CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03470_p7 (3750)

Formula C₂₇H₅₀N₉O₁₀S₂

MW 724.87

InChIKey PHDOXVGRXXAYEB-YINOOUJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 37

Unbranched_Chain 10

Chiral_Centers 4

ONatoms 19

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -8.53

logP -4.6899

PSA 398.69

MR 181.304

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.49599

PM7_Total_Energy_ev -8971.24428

PM7_Electronic_Energy_ev -108592.84344

PM7_Dipole_Debye 9.28416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.826

PM7_LUMO_Energy_ev -3.201

PM7_COSMO_Area_square_ang 587.84

PM7_COSMO_Volue_cubic_ang 856.8

PM7_Electron_Affinity_ev 3.201

PM7_Ionization_Energy_ev 10.826

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -7.0135

PM7_Electronigativity_ev 7.0135

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 6.451040295081968

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-[[2-[4-[3-[[2-[[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]propylammonio]butylamino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)[O-])[NH3+])CS

Canonical_SMILES SC[C@@H](C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)[NH3+])CS)NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/fC27H50N9O10S2/h28-36H/q+1

InChI_3D 1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+3/t16-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:16,15,17,13,14,9,10,19,21,18,20,11,12,22,23,26,27,24,25,1,2,3,4,5,6,7,8,28,29,36,32,33,30,31,34,35,37,38,39,40,41,42,43,45,44,46,47,48/E:(43,44)(45,46)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNN+OOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;;s15;;s15;s16;s17;s17;;;s5s22;s6s23;s7s13;s8s14;s26;s27;s5s11;s6s12;s3s18;s4s20;s1s24;s2s25;s19s21;d1;d2;d3;d4;d5;d6;d7;d8;s7;s8;s22;s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s47;s48;s28;s29;s36;/rC:;11.7321,15.5885,0;1,5.1962,0;7.5,12.9904,0;.5,2.5981,0;9.5,14.7224,0;-.634,-3.0981,0;13.8301,13.2224,0;-.5,-.866,0;12.5981,15.0885,0;.5,4.3301,0;8,13.8564,0;-1,-1.7321,0;13.4641,14.5885,0;3,6.9282,0;3.5,7.7942,0;5.5,11.2583,0;2.5,6.0622,0;4,8.6603,0;6,12.1244,0;5,10.3923,0;.866,1.2321,0;10.5,16.4545,0;0,1.7321,0;10,15.5885,0;-1.5,-2.5981,0;14.3301,14.0885,0;-2,-3.4641,0;15.1962,13.5885,0;0,3.4641,0;8.5,14.7224,0;2,5.1962,0;6.5,12.9904,0;-.5,.866,0;10.866,15.0885,0;4.5,9.5263,0;1,0,0;11.7321,16.5885,0;.5,6.0622,0;8,12.1244,0;1.5,2.5981,0;10,13.8564,0;.2321,-2.5981,0;12.8301,13.2224,0;-.634,-4.0981,0;14.3301,12.3564,0;1.7321,.7321,0;11,17.3205,0;-.933,-.616,0;-.067,-1.116,0;12.8481,15.5215,0;12.3481,14.6554,0;.933,4.0801,0;.067,4.5801,0;8.433,13.6064,0;7.567,14.1064,0;-1.433,-1.4821,0;-.567,-1.9821,0;13.7141,15.0215,0;13.2141,14.1554,0;2.567,7.1782,0;3.433,6.6782,0;3.933,7.5442,0;3.067,8.0442,0;5.067,11.5083,0;5.933,11.0083,0;2.067,6.3122,0;2.933,5.8122,0;4.433,8.4103,0;3.567,8.9103,0;6.433,11.8744,0;5.567,12.3744,0;4.567,10.6423,0;5.433,10.1423,0;1.116,1.6651,0;.616,.799,0;10.067,16.7045,0;10.933,16.2045,0;-.433,1.9821,0;9.567,15.8385,0;-1.933,-2.3481,0;14.5801,14.5215,0;-2.433,-3.2141,0;-1.567,-3.7141,0;15.4462,14.0215,0;14.9462,13.1554,0;-.5,3.4641,0;8.25,15.1554,0;2.25,4.7631,0;6.25,13.4234,0;-1,.866,0;10.866,14.5885,0;4.933,9.2763,0;2.1651,.9821,0;10.75,17.7535,0;-2.25,-3.8971,0;15.6292,13.3385,0;4.067,9.7763,0;

