CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189038_s0_p7 (103313)

Formula C₃₀H₄₅N₃O₁₀S

MW 639.76

InChIKey RPHLHZIDWIFTII-NMFZERRMNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 92

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 92

Rotat_Bonds 29

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.58

logP 2.0788

PSA 260.34

MR 167.499

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -518.226

PM7_Total_Energy_ev -7985.94137

PM7_Electronic_Energy_ev -80434.13852

PM7_Dipole_Debye 7.29122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.235

PM7_LUMO_Energy_ev 3.069

PM7_COSMO_Area_square_ang 642.71

PM7_COSMO_Volue_cubic_ang 786.28

PM7_Electron_Affinity_ev -3.069

PM7_Ionization_Energy_ev 4.235

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -0.583

PM7_Electronigativity_ev 0.583

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 0.04653463855421687

OPENEYE_Name (~{Z})-7-[(1~{R},2~{E},5~{S})-5-[(2~{R})-2-[[(4~{R})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-2-[(3~{S})-3-hydroxyoctylidene]-3-oxo-cyclopentyl]hept-5-enoate

SMILES C1(=CCC(CCCCC)O)C(=O)CC(C1CC=CCCCC(=O)[O-])SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCC[C@@H](C/C=C1/C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])O

InChI 1/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,13,19,21-23,25,34H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/fC30H45N3O10S/h31-33H/q-2

InChI_3D 1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,13,19,21-23,25,34H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p+1/b7-4-,20-13+/t19-,21+,22+,23-,25-/m0/s1

AuxInfo 1/1/N:14,21,24,5,17,25,4,22,26,16,19,15,3,23,18,11,20,27,30,1,12,29,28,2,13,6,8,9,7,10,31,32,33,43,34,35,37,40,38,41,36,39,42,44/E:(37,38)(39,40)(42,43)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;w4;;;;;;s2;s1;s11s12;;s3;s4s12;s5;s6;s8;s9;s14;s17s19;s18;s21;s24;s25;;s7s27;s10s23;s15s26;s29;s7s20;s6s28;d2;d6;d7;d8;d9;d10;s8;s9;s10;s30;s13s27;s3;s4;s5;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s32;s33;s43;s31;/rC:;-1.0014,0,0;.5869,-.8097,0;2.8221,-.1708,0;3.6321,.4157,0;-1.3225,4.6877,0;-3.6867,5.0657,0;7.2836,-1.2173,0;-6.0059,6.339,0;.2318,7.4416,0;-1.3079,.9519,0;.3117,.9519,0;-.5007,1.5426,0;-2.2676,-7.2012,0;.1791,-1.7228,0;1.9092,.2375,0;4.545,.0074,0;-.5808,5.3585,0;6.3707,-.809,0;-5.3351,5.5973,0;-1.8598,-6.2882,0;5.4578,-.4008,0;.1609,6.0292,0;-1.452,-5.3751,0;-1.0443,-4.462,0;-.6365,-3.5489,0;-2.3452,3.5823,0;-3.016,4.324,0;.9026,6.6999,0;-.2287,-2.6358,0;1.6443,7.3707,0;-4.6644,4.8556,0;-2.2743,4.9947,0;-1.5903,-.8082,0;-1.1125,3.71,0;-3.3797,6.0174,0;8.0936,-.6308,0;-5.6989,7.2908,0;-.7459,7.2316,0;7.3865,-2.212,0;-6.9836,6.129,0;.5388,8.3934,0;.6844,-3.0436,0;-1.6745,2.8406,0;1.0842,-.758,0;2.8735,-.6681,0;3.5806,.913,0;-1.7648,.7488,0;-1.5585,1.3846,0;.5621,1.3847,0;-.1665,1.9145,0;-1.8111,-7.4051,0;-2.7241,-6.9974,0;-2.4715,-7.6578,0;.6356,-1.9267,0;-.2775,-1.5189,0;1.7051,-.219,0;2.1133,.6939,0;4.3408,-.449,0;4.7491,.4639,0;-.2455,4.9876,0;-.9162,5.7293,0;6.5748,-.3526,0;6.1666,-1.2655,0;-4.9643,5.9327,0;-5.706,5.262,0;-2.3164,-6.0843,0;-1.4033,-6.4921,0;5.2537,-.8572,0;5.662,.0556,0;.4962,5.6584,0;-.1745,6.4001,0;-1.9086,-5.1712,0;-.9955,-5.579,0;-1.5008,-4.2581,0;-.5877,-4.6659,0;-1.093,-3.345,0;-.1799,-3.7528,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-3.3868,3.9886,0;1.2379,6.3291,0;-.6852,-2.432,0;1.9796,6.9998,0;1.3089,7.7415,0;-4.8179,4.3798,0;-2.3793,5.4835,0;1.0892,-2.7502,0;2.0151,7.706,0;

