CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12825_s0_p0 (10595)

Formula C₂₈H₄₅NO₅S

MW 507.73

InChIKey KPVIXBKIJXZQJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.49

logP 4.5671

PSA 135.15

MR 141.107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.3924

PM7_Total_Energy_ev -5886.19863

PM7_Electronic_Energy_ev -63185.52995

PM7_Dipole_Debye 6.9918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 478.52

PM7_COSMO_Volue_cubic_ang 635.62

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.485709351011863

OPENEYE_Name [(1~{R},2~{R},3~{S},4~{S},6~{R},7~{S},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},2~{R},4~{R})-4-amino-2-hydroxy-cyclohexyl]sulfanylacetate

SMILES C1(=O)CCC23C1C(C(CC2)C)(C(CC(C(C3C)O)(C=C)C)OC(=O)CSC4CCC(CC4O)N)C

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

InChI 1/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3

InChI_3D 1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27-,28-/m1/s1

AuxInfo 1/0/N:2,24,25,26,27,3,8,9,7,5,10,6,11,12,28,14,15,16,1,17,20,18,4,13,19,21,23,22,29,30,32,31,33,34,35/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s5;;;s8;s7;;;s1;s7;;s8s11;s11;s12;s15;s9s17;s3s12s19;s6s10s13s15;s13s14s18;s14;s15;s21;s23;s4;s16;d1;d4;s17;s19;s4s18;s20s28;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;/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;6.1721,-5.9837,0;5.1817,-5.812,0;1.3162,.8993,0;5.8758,-7.6932,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;6.5141,-6.9234,0;4.8853,-7.5215,0;1.3351,-1.4301,0;.4374,.9708,0;4.5333,-6.58,0;;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;2.7636,-4.4751,0;7.6442,-8.2596,0;4.6138,-.4745,0;1.1355,-3.8842,0;3.164,-7.8372,0;-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;6.6644,-5.8964,0;6.1711,-5.4837,0;5.3522,-5.342,0;4.7489,-5.5615,0;.8469,1.0718,0;1.4033,1.3917,0;5.7066,-8.1637,0;6.31,-7.9411,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;6.9466,-6.6725,0;4.8878,-8.0215,0;1.0327,-1.8283,0;.3874,1.4683,0;4.1015,-6.8321,0;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;2.3809,-4.7968,0;3.1463,-4.1533,0;7.475,-8.7301,0;8.1363,-8.1709,0;2.9963,-8.3082,0;-1.4669,1.7199,0;

Duplicates DB12825_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12825_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12825_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12825_s0_p0.sdf

Formula	C₂₈H₄₅NO₅S
MW	507.73
InChIKey	KPVIXBKIJXZQJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.49
logP	4.5671
PSA	135.15
MR	141.107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.3924
PM7_Total_Energy_ev	-5886.19863
PM7_Electronic_Energy_ev	-63185.52995
PM7_Dipole_Debye	6.9918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	478.52
PM7_COSMO_Volue_cubic_ang	635.62
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.485709351011863
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{S},6~{R},7~{S},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},2~{R},4~{R})-4-amino-2-hydroxy-cyclohexyl]sulfanylacetate
SMILES	C1(=O)CCC23C1C(C(CC2)C)(C(CC(C(C3C)O)(C=C)C)OC(=O)CSC4CCC(CC4O)N)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C[C@H]2O)N)[C@@]2(C)[C@H](C)CC[C@@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3
InChI_3D	1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27-,28-/m1/s1
AuxInfo	1/0/N:2,24,25,26,27,3,8,9,7,5,10,6,11,12,28,14,15,16,1,17,20,18,4,13,19,21,23,22,29,30,32,31,33,34,35/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s5;;;s8;s7;;;s1;s7;;s8s11;s11;s12;s15;s9s17;s3s12s19;s6s10s13s15;s13s14s18;s14;s15;s21;s23;s4;s16;d1;d4;s17;s19;s4s18;s20s28;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;/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;6.1721,-5.9837,0;5.1817,-5.812,0;1.3162,.8993,0;5.8758,-7.6932,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;6.5141,-6.9234,0;4.8853,-7.5215,0;1.3351,-1.4301,0;.4374,.9708,0;4.5333,-6.58,0;;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;2.7636,-4.4751,0;7.6442,-8.2596,0;4.6138,-.4745,0;1.1355,-3.8842,0;3.164,-7.8372,0;-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;6.6644,-5.8964,0;6.1711,-5.4837,0;5.3522,-5.342,0;4.7489,-5.5615,0;.8469,1.0718,0;1.4033,1.3917,0;5.7066,-8.1637,0;6.31,-7.9411,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;6.9466,-6.6725,0;4.8878,-8.0215,0;1.0327,-1.8283,0;.3874,1.4683,0;4.1015,-6.8321,0;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;2.3809,-4.7968,0;3.1463,-4.1533,0;7.475,-8.7301,0;8.1363,-8.1709,0;2.9963,-8.3082,0;-1.4669,1.7199,0;
Duplicates	DB12825_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12825_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12825_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12825_s0_p0.sdf