CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04972_p7 (5303)

Formula C₂₆H₃₉Cl₄N₅O₁₀PS

MW 786.47

InChIKey OJLHWPALWODJPQ-IXFVZQSINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 88

Number_Heavy_Atoms 47

Number_Rings 1

Number_Bonds 88

Rotat_Bonds 29

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.48

logP 2.8499

PSA 245.55

MR 179.942

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -521.10614

PM7_Total_Energy_ev -9028.18934

PM7_Electronic_Energy_ev -104604.86491

PM7_Dipole_Debye 23.8835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.909

PM7_LUMO_Energy_ev 1.196

PM7_COSMO_Area_square_ang 567.29

PM7_COSMO_Volue_cubic_ang 868.42

PM7_Electron_Affinity_ev -1.196

PM7_Ionization_Energy_ev 5.909

PM7_Energy_Gap_ev 7.105

PM7_Global_Hardness_ev 3.5525

PM7_Global_Softness_ev 0.28149190710767064

PM7_Chemical_Potential_ev -2.3565

PM7_Electronigativity_ev 2.3565

PM7_Back_Donation_Energy_ev -0.888125

PM7_Electrophilicity_ev 0.7815752638986629

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonylmethyl]-2-[[(~{R})-carboxylato(phenyl)methyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)C(C(=O)[O-])NC(=O)C(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES ClCCN(P(=O)(N(CCCl)CCCl)OCCS(=O)(=O)C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])CCCl

InChI 1/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/p-1/fC26H39Cl4N5O10PS/h31-33H/q-1

InChI_3D 1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/p+1/t20-,21-,23+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,12,11,20,21,22,23,13,14,15,16,17,18,19,6,26,25,7,24,8,10,9,44,45,46,47,27,29,28,30,31,32,33,35,40,34,39,36,37,38,41,42,43/E:(2,3)(4,5)(8,9,10,11)(12,13,14,15)(27,28,29,30)(34,35)(38,39)(40,41)(43,44)/F:m/E:m/CRV:47.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOO-O-OPSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s11;;;;;;s17;;s13;s14;s15;s16;s6s9;s8s19;s10s12;s26;s8s24;s7s25;s13s14;s15s16;d7;d8;d9;d10;;;;s9;s10;s17;s30s31d36s41;s18s19d37d38;s20;s21;s22;s23;s1;s2;s3;s4;s5;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;s27;s28;s29;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.7604,0;-.866,5.2604,0;1,3.7604,0;1,10.7604,0;0,8.7604,0;0,9.7604,0;-7.7321,4.7604,0;-6,4.7604,0;-6,7.7604,0;-7.7321,7.7604,0;-4.866,6.2604,0;-3.866,6.2604,0;-1.866,6.2604,0;-8.5981,4.2604,0;-5.134,4.2604,0;-5.134,8.2604,0;-8.5981,8.2604,0;0,3.7604,0;-.866,6.2604,0;0,10.7604,0;0,11.7604,0;0,4.7604,0;-.866,7.2604,0;-6.866,5.2604,0;-6.866,7.2604,0;.866,7.2604,0;-1.7321,4.7604,0;1.5,4.6264,0;1.5,9.8944,0;-7.866,6.2604,0;-2.866,7.2604,0;-2.866,5.2604,0;1.5,2.8944,0;1.5,11.6264,0;-5.866,6.2604,0;-6.866,6.2604,0;-2.866,6.2604,0;-9.4641,3.7604,0;-4.2679,3.7604,0;-4.268,8.7604,0;-9.4641,8.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,8.7604,0;.5,8.7604,0;-.5,9.7604,0;.5,9.7604,0;-7.4821,4.3274,0;-7.9821,5.1934,0;-6.25,4.3274,0;-5.75,5.1934,0;-6.25,8.1934,0;-5.75,7.3274,0;-7.9821,7.3274,0;-7.4821,8.1934,0;-4.866,6.7604,0;-4.866,5.7604,0;-3.866,6.7604,0;-3.866,5.7604,0;-1.866,5.7604,0;-1.866,6.7604,0;-8.8481,4.6934,0;-8.3481,3.8274,0;-4.884,4.6934,0;-5.384,3.8274,0;-4.884,7.8274,0;-5.384,8.6934,0;-8.8481,7.8274,0;-8.3481,8.6934,0;-.5,3.7604,0;-.366,6.2604,0;-.5,10.7604,0;-.5,11.7604,0;0,12.2604,0;.433,5.0104,0;-1.299,7.5104,0;.5,11.7604,0;

