CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34374_s0_p7 (10905)

Formula C₃₀H₂₈N₃O₇S

MW 574.63

InChIKey PZXCOGFLSNREMF-ODSXTJDUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.5

logP 2.9102

PSA 205.97

MR 157.113

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.66275

PM7_Total_Energy_ev -6868.2928

PM7_Electronic_Energy_ev -71888.34369

PM7_Dipole_Debye 10.57196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.065

PM7_LUMO_Energy_ev 0.296

PM7_COSMO_Area_square_ang 474.19

PM7_COSMO_Volue_cubic_ang 648.41

PM7_Electron_Affinity_ev -0.296

PM7_Ionization_Energy_ev 6.065

PM7_Energy_Gap_ev 6.361

PM7_Global_Hardness_ev 3.1805

PM7_Global_Softness_ev 0.31441597233139446

PM7_Chemical_Potential_ev -2.8845

PM7_Electronigativity_ev 2.8845

PM7_Back_Donation_Energy_ev -0.795125

PM7_Electrophilicity_ev 1.3080239349158937

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(4~{R},5~{S})-4-hydroxy-4,5-dihydrobenzo[a]pyren-5-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc2c(c1)cc3c4c2ccc5c4c(ccc5)C(C3SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H]1[C@H](O)c2cccc3c2c2c1cc1ccccc1c2cc3)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/p-1/fC30H28N3O7S/h31-33H/q-1

InChI_3D 1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/p+1/t21-,22-,27+,28-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,9,7,8,27,25,10,26,28,11,12,13,14,17,18,30,29,19,21,15,16,23,24,20,22,31,32,33,34,36,38,40,35,37,39,41/E:(35,36)(39,40)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;s6s7;d4s10;d5s12;s8s13;d11;d14s15;d9s15;d10s16;;;;;s17;s18s23;s19;s21;s25;;s20s28;s22s27;s30;s20s26;s19s29;d19;d20;d21;d22;s21;s22;s23;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s40;s31;/rC:;.0015,1.0096,0;6.0957,2.5573,0;.8722,-.5039,0;.87,1.5131,0;5.209,3.0555,0;3.4625,3.0297,0;2.6009,2.5193,0;6.1038,1.5444,0;2.6168,-.4964,0;4.3419,2.5344,0;1.744,.0051,0;1.743,1.0139,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;5.2324,1.0319,0;3.4878,.0101,0;7.1017,-5.0534,0;7.554,-2.7024,0;10.0206,-1.7452,0;8.2801,-7.9879,0;5.239,.0208,0;4.3653,-.49,0;7.7486,-5.8159,0;9.2581,-2.3922,0;8.3956,-6.5784,0;6.1445,-2.5869,0;6.7915,-3.3494,0;9.0426,-7.3409,0;9.8051,-6.6939,0;8.4956,-3.0392,0;7.4385,-4.1119,0;6.1178,-5.2325,0;7.375,-1.7185,0;9.8415,-.7614,0;8.4592,-8.9718,0;10.9621,-2.0821,0;7.3386,-7.6511,0;6.2227,.2005,0;5.4975,-1.8244,0;-.4332,-.2496,0;-.4316,1.2595,0;6.5262,2.8116,0;.8733,-1.0039,0;.8685,2.0131,0;5.2017,3.5554,0;3.457,3.5297,0;2.1654,2.7649,0;6.5388,1.2979,0;2.6181,-.9964,0;5.4127,-.448,0;4.046,-.8748,0;7.3674,-6.1394,0;8.1299,-5.4924,0;8.9346,-2.011,0;9.5816,-2.7735,0;8.0144,-6.9019,0;8.7769,-6.2549,0;6.5258,-2.2634,0;5.7633,-2.9104,0;6.4103,-3.6729,0;9.3661,-7.7222,0;10.1286,-7.0752,0;9.4816,-6.3127,0;8.5851,-3.5311,0;7.9304,-4.0223,0;6.5465,-.1805,0;10.1864,-6.3704,0;

Duplicates ChEBI34374_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p7.sdf