Duplicates DB03470_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p7.sdf

Formula	C₂₇H₅₀N₉O₁₀S₂
MW	724.87
InChIKey	PHDOXVGRXXAYEB-YINOOUJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	37
Unbranched_Chain	10
Chiral_Centers	4
ONatoms	19
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-8.53
logP	-4.6899
PSA	398.69
MR	181.304
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.49599
PM7_Total_Energy_ev	-8971.24428
PM7_Electronic_Energy_ev	-108592.84344
PM7_Dipole_Debye	9.28416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.826
PM7_LUMO_Energy_ev	-3.201
PM7_COSMO_Area_square_ang	587.84
PM7_COSMO_Volue_cubic_ang	856.8
PM7_Electron_Affinity_ev	3.201
PM7_Ionization_Energy_ev	10.826
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-7.0135
PM7_Electronigativity_ev	7.0135
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	6.451040295081968
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-[[2-[4-[3-[[2-[[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]propylammonio]butylamino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)[O-])[NH3+])CS
Canonical_SMILES	SC[C@@H](C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)[NH3+])CS)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/fC27H50N9O10S2/h28-36H/q+1
InChI_3D	1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+3/t16-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:16,15,17,13,14,9,10,19,21,18,20,11,12,22,23,26,27,24,25,1,2,3,4,5,6,7,8,28,29,36,32,33,30,31,34,35,37,38,39,40,41,42,43,45,44,46,47,48/E:(43,44)(45,46)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNN+OOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;;s15;;s15;s16;s17;s17;;;s5s22;s6s23;s7s13;s8s14;s26;s27;s5s11;s6s12;s3s18;s4s20;s1s24;s2s25;s19s21;d1;d2;d3;d4;d5;d6;d7;d8;s7;s8;s22;s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s47;s48;s28;s29;s36;/rC:;11.7321,15.5885,0;1,5.1962,0;7.5,12.9904,0;.5,2.5981,0;9.5,14.7224,0;-.634,-3.0981,0;13.8301,13.2224,0;-.5,-.866,0;12.5981,15.0885,0;.5,4.3301,0;8,13.8564,0;-1,-1.7321,0;13.4641,14.5885,0;3,6.9282,0;3.5,7.7942,0;5.5,11.2583,0;2.5,6.0622,0;4,8.6603,0;6,12.1244,0;5,10.3923,0;.866,1.2321,0;10.5,16.4545,0;0,1.7321,0;10,15.5885,0;-1.5,-2.5981,0;14.3301,14.0885,0;-2,-3.4641,0;15.1962,13.5885,0;0,3.4641,0;8.5,14.7224,0;2,5.1962,0;6.5,12.9904,0;-.5,.866,0;10.866,15.0885,0;4.5,9.5263,0;1,0,0;11.7321,16.5885,0;.5,6.0622,0;8,12.1244,0;1.5,2.5981,0;10,13.8564,0;.2321,-2.5981,0;12.8301,13.2224,0;-.634,-4.0981,0;14.3301,12.3564,0;1.7321,.7321,0;11,17.3205,0;-.933,-.616,0;-.067,-1.116,0;12.8481,15.5215,0;12.3481,14.6554,0;.933,4.0801,0;.067,4.5801,0;8.433,13.6064,0;7.567,14.1064,0;-1.433,-1.4821,0;-.567,-1.9821,0;13.7141,15.0215,0;13.2141,14.1554,0;2.567,7.1782,0;3.433,6.6782,0;3.933,7.5442,0;3.067,8.0442,0;5.067,11.5083,0;5.933,11.0083,0;2.067,6.3122,0;2.933,5.8122,0;4.433,8.4103,0;3.567,8.9103,0;6.433,11.8744,0;5.567,12.3744,0;4.567,10.6423,0;5.433,10.1423,0;1.116,1.6651,0;.616,.799,0;10.067,16.7045,0;10.933,16.2045,0;-.433,1.9821,0;9.567,15.8385,0;-1.933,-2.3481,0;14.5801,14.5215,0;-2.433,-3.2141,0;-1.567,-3.7141,0;15.4462,14.0215,0;14.9462,13.1554,0;-.5,3.4641,0;8.25,15.1554,0;2.25,4.7631,0;6.25,13.4234,0;-1,.866,0;10.866,14.5885,0;4.933,9.2763,0;2.1651,.9821,0;10.75,17.7535,0;-2.25,-3.8971,0;15.6292,13.3385,0;4.067,9.7763,0;
Duplicates	DB03470_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p7.sdf