CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12977 (10744)

Formula C₂₆H₃₅NO₅S

MW 473.63

InChIKey MSIIJNOQQWRTFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.7042

PSA 104.31

MR 135.403

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.79674

PM7_Total_Energy_ev -5506.05847

PM7_Electronic_Energy_ev -52260.32862

PM7_Dipole_Debye 3.09691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 470.57

PM7_COSMO_Volue_cubic_ang 606.41

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 3.065421459141367

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

SMILES c1cc(ccc1C(CCCCC)O)N2C(=O)CCC2COCc3ccc(s3)C(=O)OC(C)C

Canonical_SMILES CCCCC[C@@H](c1ccc(cc1)N1[C@@H](COCc2ccc(s2)C(=O)OC(C)C)CCC1=O)O

InChI 1/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3

InChI_3D 1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1

AuxInfo 1/0/N:16,17,18,21,22,23,24,1,2,3,4,14,6,5,13,20,19,26,7,8,15,10,25,9,11,12,27,30,28,29,32,31,33/E:(2,3)(8,9)(10,11)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;s11;s13;s14;;;;s10;s15;s16;s21;s22;s23;s7s24;s17s18;s8s11s15;d11;d12;s25;s12s26;s19s20;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;s26;s30;/rC:1.3633,4.8068,0;-.3717,4.8042,0;1.3648,3.8016,0;-.3702,3.799,0;5.9969,-.024,0;5.3265,.72,0;.4951,5.303,0;.4981,3.2926,0;5.495,-.8889,0;4.4107,.3145,0;-.3065,.9518,0;5.9024,-1.8021,0;;1.0015,0,0;1.3133,.9518,0;.4859,11.303,0;6.6359,-3.1174,0;4.8094,-3.9322,0;3.5452,.8154,0;1.8142,1.8173,0;.4874,10.303,0;.4889,9.303,0;.4905,8.303,0;.492,7.303,0;.4935,6.303,0;5.7226,-3.5248,0;.5008,1.5426,0;-1.2577,1.2604,0;6.897,-1.9059,0;-.5065,6.3015,0;5.3152,-2.6116,0;2.6797,1.3164,0;4.5157,-.6846,0;1.7956,5.0581,0;-.8047,5.0541,0;1.799,3.5536,0;-.8035,3.5496,0;6.4942,.0277,0;5.4309,1.209,0;.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;6.8396,-3.574,0;6.4322,-2.6607,0;7.0925,-2.9137,0;4.6057,-3.4756,0;5.0131,-4.3888,0;4.3528,-4.1359,0;3.2947,.3827,0;3.7957,1.2482,0;2.0647,2.25,0;1.3815,2.0678,0;.9874,10.3038,0;-.0126,10.3022,0;.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;5.9263,-3.9814,0;-.7571,6.7341,0;

Duplicates DB12977

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12977.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12977.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12977.sdf

Formula	C₂₆H₃₅NO₅S
MW	473.63
InChIKey	MSIIJNOQQWRTFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.7042
PSA	104.31
MR	135.403
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.79674
PM7_Total_Energy_ev	-5506.05847
PM7_Electronic_Energy_ev	-52260.32862
PM7_Dipole_Debye	3.09691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	470.57
PM7_COSMO_Volue_cubic_ang	606.41
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	3.065421459141367
OPENEYE_Name	isopropyl 5-[[(2~{R})-1-[4-[(1~{S})-1-hydroxyhexyl]phenyl]-5-oxo-pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
SMILES	c1cc(ccc1C(CCCCC)O)N2C(=O)CCC2COCc3ccc(s3)C(=O)OC(C)C
Canonical_SMILES	CCCCC[C@@H](c1ccc(cc1)N1[C@@H](COCc2ccc(s2)C(=O)OC(C)C)CCC1=O)O
InChI	1/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3
InChI_3D	1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1
AuxInfo	1/0/N:16,17,18,21,22,23,24,1,2,3,4,14,6,5,13,20,19,26,7,8,15,10,25,9,11,12,27,30,28,29,32,31,33/E:(2,3)(8,9)(10,11)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;s11;s13;s14;;;;s10;s15;s16;s21;s22;s23;s7s24;s17s18;s8s11s15;d11;d12;s25;s12s26;s19s20;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;s26;s30;/rC:1.3633,4.8068,0;-.3717,4.8042,0;1.3648,3.8016,0;-.3702,3.799,0;5.9969,-.024,0;5.3265,.72,0;.4951,5.303,0;.4981,3.2926,0;5.495,-.8889,0;4.4107,.3145,0;-.3065,.9518,0;5.9024,-1.8021,0;;1.0015,0,0;1.3133,.9518,0;.4859,11.303,0;6.6359,-3.1174,0;4.8094,-3.9322,0;3.5452,.8154,0;1.8142,1.8173,0;.4874,10.303,0;.4889,9.303,0;.4905,8.303,0;.492,7.303,0;.4935,6.303,0;5.7226,-3.5248,0;.5008,1.5426,0;-1.2577,1.2604,0;6.897,-1.9059,0;-.5065,6.3015,0;5.3152,-2.6116,0;2.6797,1.3164,0;4.5157,-.6846,0;1.7956,5.0581,0;-.8047,5.0541,0;1.799,3.5536,0;-.8035,3.5496,0;6.4942,.0277,0;5.4309,1.209,0;.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;6.8396,-3.574,0;6.4322,-2.6607,0;7.0925,-2.9137,0;4.6057,-3.4756,0;5.0131,-4.3888,0;4.3528,-4.1359,0;3.2947,.3827,0;3.7957,1.2482,0;2.0647,2.25,0;1.3815,2.0678,0;.9874,10.3038,0;-.0126,10.3022,0;.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;5.9263,-3.9814,0;-.7571,6.7341,0;
Duplicates	DB12977
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12977.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12977.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12977.sdf