CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01256_p0 (1483)

Formula C₃₀H₄₇NO₄S

MW 517.77

InChIKey STZYTFJPGGDRJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

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 2

XLogP3 0

XLogP 5.29

logP 5.1892

PSA 92.14

MR 151.549

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.55451

PM7_Total_Energy_ev -5864.0896

PM7_Electronic_Energy_ev -64469.95663

PM7_Dipole_Debye 3.3046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 494.77

PM7_COSMO_Volue_cubic_ang 658.49

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.2385

PM7_Electronigativity_ev 4.2385

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.0819193707266197

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-[[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]acetate

SMILES C1(=O)CCC23C1C(C(CC2)C)(C(CC(C(C3C)O)(C=C)C)OC(=O)CSC4CC5CCC(C4)N5C)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3

InChI_3D 1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1

AuxInfo 1/0/N:2,25,26,27,28,29,3,8,9,7,5,10,6,11,12,13,30,15,16,17,18,21,1,19,4,14,20,22,24,23,31,32,33,34,35,36/E:(8,9)(14,15)(20,21)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s5;;;s8;s7;;;;s1;s7;;s8s11;s9s12;s13;s16;s11s12;s3s13s20;s6s10s14s16;s14s15s19;s15;s16;s22;s24;;s4;s17s18s29;d1;d4;s20;s4s19;s21s30;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;/rC:6.2353,1.9064,0;1.5635,6.0738,0;1.8466,5.1147,0;2.1323,.6732,0;7.1025,2.504,0;6.8022,3.5132,0;4.0497,4.1044,0;-3.2953,1.6952,0;-3.668,.7672,0;5.0895,4.2987,0;-.3508,1.7098,0;-.8184,.9864,0;3.041,3.7769,0;5.3992,2.5466,0;3.7022,3.111,0;5.4984,4.5075,0;-1.6002,2.4331,0;-2.1336,1.3957,0;3.3412,2.7591,0;4.5681,5.0097,0;;3.5479,4.7046,0;5.7495,3.5396,0;4.3595,2.3522,0;2.5971,1.754,0;5.9234,6.2051,0;3.5209,5.7043,0;4.1888,.6106,0;-2.0701,4.8241,0;1.9751,-.3144,0;-1.9728,3.8288,0;6.2103,.9068,0;1.3556,1.3031,0;3.6499,6.4995,0;3.0662,1.0309,0;.9876,-.1572,0;1.908,6.4361,0;1.0774,6.1909,0;1.5021,4.7523,0;7.5642,2.6959,0;7.3417,2.0649,0;6.7623,4.0116,0;7.2937,3.6049,0;3.5563,4.1854,0;4.0442,4.6044,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;4.9125,4.7663,0;5.5186,4.5552,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;2.6143,3.5163,0;2.6791,4.1218,0;5.074,2.9263,0;3.2658,3.3551,0;5.9984,4.5096,0;-1.2032,2.7371,0;-2.1118,.8962,0;2.8423,2.7269,0;4.9113,5.3732,0;-.2476,-.4344,0;2.9848,1.4383,0;2.2094,2.0698,0;2.2814,1.3663,0;5.4384,6.3265,0;6.4085,6.0836,0;6.0449,6.6901,0;3.0211,5.6908,0;4.0207,5.7178,0;3.5074,6.2041,0;4.6864,.5618,0;3.6912,.6593,0;4.1401,.113,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;1.8966,-.8081,0;2.4689,-.3929,0;3.8874,6.9395,0;

Duplicates DB01256_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01256_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01256_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01256_p0.sdf

Formula	C₃₀H₄₇NO₄S
MW	517.77
InChIKey	STZYTFJPGGDRJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
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	2
XLogP3	0
XLogP	5.29
logP	5.1892
PSA	92.14
MR	151.549
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.55451
PM7_Total_Energy_ev	-5864.0896
PM7_Electronic_Energy_ev	-64469.95663
PM7_Dipole_Debye	3.3046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	494.77
PM7_COSMO_Volue_cubic_ang	658.49
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.2385
PM7_Electronigativity_ev	4.2385
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.0819193707266197
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-[[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]acetate
SMILES	C1(=O)CCC23C1C(C(CC2)C)(C(CC(C(C3C)O)(C=C)C)OC(=O)CSC4CC5CCC(C4)N5C)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3
InChI_3D	1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1
AuxInfo	1/0/N:2,25,26,27,28,29,3,8,9,7,5,10,6,11,12,13,30,15,16,17,18,21,1,19,4,14,20,22,24,23,31,32,33,34,35,36/E:(8,9)(14,15)(20,21)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s5;;;s8;s7;;;;s1;s7;;s8s11;s9s12;s13;s16;s11s12;s3s13s20;s6s10s14s16;s14s15s19;s15;s16;s22;s24;;s4;s17s18s29;d1;d4;s20;s4s19;s21s30;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;/rC:6.2353,1.9064,0;1.5635,6.0738,0;1.8466,5.1147,0;2.1323,.6732,0;7.1025,2.504,0;6.8022,3.5132,0;4.0497,4.1044,0;-3.2953,1.6952,0;-3.668,.7672,0;5.0895,4.2987,0;-.3508,1.7098,0;-.8184,.9864,0;3.041,3.7769,0;5.3992,2.5466,0;3.7022,3.111,0;5.4984,4.5075,0;-1.6002,2.4331,0;-2.1336,1.3957,0;3.3412,2.7591,0;4.5681,5.0097,0;;3.5479,4.7046,0;5.7495,3.5396,0;4.3595,2.3522,0;2.5971,1.754,0;5.9234,6.2051,0;3.5209,5.7043,0;4.1888,.6106,0;-2.0701,4.8241,0;1.9751,-.3144,0;-1.9728,3.8288,0;6.2103,.9068,0;1.3556,1.3031,0;3.6499,6.4995,0;3.0662,1.0309,0;.9876,-.1572,0;1.908,6.4361,0;1.0774,6.1909,0;1.5021,4.7523,0;7.5642,2.6959,0;7.3417,2.0649,0;6.7623,4.0116,0;7.2937,3.6049,0;3.5563,4.1854,0;4.0442,4.6044,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;4.9125,4.7663,0;5.5186,4.5552,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;2.6143,3.5163,0;2.6791,4.1218,0;5.074,2.9263,0;3.2658,3.3551,0;5.9984,4.5096,0;-1.2032,2.7371,0;-2.1118,.8962,0;2.8423,2.7269,0;4.9113,5.3732,0;-.2476,-.4344,0;2.9848,1.4383,0;2.2094,2.0698,0;2.2814,1.3663,0;5.4384,6.3265,0;6.4085,6.0836,0;6.0449,6.6901,0;3.0211,5.6908,0;4.0207,5.7178,0;3.5074,6.2041,0;4.6864,.5618,0;3.6912,.6593,0;4.1401,.113,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;1.8966,-.8081,0;2.4689,-.3929,0;3.8874,6.9395,0;
Duplicates	DB01256_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01256_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01256_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01256_p0.sdf