CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04972_p0 (5302)

Formula C₂₆H₄₀Cl₄N₅O₁₀PS

MW 787.48

InChIKey OJLHWPALWODJPQ-UKLMSLPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 29

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -1.9

logP 4.267

PSA 243.93

MR 178.684

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.28862

PM7_Total_Energy_ev -9039.99738

PM7_Electronic_Energy_ev -98551.75826

PM7_Dipole_Debye 4.95896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 653.99

PM7_COSMO_Volue_cubic_ang 876.01

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.664451882845188

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-1-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonylmethyl]-2-[[(~{R})-carboxy(phenyl)methyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

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)N

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)N)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)/f/h32-33,38,40H

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)/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:1,2,3,4,5,12,11,20,21,22,23,13,14,15,16,17,18,19,6,26,25,7,24,8,10,9,44,45,46,47,27,29,28,30,31,32,33,40,35,39,34,36,37,38,41,42,43/E:(2,3)(4,5)(8,9,10,11)(12,13,14,15)(27,28,29,30)(34,35)(43,44)/CRV:47.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOPSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.634,7.1264,0;-.866,5.2604,0;1,3.7604,0;3.634,8.1264,0;1.634,7.1264,0;2.634,7.1264,0;-6,7.7604,0;-7.7321,7.7604,0;-7.7321,4.7604,0;-6,4.7604,0;-4.866,6.2604,0;-3.866,6.2604,0;-1.866,6.2604,0;-5.134,8.2604,0;-8.5981,8.2604,0;-8.5981,4.2604,0;-5.134,4.2604,0;0,3.7604,0;-.866,6.2604,0;3.634,7.1264,0;4.634,7.1264,0;0,4.7604,0;.134,6.2604,0;-6.866,7.2604,0;-6.866,5.2604,0;.134,7.9925,0;-1.7321,4.7604,0;1.5,2.8944,0;4.5,8.6264,0;-7.866,6.2604,0;-2.866,5.2604,0;-2.866,7.2604,0;1.5,4.6264,0;2.7679,8.6264,0;-5.866,6.2604,0;-6.866,6.2604,0;-2.866,6.2604,0;-4.268,8.7604,0;-9.4641,8.7604,0;-9.4641,3.7604,0;-4.2679,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.634,7.6264,0;1.634,6.6264,0;2.634,7.6264,0;2.634,6.6264,0;-6.25,8.1934,0;-5.75,7.3274,0;-7.4821,8.1934,0;-7.9821,7.3274,0;-7.4821,4.3274,0;-7.9821,5.1934,0;-6.25,4.3274,0;-5.75,5.1934,0;-4.866,6.7604,0;-4.866,5.7604,0;-3.866,5.7604,0;-3.866,6.7604,0;-1.866,6.7604,0;-1.866,5.7604,0;-5.384,8.6934,0;-4.884,7.8274,0;-8.8481,7.8274,0;-8.3481,8.6934,0;-8.8481,4.6934,0;-8.3481,3.8274,0;-4.884,4.6934,0;-5.384,3.8274,0;-.5,3.7604,0;-.866,6.7604,0;3.634,6.6264,0;4.884,7.5594,0;4.884,6.6934,0;.433,5.0104,0;.384,5.8274,0;2,4.6264,0;2.7679,9.1264,0;

Duplicates DB04972_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p0.sdf

Formula	C₂₆H₄₀Cl₄N₅O₁₀PS
MW	787.48
InChIKey	OJLHWPALWODJPQ-UKLMSLPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	29
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-1.9
logP	4.267
PSA	243.93
MR	178.684
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.28862
PM7_Total_Energy_ev	-9039.99738
PM7_Electronic_Energy_ev	-98551.75826
PM7_Dipole_Debye	4.95896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	653.99
PM7_COSMO_Volue_cubic_ang	876.01
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.664451882845188
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-1-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonylmethyl]-2-[[(~{R})-carboxy(phenyl)methyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
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)N
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)N)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)/f/h32-33,38,40H
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)/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:1,2,3,4,5,12,11,20,21,22,23,13,14,15,16,17,18,19,6,26,25,7,24,8,10,9,44,45,46,47,27,29,28,30,31,32,33,40,35,39,34,36,37,38,41,42,43/E:(2,3)(4,5)(8,9,10,11)(12,13,14,15)(27,28,29,30)(34,35)(43,44)/CRV:47.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOPSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.634,7.1264,0;-.866,5.2604,0;1,3.7604,0;3.634,8.1264,0;1.634,7.1264,0;2.634,7.1264,0;-6,7.7604,0;-7.7321,7.7604,0;-7.7321,4.7604,0;-6,4.7604,0;-4.866,6.2604,0;-3.866,6.2604,0;-1.866,6.2604,0;-5.134,8.2604,0;-8.5981,8.2604,0;-8.5981,4.2604,0;-5.134,4.2604,0;0,3.7604,0;-.866,6.2604,0;3.634,7.1264,0;4.634,7.1264,0;0,4.7604,0;.134,6.2604,0;-6.866,7.2604,0;-6.866,5.2604,0;.134,7.9925,0;-1.7321,4.7604,0;1.5,2.8944,0;4.5,8.6264,0;-7.866,6.2604,0;-2.866,5.2604,0;-2.866,7.2604,0;1.5,4.6264,0;2.7679,8.6264,0;-5.866,6.2604,0;-6.866,6.2604,0;-2.866,6.2604,0;-4.268,8.7604,0;-9.4641,8.7604,0;-9.4641,3.7604,0;-4.2679,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.634,7.6264,0;1.634,6.6264,0;2.634,7.6264,0;2.634,6.6264,0;-6.25,8.1934,0;-5.75,7.3274,0;-7.4821,8.1934,0;-7.9821,7.3274,0;-7.4821,4.3274,0;-7.9821,5.1934,0;-6.25,4.3274,0;-5.75,5.1934,0;-4.866,6.7604,0;-4.866,5.7604,0;-3.866,5.7604,0;-3.866,6.7604,0;-1.866,6.7604,0;-1.866,5.7604,0;-5.384,8.6934,0;-4.884,7.8274,0;-8.8481,7.8274,0;-8.3481,8.6934,0;-8.8481,4.6934,0;-8.3481,3.8274,0;-4.884,4.6934,0;-5.384,3.8274,0;-.5,3.7604,0;-.866,6.7604,0;3.634,6.6264,0;4.884,7.5594,0;4.884,6.6934,0;.433,5.0104,0;.384,5.8274,0;2,4.6264,0;2.7679,9.1264,0;
Duplicates	DB04972_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04972_p0.sdf