CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189038_s0_p0 (103312)

Formula C₃₀H₄₇N₃O₁₀S

MW 641.78

InChIKey RPHLHZIDWIFTII-MACACTPPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 91

Rotat_Bonds 29

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -3.71

logP 3.4959

PSA 258.72

MR 166.241

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.28896

PM7_Total_Energy_ev -8010.31541

PM7_Electronic_Energy_ev -84787.47371

PM7_Dipole_Debye 6.46737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 610.2

PM7_COSMO_Volue_cubic_ang 808.62

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.4335

PM7_Electronigativity_ev 4.4335

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.3214742234557693

OPENEYE_Name (~{Z})-7-[(1~{R},2~{E},5~{S})-5-[(2~{R})-2-[[(4~{R})-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-2-[(3~{S})-3-hydroxyoctylidene]-3-oxo-cyclopentyl]hept-5-enoic acid

SMILES C1(=CCC(CCCCC)O)C(=O)CC(C1CC=CCCCC(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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)N)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)/f/h32-33,37,39,42H

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)/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:14,21,24,5,17,25,4,22,26,16,19,15,3,23,18,11,20,27,30,1,12,29,28,2,13,6,8,9,7,10,31,32,33,43,34,35,40,37,41,38,36,42,39,44/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s41;s42;s43;/rC:;-1.0014,0,0;.5869,-.8097,0;2.8221,-.1708,0;2.925,-1.1655,0;3.7006,3.973,0;1.2623,5.0001,0;6.5765,-2.7984,0;-.0182,7.3154,0;6.6003,2.7114,0;-1.3079,.9519,0;.3117,.9519,0;-.5007,1.5426,0;-2.2676,-7.2012,0;.1791,-1.7228,0;1.9092,.2375,0;3.8379,-1.5737,0;4.4443,3.3046,0;5.6636,-2.3902,0;.7256,6.6469,0;-1.8598,-6.2882,0;4.7507,-1.9819,0;5.1881,2.6361,0;-1.452,-5.3751,0;-1.0443,-4.462,0;-.6365,-3.5489,0;1.3376,3.5879,0;2.006,4.3316,0;5.9318,1.9677,0;-.2287,-2.6358,0;6.6755,1.2992,0;1.4693,5.9784,0;2.7498,3.6632,0;-1.5903,-.8082,0;3.9076,4.9514,0;.3115,4.6902,0;6.6794,-3.7931,0;-.9689,7.0055,0;7.5786,2.5044,0;7.3865,-2.212,0;.1889,8.2937,0;6.2904,3.6622,0;.6844,-3.0436,0;.6691,2.8442,0;1.0842,-.758,0;3.2271,.1225,0;2.52,-1.4587,0;-1.7648,.7488,0;-1.5585,1.3846,0;.5621,1.3847,0;-.8361,1.9134,0;-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;4.042,-1.1173,0;3.6337,-2.0301,0;4.7785,3.6765,0;4.1101,2.9327,0;5.4595,-2.8466,0;5.8677,-1.9337,0;.3914,6.275,0;1.0598,7.0188,0;-2.3164,-6.0843,0;-1.4033,-6.4921,0;4.9549,-1.5255,0;4.5466,-2.4384,0;5.5223,3.008,0;4.8538,2.2642,0;-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;.9657,3.9221,0;1.7094,3.2537,0;2.3403,4.7035,0;5.5976,1.5958,0;-.6852,-2.432,0;7.1509,1.4541,0;6.572,.81,0;1.9447,6.1334,0;2.6463,3.174,0;7.8429,-2.4161,0;-.183,8.6279,0;6.6246,4.0341,0;1.0892,-2.7502,0;

Duplicates ChEBI189038_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p0.sdf

Formula	C₃₀H₄₇N₃O₁₀S
MW	641.78
InChIKey	RPHLHZIDWIFTII-MACACTPPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	91
Rotat_Bonds	29
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-3.71
logP	3.4959
PSA	258.72
MR	166.241
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.28896
PM7_Total_Energy_ev	-8010.31541
PM7_Electronic_Energy_ev	-84787.47371
PM7_Dipole_Debye	6.46737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	610.2
PM7_COSMO_Volue_cubic_ang	808.62
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.4335
PM7_Electronigativity_ev	4.4335
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.3214742234557693
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{E},5~{S})-5-[(2~{R})-2-[[(4~{R})-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-2-[(3~{S})-3-hydroxyoctylidene]-3-oxo-cyclopentyl]hept-5-enoic acid
SMILES	C1(=CCC(CCCCC)O)C(=O)CC(C1CC=CCCCC(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
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)N)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)/f/h32-33,37,39,42H
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)/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:14,21,24,5,17,25,4,22,26,16,19,15,3,23,18,11,20,27,30,1,12,29,28,2,13,6,8,9,7,10,31,32,33,43,34,35,40,37,41,38,36,42,39,44/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s41;s42;s43;/rC:;-1.0014,0,0;.5869,-.8097,0;2.8221,-.1708,0;2.925,-1.1655,0;3.7006,3.973,0;1.2623,5.0001,0;6.5765,-2.7984,0;-.0182,7.3154,0;6.6003,2.7114,0;-1.3079,.9519,0;.3117,.9519,0;-.5007,1.5426,0;-2.2676,-7.2012,0;.1791,-1.7228,0;1.9092,.2375,0;3.8379,-1.5737,0;4.4443,3.3046,0;5.6636,-2.3902,0;.7256,6.6469,0;-1.8598,-6.2882,0;4.7507,-1.9819,0;5.1881,2.6361,0;-1.452,-5.3751,0;-1.0443,-4.462,0;-.6365,-3.5489,0;1.3376,3.5879,0;2.006,4.3316,0;5.9318,1.9677,0;-.2287,-2.6358,0;6.6755,1.2992,0;1.4693,5.9784,0;2.7498,3.6632,0;-1.5903,-.8082,0;3.9076,4.9514,0;.3115,4.6902,0;6.6794,-3.7931,0;-.9689,7.0055,0;7.5786,2.5044,0;7.3865,-2.212,0;.1889,8.2937,0;6.2904,3.6622,0;.6844,-3.0436,0;.6691,2.8442,0;1.0842,-.758,0;3.2271,.1225,0;2.52,-1.4587,0;-1.7648,.7488,0;-1.5585,1.3846,0;.5621,1.3847,0;-.8361,1.9134,0;-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;4.042,-1.1173,0;3.6337,-2.0301,0;4.7785,3.6765,0;4.1101,2.9327,0;5.4595,-2.8466,0;5.8677,-1.9337,0;.3914,6.275,0;1.0598,7.0188,0;-2.3164,-6.0843,0;-1.4033,-6.4921,0;4.9549,-1.5255,0;4.5466,-2.4384,0;5.5223,3.008,0;4.8538,2.2642,0;-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;.9657,3.9221,0;1.7094,3.2537,0;2.3403,4.7035,0;5.5976,1.5958,0;-.6852,-2.432,0;7.1509,1.4541,0;6.572,.81,0;1.9447,6.1334,0;2.6463,3.174,0;7.8429,-2.4161,0;-.183,8.6279,0;6.6246,4.0341,0;1.0892,-2.7502,0;
Duplicates	ChEBI189038_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189038_s0_p0.sdf