CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16085 (12818)

Formula C₂₇H₃₇NO₄S

MW 471.65

InChIKey GKRBCKDGBDUAIQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.26

logP 6.5103

PSA 95.08

MR 139.125

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.02944

PM7_Total_Energy_ev -5361.46324

PM7_Electronic_Energy_ev -52537.15519

PM7_Dipole_Debye 4.91698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 463.31

PM7_COSMO_Volue_cubic_ang 626.45

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 3.0568602435150876

OPENEYE_Name isopropyl 5-[3-[(2~{S})-1-[4-[(1~{S})-1-hydroxyhexyl]phenyl]-5-oxo-pyrrolidin-2-yl]propyl]thiophene-2-carboxylate

SMILES c1cc(ccc1C(CCCCC)O)N2C(=O)CCC2CCCc3ccc(s3)C(=O)OC(C)C

Canonical_SMILES CCCCC[C@@H](c1ccc(cc1)N1[C@@H](CCCc2ccc(s2)C(=O)OC(C)C)CCC1=O)O

InChI 1/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3

InChI_3D 1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1

AuxInfo 1/0/N:16,17,18,21,23,24,22,20,19,25,1,2,3,4,14,6,5,13,27,7,15,8,10,26,9,11,12,28,31,29,30,32,33/E:(2,3)(11,12)(13,14)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;s11;s13;s14;;;;s10;s15;s16;s19s20;s21;s23;s24;s7s25;s17s18;s8s11s15;d11;d12;s26;s12s27;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;/rC:1.3633,4.8068,0;-.3717,4.8042,0;1.3648,3.8016,0;-.3702,3.799,0;6.3726,.6251,0;5.7022,1.3691,0;.4951,5.303,0;.4981,3.2926,0;5.8707,-.2397,0;4.7864,.9636,0;-.3065,.9518,0;6.2781,-1.153,0;;1.0015,0,0;1.3133,.9518,0;.4859,11.303,0;7.0116,-2.4683,0;5.1851,-3.2831,0;3.9209,1.4646,0;2.1899,2.4664,0;.4874,10.303,0;3.0554,1.9655,0;.4889,9.303,0;.4905,8.303,0;.492,7.303,0;.4935,6.303,0;6.0983,-2.8757,0;.5008,1.5426,0;-1.2577,1.2604,0;7.2727,-1.2568,0;-.5065,6.3015,0;5.6909,-1.9624,0;4.8913,-.0354,0;1.7956,5.0581,0;-.8047,5.0541,0;1.799,3.5536,0;-.8035,3.5496,0;6.8699,.6769,0;5.8066,1.8581,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;-.0141,11.3022,0;.4851,11.803,0;.9859,11.3038,0;7.2153,-2.9249,0;6.8078,-2.0116,0;7.4682,-2.2645,0;4.9814,-2.8265,0;5.3888,-3.7397,0;4.7285,-3.4868,0;3.6704,1.0318,0;4.1714,1.8973,0;2.4404,2.8992,0;1.7572,2.7169,0;.9874,10.3038,0;-.0126,10.3022,0;2.8049,1.5327,0;3.3059,2.3982,0;.9889,9.3038,0;-.0111,9.3022,0;.9905,8.3038,0;-.0095,8.3022,0;.992,7.3038,0;-.008,7.3022,0;.9935,6.3038,0;6.302,-3.3323,0;-.7571,6.7341,0;

Duplicates DB16085

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16085.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16085.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16085.sdf

Formula	C₂₇H₃₇NO₄S
MW	471.65
InChIKey	GKRBCKDGBDUAIQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.26
logP	6.5103
PSA	95.08
MR	139.125
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.02944
PM7_Total_Energy_ev	-5361.46324
PM7_Electronic_Energy_ev	-52537.15519
PM7_Dipole_Debye	4.91698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	463.31
PM7_COSMO_Volue_cubic_ang	626.45
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	3.0568602435150876
OPENEYE_Name	isopropyl 5-[3-[(2~{S})-1-[4-[(1~{S})-1-hydroxyhexyl]phenyl]-5-oxo-pyrrolidin-2-yl]propyl]thiophene-2-carboxylate
SMILES	c1cc(ccc1C(CCCCC)O)N2C(=O)CCC2CCCc3ccc(s3)C(=O)OC(C)C
Canonical_SMILES	CCCCC[C@@H](c1ccc(cc1)N1[C@@H](CCCc2ccc(s2)C(=O)OC(C)C)CCC1=O)O
InChI	1/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3
InChI_3D	1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1
AuxInfo	1/0/N:16,17,18,21,23,24,22,20,19,25,1,2,3,4,14,6,5,13,27,7,15,8,10,26,9,11,12,28,31,29,30,32,33/E:(2,3)(11,12)(13,14)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;s11;s13;s14;;;;s10;s15;s16;s19s20;s21;s23;s24;s7s25;s17s18;s8s11s15;d11;d12;s26;s12s27;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;/rC:1.3633,4.8068,0;-.3717,4.8042,0;1.3648,3.8016,0;-.3702,3.799,0;6.3726,.6251,0;5.7022,1.3691,0;.4951,5.303,0;.4981,3.2926,0;5.8707,-.2397,0;4.7864,.9636,0;-.3065,.9518,0;6.2781,-1.153,0;;1.0015,0,0;1.3133,.9518,0;.4859,11.303,0;7.0116,-2.4683,0;5.1851,-3.2831,0;3.9209,1.4646,0;2.1899,2.4664,0;.4874,10.303,0;3.0554,1.9655,0;.4889,9.303,0;.4905,8.303,0;.492,7.303,0;.4935,6.303,0;6.0983,-2.8757,0;.5008,1.5426,0;-1.2577,1.2604,0;7.2727,-1.2568,0;-.5065,6.3015,0;5.6909,-1.9624,0;4.8913,-.0354,0;1.7956,5.0581,0;-.8047,5.0541,0;1.799,3.5536,0;-.8035,3.5496,0;6.8699,.6769,0;5.8066,1.8581,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;-.0141,11.3022,0;.4851,11.803,0;.9859,11.3038,0;7.2153,-2.9249,0;6.8078,-2.0116,0;7.4682,-2.2645,0;4.9814,-2.8265,0;5.3888,-3.7397,0;4.7285,-3.4868,0;3.6704,1.0318,0;4.1714,1.8973,0;2.4404,2.8992,0;1.7572,2.7169,0;.9874,10.3038,0;-.0126,10.3022,0;2.8049,1.5327,0;3.3059,2.3982,0;.9889,9.3038,0;-.0111,9.3022,0;.9905,8.3038,0;-.0095,8.3022,0;.992,7.3038,0;-.008,7.3022,0;.9935,6.3038,0;6.302,-3.3323,0;-.7571,6.7341,0;
Duplicates	DB16085
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16085.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16085.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16085.sdf