CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29580_s0_p7 (8709)

Formula C₃₀H₁₉N₄O₅

MW 515.5

InChIKey UKIWBNUQYNWUEY-VLDTWQLRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.23

logP 4.676

PSA 137.38

MR 146.188

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.19018

PM7_Total_Energy_ev -6160.08057

PM7_Electronic_Energy_ev -58384.8578

PM7_Dipole_Debye 24.81688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.992

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 466.86

PM7_COSMO_Volue_cubic_ang 567.47

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 5.992

PM7_Energy_Gap_ev 4.781

PM7_Global_Hardness_ev 2.3905

PM7_Global_Softness_ev 0.4183225266680611

PM7_Chemical_Potential_ev -3.6015

PM7_Electronigativity_ev 3.6015

PM7_Back_Donation_Energy_ev -0.597625

PM7_Electrophilicity_ev 2.7129893850658857

OPENEYE_Name (16~{R})-11-[(1~{S})-1-hydroxyethyl]-16-methyl-6,13,22-triaza-1-azoniaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{21,29}.0^{23,28}]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19,21,23,25,27-tetradecaene-4,24-dicarboxylate

SMILES c1cc(c2c(c1)[n+]-3c4c(cccc4n2)C(c5c3cc(c6c5nc7c(cccc7n6)C(C)O)C(=O)[O-])C)C(=O)[O-]

Canonical_SMILES OC(=O)c1cc2c(c3c1nc1cccc(c1n3)[C@@H](O)C)[C@H](C)c1c3[n+]2c2cccc(c2nc3ccc1)C(=O)O

InChI 1/C30H20N4O5/c1-13-15-6-3-10-20-28(15)34(21-11-5-8-17(29(36)37)25(21)32-20)22-12-18(30(38)39)26-27(23(13)22)33-24-16(14(2)35)7-4-9-19(24)31-26/h3-14,35H,1-2H3,(H-,36,37,38,39)/p-1/fC30H19N4O5/q-1

InChI_3D 1S/C30H20N4O5/c1-13-15-6-3-10-20-28(15)34(21-11-5-8-17(29(36)37)25(21)32-20)22-12-18(30(38)39)26-27(23(13)22)33-24-16(14(2)35)7-4-9-19(24)31-26/h3-14,35H,1-2H3,(H-,36,37,38,39)/p+1/t13-,14+/m1/s1

AuxInfo 1/2/N:28,29,2,3,1,5,6,4,7,9,8,10,27,30,13,15,11,12,16,20,21,24,14,19,22,17,18,23,25,26,31,33,32,34,39,35,37,36,38/E:(36,37)(38,39)/F:m/E:m/CRV:34+1,39-1/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-O-OHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s3;s1;d2;;s4;d10;d5;;s6;d7;s12;s14s17;d15s16;s9;d8;d11s21;s13s20;s10d14;s11;s12;s13s14;s27;;s15s29;s16d17;d18s19;d20s22;s21d23s24;d25;d26;s25;s26;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s28;s28;s28;s29;s29;s29;s30;s39;/rC:;4,-3.4641,0;7,3.4641,0;-.5,-.866,0;4.5,-2.5981,0;7.5,2.5981,0;6,3.4641,0;1,0,0;3,-3.4641,0;2.5,.866,0;0,-1.7321,0;3,1.732,0;4,-1.7321,0;4,0,0;7,1.732,0;5.5,2.5981,0;4,1.732,0;4.5,.866,0;6,1.732,0;2.5,-2.5981,0;1.5,-.866,0;1,-1.7321,0;3,-1.7321,0;3,0,0;-.5,-2.5981,0;2.5,2.5981,0;4.5,-.866,0;5.266,-1.5088,0;8,0,0;7.5,.866,0;4.5,2.5981,0;5.5,.866,0;1.5,-2.5981,0;2.5,-.866,0;-1.5,-2.5981,0;3,3.4641,0;0,-3.4641,0;1.5,2.5981,0;8.366,1.366,0;-.25,.433,0;4.25,-3.8971,0;7.25,3.8971,0;-1,-.866,0;5,-2.5981,0;8,2.5981,0;5.75,3.8971,0;1.25,.433,0;2.75,-3.8971,0;2,.866,0;4.883,-.5446,0;4.9447,-1.8918,0;5.5874,-1.1258,0;5.6491,-1.8302,0;8.433,.25,0;7.567,-.25,0;8.25,-.433,0;7.067,.616,0;8.799,1.116,0;

Duplicates ChEBI29580_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29580_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29580_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29580_s0_p7.sdf

