CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12065 (9796)

Formula C₃₀H₄₁NO₆S

MW 543.72

InChIKey MUICUPWICXUNRS-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.1

logP 5.4025

PSA 124.54

MR 150.861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.8039

PM7_Total_Energy_ev -6372.98556

PM7_Electronic_Energy_ev -64402.25154

PM7_Dipole_Debye 5.25346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 555.92

PM7_COSMO_Volue_cubic_ang 678.28

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 3.3853304674905966

OPENEYE_Name 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3~{S})-tetrahydrofuran-3-yl]oxymethyl]cyclohexyl]-[(1~{R})-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid

SMILES C(#CC(C)(C)C)c1cc(c(s1)C(=O)O)N(C(=O)C2CC=C(CC2)C)C3CCC(CC3)(COC4CCOC4)O

Canonical_SMILES CC1=CC[C@@H](CC1)C(=O)N(c1cc(sc1C(=O)O)C#CC(C)(C)C)[C@@H]1CC[C@@](CC1)(O)CO[C@@H]1COCC1

InChI 1/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22-,23-,30+/m0/s1

AuxInfo 1/1/N:25,26,27,28,7,12,11,13,14,15,1,18,2,16,17,19,3,20,29,8,21,22,23,4,5,6,10,9,30,24,31,33,32,35,36,34,37,38/E:(2,3,4)(9,10)(14,15)(33,34)/F:25,26,27,28,7,12,11,13,14,15,1,18,2,16,17,19,3,20,29,8,21,22,23,4,5,6,10,9,30,24,31,33,35,32,36,34,37,38/E:(2,3,4)(9,10)(14,15)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1d3;s3;d5;;d7;s6;;s7;s8;s12;;;s14;s15;;s18;;s10s11s13;s14s15;s18s20;s16s17;s8;;;;s24;s2s26s27s28;s5s10s22;d9;d10;s19s20;s9;s24;s23s29;s4s6;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-.9858,-3.5948,0;-1.9556,-3.3508,0;2.2648,1.2595,0;1.1805,-1.7228,0;-.2881,-2.8712,0;-2.2348,-2.3906,0;-1.537,-1.6669,0;4.2266,-.1881,0;3.256,-1.6263,0;5.0598,-.7504,0;4.0893,-2.1886,0;10.4213,-.9627,0;11.0097,-1.7713,0;9.4708,-2.277,0;-.5602,-1.9036,0;3.3289,-.6289,0;9.4699,-1.2754,0;4.9954,-1.7535,0;-2.6497,-4.0707,0;-3.4687,.9265,0;-4.1112,2.1863,0;-2.8514,2.8289,0;6.7355,-1.5676,0;-3.1601,1.8777,0;1.5883,-.8097,0;3.007,.5893,0;1.7673,-2.5325,0;10.4272,-2.5846,0;2.4741,2.2373,0;5.474,-3.4368,0;7.7298,-1.4613,0;.5008,1.5426,0;-.2944,-.4041,0;-.8483,-4.0756,0;.0053,-3.2761,0;.162,-2.6535,0;-2.5294,-1.9866,0;-2.6836,-2.6109,0;-1.3358,-1.2092,0;-1.9523,-1.3885,0;3.932,.2159,0;4.5737,.1718,0;3.0521,-2.0828,0;2.7712,-1.5043,0;5.2624,-.2933,0;5.5454,-.8696,0;4.3815,-2.5943,0;3.7411,-2.5475,0;10.2169,-.5065,0;10.854,-.712,0;11.3803,-1.4357,0;11.3828,-2.1041,0;9.368,-2.7663,0;8.9735,-2.2255,0;-.5266,-1.4047,0;3.1908,-.1484,0;9.3647,-.7866,0;-3.0096,-3.7236,0;-2.2898,-4.4178,0;-2.9968,-4.4306,0;-2.9931,.7722,0;-3.9443,1.0808,0;-3.623,.4509,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-4.5868,2.3406,0;-3.327,2.9832,0;-2.3758,2.6745,0;-2.6971,3.3045,0;6.6823,-1.0704,0;6.7886,-2.0647,0;2.9498,2.3912,0;5.9589,-3.5588,0;

Duplicates DB12065

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12065.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12065.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12065.sdf

