CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03557_s0 (3838)

Formula C₃₂H₄₁F₄N₅O₁₃P₂S

MW 873.71

InChIKey JNKZDIBIDJQPGC-JIYIVCGINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 57

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 33

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 18

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 0.51

logP 3.2105

PSA 370.27

MR 194.105

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -898.99429

PM7_Total_Energy_ev -11653.56885

PM7_Electronic_Energy_ev -143142.85393

PM7_Dipole_Debye 4.07517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 584.28

PM7_COSMO_Volue_cubic_ang 963.05

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 2.8813803346265763

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-[[6-[[(1~{S})-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-oxo-butanoic acid

SMILES c1cc(ccc1CC(=O)NC(C(=O)NC(C(=O)NCCCCCC(=O)NC(C(=O)N)CS)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)CC(=O)O)C(F)(F)P(=O)(O)O

Canonical_SMILES SC[C@H](C(=O)N)NC(=O)CCCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)CC(=O)O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F

InChI 1/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/f/h38-41,44,49-50,52-53H,37H2

InChI_3D 1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23-,24+/m0/s1

AuxInfo 1/1/N:24,23,25,21,3,4,1,2,7,8,5,6,26,20,19,22,27,10,9,12,11,29,30,28,14,13,18,15,16,17,32,31,53,54,51,52,33,34,35,36,37,39,38,43,46,40,41,42,45,49,50,44,47,48,56,55,57/E:(5,6)(7,8)(9,10)(11,12)(33,34)(35,36)(44,45)(49,50,51)(52,53,54)/F:24,23,25,21,3,4,1,2,7,8,5,6,26,20,19,22,27,10,9,12,11,29,30,28,14,13,18,15,16,17,32,31,53,54,51,52,33,34,35,36,37,39,38,46,43,40,41,42,49,50,45,47,48,44,56,55,57/E:(5,6)(7,8)(9,10)(11,12)(33,34)(35,36)(49,50)(52,53)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOFFFFPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s9s13;s10;s14;s18;s21;s23;s24;s25;;s15s27;s16s20;s17s22;s11;s12;s15;s16s26;s13s30;s14s28;s17s29;d13;d14;d15;d16;d17;d18;;;s18;;;;;s31;s31;s32;s32;s31d44s47s48;s32d45s49s50;s27;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s33;s34;s35;s36;s37;s46;s47;s48;s49;s50;s57;/rC:-.8675,.4975,0;.8675,.4975,0;-2.4975,-5.1325,0;-2.4975,-6.8675,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5027,-5.1325,0;-3.5027,-6.8675,0;;-2,-6,0;0,2.0104,0;-4.0104,-6,0;0,-2,0;-1.5,-12.0622,0;-.634,-14.2942,0;1,-6,0;.866,-4.5,0;2.866,-3.5,0;0,-1,0;-1,-6,0;-1,-11.1962,0;1.866,-3.5,0;-.5,-10.3301,0;0,-9.4641,0;.5,-8.5981,0;1,-7.7321,0;-2.366,-13.2942,0;-1.5,-13.7942,0;0,-6,0;.866,-3.5,0;0,3.0104,0;-5.0104,-6,0;-.634,-15.2942,0;1.5,-6.866,0;.866,-2.5,0;-1,-12.9282,0;0,-5,0;-.866,-2.5,0;-2.5,-12.0622,0;.2321,-13.7942,0;1.5,-5.134,0;1.7321,-5,0;3.366,-2.634,0;-1,4.0104,0;-6.0104,-5,0;3.366,-4.366,0;1,4.0104,0;0,5.0104,0;-6.0104,-7,0;-7.0104,-6,0;-1,3.0104,0;1,3.0104,0;-5.0104,-5,0;-5.0104,-7,0;0,4.0104,0;-6.0104,-6,0;-3.2321,-12.7942,0;-1.3001,.2469,0;1.3001,.2469,0;-2.2469,-4.6999,0;-2.2469,-7.3001,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7514,-4.6988,0;-3.7514,-7.3012,0;.5,-1,0;-.5,-1,0;-1,-6.5,0;-1,-5.5,0;-1.433,-10.9462,0;-.567,-11.4462,0;1.866,-3,0;1.866,-4,0;-.933,-10.0801,0;-.067,-10.5801,0;-.433,-9.2141,0;.433,-9.7141,0;.067,-8.3481,0;.933,-8.8481,0;.567,-7.4821,0;1.433,-7.9821,0;-2.616,-13.7272,0;-2.116,-12.8612,0;-1.75,-14.2272,0;0,-6.5,0;.366,-3.5,0;-1.067,-15.5442,0;-.201,-15.5442,0;2,-6.866,0;1.299,-2.25,0;-.5,-12.9282,0;-.433,-4.75,0;3.866,-4.366,0;1.25,4.4434,0;-.433,5.2604,0;-6.4434,-7.25,0;-7.2604,-5.567,0;-3.6651,-13.0442,0;

Duplicates DB03557_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03557_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03557_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03557_s0.sdf