Duplicates DB04972_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p7.sdf

Formula	C₂₆H₃₉Cl₄N₅O₁₀PS
MW	786.47
InChIKey	OJLHWPALWODJPQ-IXFVZQSINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	88
Number_Heavy_Atoms	47
Number_Rings	1
Number_Bonds	88
Rotat_Bonds	29
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.48
logP	2.8499
PSA	245.55
MR	179.942
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-521.10614
PM7_Total_Energy_ev	-9028.18934
PM7_Electronic_Energy_ev	-104604.86491
PM7_Dipole_Debye	23.8835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.909
PM7_LUMO_Energy_ev	1.196
PM7_COSMO_Area_square_ang	567.29
PM7_COSMO_Volue_cubic_ang	868.42
PM7_Electron_Affinity_ev	-1.196
PM7_Ionization_Energy_ev	5.909
PM7_Energy_Gap_ev	7.105
PM7_Global_Hardness_ev	3.5525
PM7_Global_Softness_ev	0.28149190710767064
PM7_Chemical_Potential_ev	-2.3565
PM7_Electronigativity_ev	2.3565
PM7_Back_Donation_Energy_ev	-0.888125
PM7_Electrophilicity_ev	0.7815752638986629
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonylmethyl]-2-[[(~{R})-carboxylato(phenyl)methyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(C(=O)[O-])NC(=O)C(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	ClCCN(P(=O)(N(CCCl)CCCl)OCCS(=O)(=O)C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])CCCl
InChI	1/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/p-1/fC26H39Cl4N5O10PS/h31-33H/q-1
InChI_3D	1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/p+1/t20-,21-,23+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,12,11,20,21,22,23,13,14,15,16,17,18,19,6,26,25,7,24,8,10,9,44,45,46,47,27,29,28,30,31,32,33,35,40,34,39,36,37,38,41,42,43/E:(2,3)(4,5)(8,9,10,11)(12,13,14,15)(27,28,29,30)(34,35)(38,39)(40,41)(43,44)/F:m/E:m/CRV:47.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOO-O-OPSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s11;;;;;;s17;;s13;s14;s15;s16;s6s9;s8s19;s10s12;s26;s8s24;s7s25;s13s14;s15s16;d7;d8;d9;d10;;;;s9;s10;s17;s30s31d36s41;s18s19d37d38;s20;s21;s22;s23;s1;s2;s3;s4;s5;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;s27;s28;s29;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.7604,0;-.866,5.2604,0;1,3.7604,0;1,10.7604,0;0,8.7604,0;0,9.7604,0;-7.7321,4.7604,0;-6,4.7604,0;-6,7.7604,0;-7.7321,7.7604,0;-4.866,6.2604,0;-3.866,6.2604,0;-1.866,6.2604,0;-8.5981,4.2604,0;-5.134,4.2604,0;-5.134,8.2604,0;-8.5981,8.2604,0;0,3.7604,0;-.866,6.2604,0;0,10.7604,0;0,11.7604,0;0,4.7604,0;-.866,7.2604,0;-6.866,5.2604,0;-6.866,7.2604,0;.866,7.2604,0;-1.7321,4.7604,0;1.5,4.6264,0;1.5,9.8944,0;-7.866,6.2604,0;-2.866,7.2604,0;-2.866,5.2604,0;1.5,2.8944,0;1.5,11.6264,0;-5.866,6.2604,0;-6.866,6.2604,0;-2.866,6.2604,0;-9.4641,3.7604,0;-4.2679,3.7604,0;-4.268,8.7604,0;-9.4641,8.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,8.7604,0;.5,8.7604,0;-.5,9.7604,0;.5,9.7604,0;-7.4821,4.3274,0;-7.9821,5.1934,0;-6.25,4.3274,0;-5.75,5.1934,0;-6.25,8.1934,0;-5.75,7.3274,0;-7.9821,7.3274,0;-7.4821,8.1934,0;-4.866,6.7604,0;-4.866,5.7604,0;-3.866,6.7604,0;-3.866,5.7604,0;-1.866,5.7604,0;-1.866,6.7604,0;-8.8481,4.6934,0;-8.3481,3.8274,0;-4.884,4.6934,0;-5.384,3.8274,0;-4.884,7.8274,0;-5.384,8.6934,0;-8.8481,7.8274,0;-8.3481,8.6934,0;-.5,3.7604,0;-.366,6.2604,0;-.5,10.7604,0;-.5,11.7604,0;0,12.2604,0;.433,5.0104,0;-1.299,7.5104,0;.5,11.7604,0;
Duplicates	DB04972_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p7.sdf