Formula	C₃₀H₁₉N₄O₅
MW	515.5
InChIKey	UKIWBNUQYNWUEY-VLDTWQLRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.23
logP	4.676
PSA	137.38
MR	146.188
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.19018
PM7_Total_Energy_ev	-6160.08057
PM7_Electronic_Energy_ev	-58384.8578
PM7_Dipole_Debye	24.81688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.992
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	466.86
PM7_COSMO_Volue_cubic_ang	567.47
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	5.992
PM7_Energy_Gap_ev	4.781
PM7_Global_Hardness_ev	2.3905
PM7_Global_Softness_ev	0.4183225266680611
PM7_Chemical_Potential_ev	-3.6015
PM7_Electronigativity_ev	3.6015
PM7_Back_Donation_Energy_ev	-0.597625
PM7_Electrophilicity_ev	2.7129893850658857
OPENEYE_Name	(16~{R})-11-[(1~{S})-1-hydroxyethyl]-16-methyl-6,13,22-triaza-1-azoniaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{21,29}.0^{23,28}]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19,21,23,25,27-tetradecaene-4,24-dicarboxylate
SMILES	c1cc(c2c(c1)[n+]-3c4c(cccc4n2)C(c5c3cc(c6c5nc7c(cccc7n6)C(C)O)C(=O)[O-])C)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cc2c(c3c1nc1cccc(c1n3)[C@@H](O)C)[C@H](C)c1c3[n+]2c2cccc(c2nc3ccc1)C(=O)O
InChI	1/C30H20N4O5/c1-13-15-6-3-10-20-28(15)34(21-11-5-8-17(29(36)37)25(21)32-20)22-12-18(30(38)39)26-27(23(13)22)33-24-16(14(2)35)7-4-9-19(24)31-26/h3-14,35H,1-2H3,(H-,36,37,38,39)/p-1/fC30H19N4O5/q-1
InChI_3D	1S/C30H20N4O5/c1-13-15-6-3-10-20-28(15)34(21-11-5-8-17(29(36)37)25(21)32-20)22-12-18(30(38)39)26-27(23(13)22)33-24-16(14(2)35)7-4-9-19(24)31-26/h3-14,35H,1-2H3,(H-,36,37,38,39)/p+1/t13-,14+/m1/s1
AuxInfo	1/2/N:28,29,2,3,1,5,6,4,7,9,8,10,27,30,13,15,11,12,16,20,21,24,14,19,22,17,18,23,25,26,31,33,32,34,39,35,37,36,38/E:(36,37)(38,39)/F:m/E:m/CRV:34+1,39-1/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-O-OHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s3;s1;d2;;s4;d10;d5;;s6;d7;s12;s14s17;d15s16;s9;d8;d11s21;s13s20;s10d14;s11;s12;s13s14;s27;;s15s29;s16d17;d18s19;d20s22;s21d23s24;d25;d26;s25;s26;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s28;s28;s28;s29;s29;s29;s30;s39;/rC:;4,-3.4641,0;7,3.4641,0;-.5,-.866,0;4.5,-2.5981,0;7.5,2.5981,0;6,3.4641,0;1,0,0;3,-3.4641,0;2.5,.866,0;0,-1.7321,0;3,1.732,0;4,-1.7321,0;4,0,0;7,1.732,0;5.5,2.5981,0;4,1.732,0;4.5,.866,0;6,1.732,0;2.5,-2.5981,0;1.5,-.866,0;1,-1.7321,0;3,-1.7321,0;3,0,0;-.5,-2.5981,0;2.5,2.5981,0;4.5,-.866,0;5.266,-1.5088,0;8,0,0;7.5,.866,0;4.5,2.5981,0;5.5,.866,0;1.5,-2.5981,0;2.5,-.866,0;-1.5,-2.5981,0;3,3.4641,0;0,-3.4641,0;1.5,2.5981,0;8.366,1.366,0;-.25,.433,0;4.25,-3.8971,0;7.25,3.8971,0;-1,-.866,0;5,-2.5981,0;8,2.5981,0;5.75,3.8971,0;1.25,.433,0;2.75,-3.8971,0;2,.866,0;4.883,-.5446,0;4.9447,-1.8918,0;5.5874,-1.1258,0;5.6491,-1.8302,0;8.433,.25,0;7.567,-.25,0;8.25,-.433,0;7.067,.616,0;8.799,1.116,0;
Duplicates	ChEBI29580_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29580_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29580_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29580_s0_p7.sdf