Formula	C₃₂H₄₁F₄N₅O₁₃P₂S
MW	873.71
InChIKey	JNKZDIBIDJQPGC-JIYIVCGINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	57
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	33
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	18
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	0.51
logP	3.2105
PSA	370.27
MR	194.105
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-898.99429
PM7_Total_Energy_ev	-11653.56885
PM7_Electronic_Energy_ev	-143142.85393
PM7_Dipole_Debye	4.07517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	584.28
PM7_COSMO_Volue_cubic_ang	963.05
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	2.8813803346265763
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-[[6-[[(1~{S})-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-oxo-butanoic acid
SMILES	c1cc(ccc1CC(=O)NC(C(=O)NC(C(=O)NCCCCCC(=O)NC(C(=O)N)CS)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)CC(=O)O)C(F)(F)P(=O)(O)O
Canonical_SMILES	SC[C@H](C(=O)N)NC(=O)CCCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)CC(=O)O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F
InChI	1/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/f/h38-41,44,49-50,52-53H,37H2
InChI_3D	1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23-,24+/m0/s1
AuxInfo	1/1/N:24,23,25,21,3,4,1,2,7,8,5,6,26,20,19,22,27,10,9,12,11,29,30,28,14,13,18,15,16,17,32,31,53,54,51,52,33,34,35,36,37,39,38,43,46,40,41,42,45,49,50,44,47,48,56,55,57/E:(5,6)(7,8)(9,10)(11,12)(33,34)(35,36)(44,45)(49,50,51)(52,53,54)/F:24,23,25,21,3,4,1,2,7,8,5,6,26,20,19,22,27,10,9,12,11,29,30,28,14,13,18,15,16,17,32,31,53,54,51,52,33,34,35,36,37,39,38,46,43,40,41,42,49,50,45,47,48,44,56,55,57/E:(5,6)(7,8)(9,10)(11,12)(33,34)(35,36)(49,50)(52,53)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOFFFFPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s9s13;s10;s14;s18;s21;s23;s24;s25;;s15s27;s16s20;s17s22;s11;s12;s15;s16s26;s13s30;s14s28;s17s29;d13;d14;d15;d16;d17;d18;;;s18;;;;;s31;s31;s32;s32;s31d44s47s48;s32d45s49s50;s27;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s33;s34;s35;s36;s37;s46;s47;s48;s49;s50;s57;/rC:-.8675,.4975,0;.8675,.4975,0;-2.4975,-5.1325,0;-2.4975,-6.8675,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5027,-5.1325,0;-3.5027,-6.8675,0;;-2,-6,0;0,2.0104,0;-4.0104,-6,0;0,-2,0;-1.5,-12.0622,0;-.634,-14.2942,0;1,-6,0;.866,-4.5,0;2.866,-3.5,0;0,-1,0;-1,-6,0;-1,-11.1962,0;1.866,-3.5,0;-.5,-10.3301,0;0,-9.4641,0;.5,-8.5981,0;1,-7.7321,0;-2.366,-13.2942,0;-1.5,-13.7942,0;0,-6,0;.866,-3.5,0;0,3.0104,0;-5.0104,-6,0;-.634,-15.2942,0;1.5,-6.866,0;.866,-2.5,0;-1,-12.9282,0;0,-5,0;-.866,-2.5,0;-2.5,-12.0622,0;.2321,-13.7942,0;1.5,-5.134,0;1.7321,-5,0;3.366,-2.634,0;-1,4.0104,0;-6.0104,-5,0;3.366,-4.366,0;1,4.0104,0;0,5.0104,0;-6.0104,-7,0;-7.0104,-6,0;-1,3.0104,0;1,3.0104,0;-5.0104,-5,0;-5.0104,-7,0;0,4.0104,0;-6.0104,-6,0;-3.2321,-12.7942,0;-1.3001,.2469,0;1.3001,.2469,0;-2.2469,-4.6999,0;-2.2469,-7.3001,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7514,-4.6988,0;-3.7514,-7.3012,0;.5,-1,0;-.5,-1,0;-1,-6.5,0;-1,-5.5,0;-1.433,-10.9462,0;-.567,-11.4462,0;1.866,-3,0;1.866,-4,0;-.933,-10.0801,0;-.067,-10.5801,0;-.433,-9.2141,0;.433,-9.7141,0;.067,-8.3481,0;.933,-8.8481,0;.567,-7.4821,0;1.433,-7.9821,0;-2.616,-13.7272,0;-2.116,-12.8612,0;-1.75,-14.2272,0;0,-6.5,0;.366,-3.5,0;-1.067,-15.5442,0;-.201,-15.5442,0;2,-6.866,0;1.299,-2.25,0;-.5,-12.9282,0;-.433,-4.75,0;3.866,-4.366,0;1.25,4.4434,0;-.433,5.2604,0;-6.4434,-7.25,0;-7.2604,-5.567,0;-3.6651,-13.0442,0;
Duplicates	DB03557_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03557_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03557_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03557_s0.sdf