChI 1/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3

InChI_3D 1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1

AuxInfo 1/0/N:2,22,23,18,19,20,21,3,25,26,7,5,8,6,27,28,9,24,11,12,1,13,4,10,14,15,17,16,29,30,31,32,33,34/E:(2,3)(9,10)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s5;;s7;;s1;s7;;s9;s12;s3s9s14;s6s8s10s12;s10s11s13;s11;s12;s15;s17;;;s4;s22;s23;;s27;s25s26s27;d1;d4;s14;s4s13;s24s28;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:3.8746,.199,0;-2.3342,-.6034,0;-1.4239,-1.0174,0;2.1201,-3.7096,0;3.9908,1.2457,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;7.3069,-7.1877,0;4.6554,-9.4169,0;2.7636,-4.4751,0;6.3223,-7.3623,0;4.9965,-8.4768,0;4.6941,-6.7714,0;4.0506,-6.006,0;5.3376,-7.5368,0;4.6138,-.4745,0;1.1355,-3.8842,0;-1.2898,1.2523,0;2.4612,-2.7696,0;3.4071,-5.2405,0;-2.741,-.8941,0;-2.3825,-.1057,0;-1.3756,-1.515,0;4.148,1.7203,0;4.4793,1.1389,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.0327,-1.8283,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;7.2196,-6.6954,0;7.3942,-7.68,0;7.7993,-7.1004,0;5.1254,-9.5874,0;4.1854,-9.2463,0;4.4848,-9.8869,0;3.1463,-4.1533,0;2.3809,-4.7968,0;6.4096,-7.8546,0;6.235,-6.8699,0;4.5265,-8.3063,0;5.4665,-8.6474,0;5.0769,-6.4496,0;4.3114,-7.0931,0;3.6679,-6.3277,0;4.4333,-5.6842,0;-1.4669,1.7199,0;

Duplicates DB11468_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11468_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11468_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11468_p0.sdf

Formula	C₂₈H₄₇NO₄S
MW	493.74
InChIKey	UURAUHCOJAIIRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.9679
PSA	92.14
MR	142.248
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.30886
PM7_Total_Energy_ev	-5618.33866
PM7_Electronic_Energy_ev	-60341.04997
PM7_Dipole_Debye	1.77281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	495.77
PM7_COSMO_Volue_cubic_ang	648.29
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	2.190361265485701
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
SMILES	C1(=O)CCC23C1C(C(CC2)C)(C(CC(C(C3C)O)(C=C)C)OC(=O)CSCCN(CC)CC)C
Canonical_SMILES	CCN(CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)[C@H](C)CC2)C(=O)CC3)C)CC
InChI	1/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3
InChI_3D	1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1
AuxInfo	1/0/N:2,22,23,18,19,20,21,3,25,26,7,5,8,6,27,28,9,24,11,12,1,13,4,10,14,15,17,16,29,30,31,32,33,34/E:(2,3)(9,10)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s5;;s7;;s1;s7;;s9;s12;s3s9s14;s6s8s10s12;s10s11s13;s11;s12;s15;s17;;;s4;s22;s23;;s27;s25s26s27;d1;d4;s14;s4s13;s24s28;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:3.8746,.199,0;-2.3342,-.6034,0;-1.4239,-1.0174,0;2.1201,-3.7096,0;3.9908,1.2457,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;7.3069,-7.1877,0;4.6554,-9.4169,0;2.7636,-4.4751,0;6.3223,-7.3623,0;4.9965,-8.4768,0;4.6941,-6.7714,0;4.0506,-6.006,0;5.3376,-7.5368,0;4.6138,-.4745,0;1.1355,-3.8842,0;-1.2898,1.2523,0;2.4612,-2.7696,0;3.4071,-5.2405,0;-2.741,-.8941,0;-2.3825,-.1057,0;-1.3756,-1.515,0;4.148,1.7203,0;4.4793,1.1389,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.0327,-1.8283,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;7.2196,-6.6954,0;7.3942,-7.68,0;7.7993,-7.1004,0;5.1254,-9.5874,0;4.1854,-9.2463,0;4.4848,-9.8869,0;3.1463,-4.1533,0;2.3809,-4.7968,0;6.4096,-7.8546,0;6.235,-6.8699,0;4.5265,-8.3063,0;5.4665,-8.6474,0;5.0769,-6.4496,0;4.3114,-7.0931,0;3.6679,-6.3277,0;4.4333,-5.6842,0;-1.4669,1.7199,0;
Duplicates	DB11468_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11468_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11468_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11468_p0.sdf