CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36220_p7 (11766)

Formula C₃₀H₄₅N₃O₁₀S

MW 639.76

InChIKey CYCIJLWHNZKKBC-NMFZERRMNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 92

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 32

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.16

logP 1.8127

PSA 263.5

MR 169.627

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -490.28813

PM7_Total_Energy_ev -7984.62213

PM7_Electronic_Energy_ev -79652.46845

PM7_Dipole_Debye 38.43291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.756

PM7_LUMO_Energy_ev 2.259

PM7_COSMO_Area_square_ang 649.95

PM7_COSMO_Volue_cubic_ang 786.97

PM7_Electron_Affinity_ev -2.259

PM7_Ionization_Energy_ev 3.756

PM7_Energy_Gap_ev 6.015

PM7_Global_Hardness_ev 3.0075

PM7_Global_Softness_ev 0.3325020781379884

PM7_Chemical_Potential_ev -0.7485

PM7_Electronigativity_ev 0.7485

PM7_Back_Donation_Energy_ev -0.751875

PM7_Electrophilicity_ev 0.09314251870324189

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoate

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

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

InChI 1/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(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/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p+1/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1

AuxInfo 1/1/N:14,18,21,1,2,3,4,22,5,6,20,23,7,24,8,16,19,15,17,25,26,29,28,30,27,9,11,12,10,13,31,32,33,42,43,34,36,39,37,40,35,38,41,44/E:(37,38)(39,40)(42,43)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;;;;;s9;s11;s12;s14;s15;s16;s18;s21;s22;s20;;s7s23;s8;s10s25;s13s19;s24s27;s29;s10s17;s9s28;d9;d10;d11;d12;d13;s11;s12;s13;s26;s30;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;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;s27;s28;s29;s30;s31;s31;s32;s33;s42;s43;s31;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.866,-5.4282,0;-2.5,-7.7942,0;3.8301,-6.8301,0;-3,-10.3923,0;-5.9641,-4.7942,0;2.5,7.7942,0;-3.7321,-4.9282,0;2.9641,-6.3301,0;-2.5,-9.5263,0;2,6.9282,0;-4.5981,-4.4282,0;2.0981,-5.8301,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;1.2321,-5.3301,0;-1.5,-6.0622,0;0,3.4641,0;-.5,-4.3301,0;-2,-6.9282,0;-5.4641,-3.9282,0;.366,-4.8301,0;-6.3301,-3.4282,0;-2,-8.6603,0;-2.866,-6.4282,0;-2,-4.9282,0;-3.5,-7.7942,0;3.8301,-7.8301,0;-4,-10.3923,0;-5.4641,-5.6603,0;4.6962,-6.3301,0;-2.5,-11.2583,0;-6.9641,-4.7942,0;-.866,3.9641,0;-.134,-5.6962,0;-1,-5.1962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1,2.5981,0;.5,-3.4641,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;-3.4821,-4.4952,0;-3.9821,-5.3612,0;2.7141,-6.7631,0;3.2141,-5.8971,0;-2.933,-9.2763,0;-2.067,-9.7763,0;2.433,6.6782,0;1.567,7.1782,0;-4.3481,-3.9952,0;-4.8481,-4.8612,0;1.8481,-6.2631,0;2.3481,-5.3971,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;.9821,-5.7631,0;1.4821,-4.8971,0;-1.933,-5.8122,0;-1.067,-6.3122,0;.433,3.2141,0;-.933,-4.0801,0;-1.567,-7.1782,0;-5.2141,-3.4952,0;.616,-4.3971,0;-6.0801,-2.9952,0;-6.5801,-3.8612,0;-1.5,-8.6603,0;-3.299,-6.6782,0;-1.299,3.7141,0;.116,-6.1292,0;-6.7631,-3.1782,0;

Duplicates ChEBI36220_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p7.sdf

Formula	C₃₀H₄₅N₃O₁₀S
MW	639.76
InChIKey	CYCIJLWHNZKKBC-NMFZERRMNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	92
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	32
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.16
logP	1.8127
PSA	263.5
MR	169.627
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-490.28813
PM7_Total_Energy_ev	-7984.62213
PM7_Electronic_Energy_ev	-79652.46845
PM7_Dipole_Debye	38.43291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.756
PM7_LUMO_Energy_ev	2.259
PM7_COSMO_Area_square_ang	649.95
PM7_COSMO_Volue_cubic_ang	786.97
PM7_Electron_Affinity_ev	-2.259
PM7_Ionization_Energy_ev	3.756
PM7_Energy_Gap_ev	6.015
PM7_Global_Hardness_ev	3.0075
PM7_Global_Softness_ev	0.3325020781379884
PM7_Chemical_Potential_ev	-0.7485
PM7_Electronigativity_ev	0.7485
PM7_Back_Donation_Energy_ev	-0.751875
PM7_Electrophilicity_ev	0.09314251870324189
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoate
SMILES	C(=CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])O
InChI	1/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(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/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p+1/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1
AuxInfo	1/1/N:14,18,21,1,2,3,4,22,5,6,20,23,7,24,8,16,19,15,17,25,26,29,28,30,27,9,11,12,10,13,31,32,33,42,43,34,36,39,37,40,35,38,41,44/E:(37,38)(39,40)(42,43)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;;;;;s9;s11;s12;s14;s15;s16;s18;s21;s22;s20;;s7s23;s8;s10s25;s13s19;s24s27;s29;s10s17;s9s28;d9;d10;d11;d12;d13;s11;s12;s13;s26;s30;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;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;s27;s28;s29;s30;s31;s31;s32;s33;s42;s43;s31;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.866,-5.4282,0;-2.5,-7.7942,0;3.8301,-6.8301,0;-3,-10.3923,0;-5.9641,-4.7942,0;2.5,7.7942,0;-3.7321,-4.9282,0;2.9641,-6.3301,0;-2.5,-9.5263,0;2,6.9282,0;-4.5981,-4.4282,0;2.0981,-5.8301,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;1.2321,-5.3301,0;-1.5,-6.0622,0;0,3.4641,0;-.5,-4.3301,0;-2,-6.9282,0;-5.4641,-3.9282,0;.366,-4.8301,0;-6.3301,-3.4282,0;-2,-8.6603,0;-2.866,-6.4282,0;-2,-4.9282,0;-3.5,-7.7942,0;3.8301,-7.8301,0;-4,-10.3923,0;-5.4641,-5.6603,0;4.6962,-6.3301,0;-2.5,-11.2583,0;-6.9641,-4.7942,0;-.866,3.9641,0;-.134,-5.6962,0;-1,-5.1962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1,2.5981,0;.5,-3.4641,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;-3.4821,-4.4952,0;-3.9821,-5.3612,0;2.7141,-6.7631,0;3.2141,-5.8971,0;-2.933,-9.2763,0;-2.067,-9.7763,0;2.433,6.6782,0;1.567,7.1782,0;-4.3481,-3.9952,0;-4.8481,-4.8612,0;1.8481,-6.2631,0;2.3481,-5.3971,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;.9821,-5.7631,0;1.4821,-4.8971,0;-1.933,-5.8122,0;-1.067,-6.3122,0;.433,3.2141,0;-.933,-4.0801,0;-1.567,-7.1782,0;-5.2141,-3.4952,0;.616,-4.3971,0;-6.0801,-2.9952,0;-6.5801,-3.8612,0;-1.5,-8.6603,0;-3.299,-6.6782,0;-1.299,3.7141,0;.116,-6.1292,0;-6.7631,-3.1782,0;
Duplicates	ChEBI36220_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p7.sdf