Formula	C₃₀H₂₈N₃O₇S
MW	574.63
InChIKey	PZXCOGFLSNREMF-ODSXTJDUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.5
logP	2.9102
PSA	205.97
MR	157.113
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.66275
PM7_Total_Energy_ev	-6868.2928
PM7_Electronic_Energy_ev	-71888.34369
PM7_Dipole_Debye	10.57196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.065
PM7_LUMO_Energy_ev	0.296
PM7_COSMO_Area_square_ang	474.19
PM7_COSMO_Volue_cubic_ang	648.41
PM7_Electron_Affinity_ev	-0.296
PM7_Ionization_Energy_ev	6.065
PM7_Energy_Gap_ev	6.361
PM7_Global_Hardness_ev	3.1805
PM7_Global_Softness_ev	0.31441597233139446
PM7_Chemical_Potential_ev	-2.8845
PM7_Electronigativity_ev	2.8845
PM7_Back_Donation_Energy_ev	-0.795125
PM7_Electrophilicity_ev	1.3080239349158937
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(4~{R},5~{S})-4-hydroxy-4,5-dihydrobenzo[a]pyren-5-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc2c(c1)cc3c4c2ccc5c4c(ccc5)C(C3SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H]1[C@H](O)c2cccc3c2c2c1cc1ccccc1c2cc3)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/p-1/fC30H28N3O7S/h31-33H/q-1
InChI_3D	1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/p+1/t21-,22-,27+,28-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,9,7,8,27,25,10,26,28,11,12,13,14,17,18,30,29,19,21,15,16,23,24,20,22,31,32,33,34,36,38,40,35,37,39,41/E:(35,36)(39,40)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;s6s7;d4s10;d5s12;s8s13;d11;d14s15;d9s15;d10s16;;;;;s17;s18s23;s19;s21;s25;;s20s28;s22s27;s30;s20s26;s19s29;d19;d20;d21;d22;s21;s22;s23;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s40;s31;/rC:;.0015,1.0096,0;6.0957,2.5573,0;.8722,-.5039,0;.87,1.5131,0;5.209,3.0555,0;3.4625,3.0297,0;2.6009,2.5193,0;6.1038,1.5444,0;2.6168,-.4964,0;4.3419,2.5344,0;1.744,.0051,0;1.743,1.0139,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;5.2324,1.0319,0;3.4878,.0101,0;7.1017,-5.0534,0;7.554,-2.7024,0;10.0206,-1.7452,0;8.2801,-7.9879,0;5.239,.0208,0;4.3653,-.49,0;7.7486,-5.8159,0;9.2581,-2.3922,0;8.3956,-6.5784,0;6.1445,-2.5869,0;6.7915,-3.3494,0;9.0426,-7.3409,0;9.8051,-6.6939,0;8.4956,-3.0392,0;7.4385,-4.1119,0;6.1178,-5.2325,0;7.375,-1.7185,0;9.8415,-.7614,0;8.4592,-8.9718,0;10.9621,-2.0821,0;7.3386,-7.6511,0;6.2227,.2005,0;5.4975,-1.8244,0;-.4332,-.2496,0;-.4316,1.2595,0;6.5262,2.8116,0;.8733,-1.0039,0;.8685,2.0131,0;5.2017,3.5554,0;3.457,3.5297,0;2.1654,2.7649,0;6.5388,1.2979,0;2.6181,-.9964,0;5.4127,-.448,0;4.046,-.8748,0;7.3674,-6.1394,0;8.1299,-5.4924,0;8.9346,-2.011,0;9.5816,-2.7735,0;8.0144,-6.9019,0;8.7769,-6.2549,0;6.5258,-2.2634,0;5.7633,-2.9104,0;6.4103,-3.6729,0;9.3661,-7.7222,0;10.1286,-7.0752,0;9.4816,-6.3127,0;8.5851,-3.5311,0;7.9304,-4.0223,0;6.5465,-.1805,0;10.1864,-6.3704,0;
Duplicates	ChEBI34374_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34374_s0_p7.sdf