Formula	C₃₀H₄₁NO₆S
MW	543.72
InChIKey	MUICUPWICXUNRS-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.1
logP	5.4025
PSA	124.54
MR	150.861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.8039
PM7_Total_Energy_ev	-6372.98556
PM7_Electronic_Energy_ev	-64402.25154
PM7_Dipole_Debye	5.25346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	555.92
PM7_COSMO_Volue_cubic_ang	678.28
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	3.3853304674905966
OPENEYE_Name	5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3~{S})-tetrahydrofuran-3-yl]oxymethyl]cyclohexyl]-[(1~{R})-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid
SMILES	C(#CC(C)(C)C)c1cc(c(s1)C(=O)O)N(C(=O)C2CC=C(CC2)C)C3CCC(CC3)(COC4CCOC4)O
Canonical_SMILES	CC1=CC[C@@H](CC1)C(=O)N(c1cc(sc1C(=O)O)C#CC(C)(C)C)[C@@H]1CC[C@@](CC1)(O)CO[C@@H]1COCC1
InChI	1/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22-,23-,30+/m0/s1
AuxInfo	1/1/N:25,26,27,28,7,12,11,13,14,15,1,18,2,16,17,19,3,20,29,8,21,22,23,4,5,6,10,9,30,24,31,33,32,35,36,34,37,38/E:(2,3,4)(9,10)(14,15)(33,34)/F:25,26,27,28,7,12,11,13,14,15,1,18,2,16,17,19,3,20,29,8,21,22,23,4,5,6,10,9,30,24,31,33,35,32,36,34,37,38/E:(2,3,4)(9,10)(14,15)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1d3;s3;d5;;d7;s6;;s7;s8;s12;;;s14;s15;;s18;;s10s11s13;s14s15;s18s20;s16s17;s8;;;;s24;s2s26s27s28;s5s10s22;d9;d10;s19s20;s9;s24;s23s29;s4s6;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-.9858,-3.5948,0;-1.9556,-3.3508,0;2.2648,1.2595,0;1.1805,-1.7228,0;-.2881,-2.8712,0;-2.2348,-2.3906,0;-1.537,-1.6669,0;4.2266,-.1881,0;3.256,-1.6263,0;5.0598,-.7504,0;4.0893,-2.1886,0;10.4213,-.9627,0;11.0097,-1.7713,0;9.4708,-2.277,0;-.5602,-1.9036,0;3.3289,-.6289,0;9.4699,-1.2754,0;4.9954,-1.7535,0;-2.6497,-4.0707,0;-3.4687,.9265,0;-4.1112,2.1863,0;-2.8514,2.8289,0;6.7355,-1.5676,0;-3.1601,1.8777,0;1.5883,-.8097,0;3.007,.5893,0;1.7673,-2.5325,0;10.4272,-2.5846,0;2.4741,2.2373,0;5.474,-3.4368,0;7.7298,-1.4613,0;.5008,1.5426,0;-.2944,-.4041,0;-.8483,-4.0756,0;.0053,-3.2761,0;.162,-2.6535,0;-2.5294,-1.9866,0;-2.6836,-2.6109,0;-1.3358,-1.2092,0;-1.9523,-1.3885,0;3.932,.2159,0;4.5737,.1718,0;3.0521,-2.0828,0;2.7712,-1.5043,0;5.2624,-.2933,0;5.5454,-.8696,0;4.3815,-2.5943,0;3.7411,-2.5475,0;10.2169,-.5065,0;10.854,-.712,0;11.3803,-1.4357,0;11.3828,-2.1041,0;9.368,-2.7663,0;8.9735,-2.2255,0;-.5266,-1.4047,0;3.1908,-.1484,0;9.3647,-.7866,0;-3.0096,-3.7236,0;-2.2898,-4.4178,0;-2.9968,-4.4306,0;-2.9931,.7722,0;-3.9443,1.0808,0;-3.623,.4509,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-4.5868,2.3406,0;-3.327,2.9832,0;-2.3758,2.6745,0;-2.6971,3.3045,0;6.6823,-1.0704,0;6.7886,-2.0647,0;2.9498,2.3912,0;5.9589,-3.5588,0;
Duplicates	DB12065
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12065.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12065.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12065.sdf