CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1831_s0_p0 (402)

Formula C₁₇H₃₀Cl₂N₅O₈PS

MW 566.39

InChIKey CXEDBYAXQXFDHD-WQYLLNNCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -3.69

logP 1.6319

PSA 235.5

MR 130.518

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.01961

PM7_Total_Energy_ev -6675.22493

PM7_Electronic_Energy_ev -61394.76894

PM7_Dipole_Debye 8.09384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 469.13

PM7_COSMO_Volue_cubic_ang 623.97

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.4037253919066717

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-1-[[(2~{S},4~{R})-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-yl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC1CCOP(=O)(N1)N(CCCl)CCCl

Canonical_SMILES ClCCN([P@@]1(=O)OCC[C@H](N1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl

InChI 1/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)/f/h21-23,26,29H

InChI_3D 1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)/t11-,12-,14+,33-/m0/s1

AuxInfo 1/1/N:10,8,5,14,15,11,12,6,9,13,17,16,1,7,3,2,4,33,34,19,20,21,18,22,23,25,29,24,26,30,27,28,31,32/E:(4,5)(6,7)(18,19)(26,27)(29,30)/F:10,8,5,14,15,11,12,6,9,13,17,16,1,7,3,2,4,33,34,19,20,21,18,22,23,29,25,24,30,26,27,28,31,32/E:(4,5)(6,7)(18,19)/rA:64cCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s3;s8;;;;s11;s12;s2s13;s4s10;s7;s17;s2s9;s1s16;s11s12;d1;d2;d3;d4;;s6;s3;s4;s18s22d27s28;s7s13;s14;s15;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s21;s29;s30;/rC:1.0876,-3.0966,0;3.4357,-3.5642,0;5.7048,-4.9248,0;-1.8544,-4.2561,0;;0,1.0052,0;.8675,-.4975,0;.3209,-3.7387,0;5.0627,-4.1581,0;-.4457,-4.3807,0;1.7002,3.4159,0;3.3255,2.8171,0;2.1516,-2.0308,0;1.0605,4.1844,0;4.311,2.9868,0;2.7936,-2.7975,0;-1.2124,-5.0228,0;1.735,0,0;-1.9791,-5.6648,0;4.4207,-3.3915,0;2.027,-3.4395,0;2.34,2.6473,0;.9149,-2.1116,0;3.0928,-4.5035,0;5.3618,-5.8642,0;-2.8394,-4.4288,0;2.7195,.8296,0;.8675,1.5129,0;6.6897,-4.7521,0;-1.5115,-3.3167,0;1.735,1.0052,0;1.5095,-1.2642,0;.4207,4.953,0;5.2964,3.1566,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;.5465,-.8808,0;-.0001,-3.3553,0;.642,-4.122,0;4.6794,-4.4792,0;5.446,-3.8371,0;-.7667,-3.9974,0;-.1247,-4.764,0;1.3159,3.096,0;2.0845,3.7357,0;3.4104,2.3243,0;3.2406,3.3098,0;1.7683,-2.3519,0;2.5349,-1.7098,0;1.4447,4.5043,0;.6762,3.8645,0;4.3959,2.4941,0;4.2261,3.4796,0;3.177,-2.4765,0;-.8914,-5.4061,0;2.1676,-.2506,0;-2.4487,-5.4933,0;-1.8927,-6.1573,0;4.5921,-2.9218,0;2.1133,-3.932,0;7.0108,-5.1354,0;-1.8325,-2.9334,0;

Duplicates ChEBI1831_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1831_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1831_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1831_s0_p0.sdf

Formula	C₁₇H₃₀Cl₂N₅O₈PS
MW	566.39
InChIKey	CXEDBYAXQXFDHD-WQYLLNNCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-3.69
logP	1.6319
PSA	235.5
MR	130.518
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.01961
PM7_Total_Energy_ev	-6675.22493
PM7_Electronic_Energy_ev	-61394.76894
PM7_Dipole_Debye	8.09384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	469.13
PM7_COSMO_Volue_cubic_ang	623.97
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.4037253919066717
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-1-[[(2~{S},4~{R})-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-yl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC1CCOP(=O)(N1)N(CCCl)CCCl
Canonical_SMILES	ClCCN([P@@]1(=O)OCC[C@H](N1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl
InChI	1/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)/f/h21-23,26,29H
InChI_3D	1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)/t11-,12-,14+,33-/m0/s1
AuxInfo	1/1/N:10,8,5,14,15,11,12,6,9,13,17,16,1,7,3,2,4,33,34,19,20,21,18,22,23,25,29,24,26,30,27,28,31,32/E:(4,5)(6,7)(18,19)(26,27)(29,30)/F:10,8,5,14,15,11,12,6,9,13,17,16,1,7,3,2,4,33,34,19,20,21,18,22,23,29,25,24,30,26,27,28,31,32/E:(4,5)(6,7)(18,19)/rA:64cCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s3;s8;;;;s11;s12;s2s13;s4s10;s7;s17;s2s9;s1s16;s11s12;d1;d2;d3;d4;;s6;s3;s4;s18s22d27s28;s7s13;s14;s15;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s21;s29;s30;/rC:1.0876,-3.0966,0;3.4357,-3.5642,0;5.7048,-4.9248,0;-1.8544,-4.2561,0;;0,1.0052,0;.8675,-.4975,0;.3209,-3.7387,0;5.0627,-4.1581,0;-.4457,-4.3807,0;1.7002,3.4159,0;3.3255,2.8171,0;2.1516,-2.0308,0;1.0605,4.1844,0;4.311,2.9868,0;2.7936,-2.7975,0;-1.2124,-5.0228,0;1.735,0,0;-1.9791,-5.6648,0;4.4207,-3.3915,0;2.027,-3.4395,0;2.34,2.6473,0;.9149,-2.1116,0;3.0928,-4.5035,0;5.3618,-5.8642,0;-2.8394,-4.4288,0;2.7195,.8296,0;.8675,1.5129,0;6.6897,-4.7521,0;-1.5115,-3.3167,0;1.735,1.0052,0;1.5095,-1.2642,0;.4207,4.953,0;5.2964,3.1566,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;.5465,-.8808,0;-.0001,-3.3553,0;.642,-4.122,0;4.6794,-4.4792,0;5.446,-3.8371,0;-.7667,-3.9974,0;-.1247,-4.764,0;1.3159,3.096,0;2.0845,3.7357,0;3.4104,2.3243,0;3.2406,3.3098,0;1.7683,-2.3519,0;2.5349,-1.7098,0;1.4447,4.5043,0;.6762,3.8645,0;4.3959,2.4941,0;4.2261,3.4796,0;3.177,-2.4765,0;-.8914,-5.4061,0;2.1676,-.2506,0;-2.4487,-5.4933,0;-1.8927,-6.1573,0;4.5921,-2.9218,0;2.1133,-3.932,0;7.0108,-5.1354,0;-1.8325,-2.9334,0;
Duplicates	ChEBI1831_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1831_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1831_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1831_s0_p0.sdf