CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36220_p0 (11765)

Formula C₃₀H₄₇N₃O₁₀S

MW 641.78

InChIKey CYCIJLWHNZKKBC-MACACTPPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 32

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.97

logP 3.2298

PSA 261.88

MR 168.369

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.60163

PM7_Total_Energy_ev -8009.19248

PM7_Electronic_Energy_ev -79075.47204

PM7_Dipole_Debye 4.50684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 681.65

PM7_COSMO_Volue_cubic_ang 816.7

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.5805

PM7_Electronigativity_ev 4.5805

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 2.701297830565212

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoic acid

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)N

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

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)/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:14,18,21,1,2,3,4,22,5,6,20,23,7,24,8,16,19,15,17,25,26,29,28,30,27,9,11,12,10,13,31,32,33,42,43,34,39,36,40,37,35,41,38,44/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;s41;s42;s43;/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;3.5981,-4.9641,0;1.5981,-6.6962,0;-3,-8.6603,0;1.0981,-9.2942,0;5.9641,-2.866,0;2.5,7.7942,0;4.0981,-4.0981,0;-2.5,-7.7942,0;1.5981,-8.4282,0;2,6.9282,0;4.5981,-3.2321,0;-2,-6.9282,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-1.5,-6.0622,0;1.2321,-5.3301,0;0,3.4641,0;-.5,-4.3301,0;2.0981,-5.8301,0;5.0981,-2.366,0;-1,-5.1962,0;5.5981,-1.5,0;2.0981,-7.5622,0;2.5981,-4.9641,0;4.0981,-5.8301,0;.5981,-6.6962,0;-4,-8.6603,0;.0981,-9.2942,0;6.8301,-2.366,0;-2.5,-9.5263,0;1.5981,-10.1603,0;5.9641,-3.866,0;-.866,3.9641,0;-1.866,-4.6962,0;.366,-4.8301,0;.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;4.5311,-4.3481,0;3.6651,-3.8481,0;-2.933,-7.5442,0;-2.067,-8.0442,0;1.1651,-8.1782,0;2.0311,-8.6782,0;2.433,6.6782,0;1.567,7.1782,0;5.0311,-3.4821,0;4.1651,-2.9821,0;-2.433,-6.6782,0;-1.567,-7.1782,0;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;-1.933,-5.8122,0;-1.067,-6.3122,0;.9821,-5.7631,0;1.4821,-4.8971,0;.433,3.2141,0;-.933,-4.0801,0;2.5311,-6.0801,0;4.6651,-2.116,0;-.567,-5.4462,0;6.0981,-1.5,0;5.3481,-1.067,0;2.5981,-7.5622,0;2.3481,-4.5311,0;-2.75,-9.9593,0;1.3481,-10.5933,0;6.3971,-4.116,0;-1.299,3.7141,0;-2.299,-4.9462,0;

Duplicates ChEBI36220_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p0.sdf

Formula	C₃₀H₄₇N₃O₁₀S
MW	641.78
InChIKey	CYCIJLWHNZKKBC-MACACTPPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	32
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.97
logP	3.2298
PSA	261.88
MR	168.369
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.60163
PM7_Total_Energy_ev	-8009.19248
PM7_Electronic_Energy_ev	-79075.47204
PM7_Dipole_Debye	4.50684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	681.65
PM7_COSMO_Volue_cubic_ang	816.7
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.5805
PM7_Electronigativity_ev	4.5805
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	2.701297830565212
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoic acid
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)N
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)N)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)/f/h32-33,37,39,42H
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)/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:14,18,21,1,2,3,4,22,5,6,20,23,7,24,8,16,19,15,17,25,26,29,28,30,27,9,11,12,10,13,31,32,33,42,43,34,39,36,40,37,35,41,38,44/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;s41;s42;s43;/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;3.5981,-4.9641,0;1.5981,-6.6962,0;-3,-8.6603,0;1.0981,-9.2942,0;5.9641,-2.866,0;2.5,7.7942,0;4.0981,-4.0981,0;-2.5,-7.7942,0;1.5981,-8.4282,0;2,6.9282,0;4.5981,-3.2321,0;-2,-6.9282,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-1.5,-6.0622,0;1.2321,-5.3301,0;0,3.4641,0;-.5,-4.3301,0;2.0981,-5.8301,0;5.0981,-2.366,0;-1,-5.1962,0;5.5981,-1.5,0;2.0981,-7.5622,0;2.5981,-4.9641,0;4.0981,-5.8301,0;.5981,-6.6962,0;-4,-8.6603,0;.0981,-9.2942,0;6.8301,-2.366,0;-2.5,-9.5263,0;1.5981,-10.1603,0;5.9641,-3.866,0;-.866,3.9641,0;-1.866,-4.6962,0;.366,-4.8301,0;.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;4.5311,-4.3481,0;3.6651,-3.8481,0;-2.933,-7.5442,0;-2.067,-8.0442,0;1.1651,-8.1782,0;2.0311,-8.6782,0;2.433,6.6782,0;1.567,7.1782,0;5.0311,-3.4821,0;4.1651,-2.9821,0;-2.433,-6.6782,0;-1.567,-7.1782,0;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;-1.933,-5.8122,0;-1.067,-6.3122,0;.9821,-5.7631,0;1.4821,-4.8971,0;.433,3.2141,0;-.933,-4.0801,0;2.5311,-6.0801,0;4.6651,-2.116,0;-.567,-5.4462,0;6.0981,-1.5,0;5.3481,-1.067,0;2.5981,-7.5622,0;2.3481,-4.5311,0;-2.75,-9.9593,0;1.3481,-10.5933,0;6.3971,-4.116,0;-1.299,3.7141,0;-2.299,-4.9462,0;
Duplicates	ChEBI36220_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36220_p0.sdf