Duplicates ChEBI189038_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p7.sdf

Formula	C₃₀H₄₅N₃O₁₀S
MW	639.76
InChIKey	RPHLHZIDWIFTII-NMFZERRMNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	92
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	92
Rotat_Bonds	29
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.58
logP	2.0788
PSA	260.34
MR	167.499
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-518.226
PM7_Total_Energy_ev	-7985.94137
PM7_Electronic_Energy_ev	-80434.13852
PM7_Dipole_Debye	7.29122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.235
PM7_LUMO_Energy_ev	3.069
PM7_COSMO_Area_square_ang	642.71
PM7_COSMO_Volue_cubic_ang	786.28
PM7_Electron_Affinity_ev	-3.069
PM7_Ionization_Energy_ev	4.235
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-0.583
PM7_Electronigativity_ev	0.583
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	0.04653463855421687
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{E},5~{S})-5-[(2~{R})-2-[[(4~{R})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-2-[(3~{S})-3-hydroxyoctylidene]-3-oxo-cyclopentyl]hept-5-enoate
SMILES	C1(=CCC(CCCCC)O)C(=O)CC(C1CC=CCCCC(=O)[O-])SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCC[C@@H](C/C=C1/C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])O
InChI	1/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,13,19,21-23,25,34H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/fC30H45N3O10S/h31-33H/q-2
InChI_3D	1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,13,19,21-23,25,34H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p+1/b7-4-,20-13+/t19-,21+,22+,23-,25-/m0/s1
AuxInfo	1/1/N:14,21,24,5,17,25,4,22,26,16,19,15,3,23,18,11,20,27,30,1,12,29,28,2,13,6,8,9,7,10,31,32,33,43,34,35,37,40,38,41,36,39,42,44/E:(37,38)(39,40)(42,43)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;w4;;;;;;s2;s1;s11s12;;s3;s4s12;s5;s6;s8;s9;s14;s17s19;s18;s21;s24;s25;;s7s27;s10s23;s15s26;s29;s7s20;s6s28;d2;d6;d7;d8;d9;d10;s8;s9;s10;s30;s13s27;s3;s4;s5;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s32;s33;s43;s31;/rC:;-1.0014,0,0;.5869,-.8097,0;2.8221,-.1708,0;3.6321,.4157,0;-1.3225,4.6877,0;-3.6867,5.0657,0;7.2836,-1.2173,0;-6.0059,6.339,0;.2318,7.4416,0;-1.3079,.9519,0;.3117,.9519,0;-.5007,1.5426,0;-2.2676,-7.2012,0;.1791,-1.7228,0;1.9092,.2375,0;4.545,.0074,0;-.5808,5.3585,0;6.3707,-.809,0;-5.3351,5.5973,0;-1.8598,-6.2882,0;5.4578,-.4008,0;.1609,6.0292,0;-1.452,-5.3751,0;-1.0443,-4.462,0;-.6365,-3.5489,0;-2.3452,3.5823,0;-3.016,4.324,0;.9026,6.6999,0;-.2287,-2.6358,0;1.6443,7.3707,0;-4.6644,4.8556,0;-2.2743,4.9947,0;-1.5903,-.8082,0;-1.1125,3.71,0;-3.3797,6.0174,0;8.0936,-.6308,0;-5.6989,7.2908,0;-.7459,7.2316,0;7.3865,-2.212,0;-6.9836,6.129,0;.5388,8.3934,0;.6844,-3.0436,0;-1.6745,2.8406,0;1.0842,-.758,0;2.8735,-.6681,0;3.5806,.913,0;-1.7648,.7488,0;-1.5585,1.3846,0;.5621,1.3847,0;-.1665,1.9145,0;-1.8111,-7.4051,0;-2.7241,-6.9974,0;-2.4715,-7.6578,0;.6356,-1.9267,0;-.2775,-1.5189,0;1.7051,-.219,0;2.1133,.6939,0;4.3408,-.449,0;4.7491,.4639,0;-.2455,4.9876,0;-.9162,5.7293,0;6.5748,-.3526,0;6.1666,-1.2655,0;-4.9643,5.9327,0;-5.706,5.262,0;-2.3164,-6.0843,0;-1.4033,-6.4921,0;5.2537,-.8572,0;5.662,.0556,0;.4962,5.6584,0;-.1745,6.4001,0;-1.9086,-5.1712,0;-.9955,-5.579,0;-1.5008,-4.2581,0;-.5877,-4.6659,0;-1.093,-3.345,0;-.1799,-3.7528,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-3.3868,3.9886,0;1.2379,6.3291,0;-.6852,-2.432,0;1.9796,6.9998,0;1.3089,7.7415,0;-4.8179,4.3798,0;-2.3793,5.4835,0;1.0892,-2.7502,0;2.0151,7.706,0;
Duplicates	ChEBI189038_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p7.sdf