CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16790_t1 (5900)

Formula C₃₃H₃₄N₄O₆

MW 582.65

InChIKey CGSPNIOREWHDGG-WHTUZJQKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 2.3948

PSA 164.71

MR 172.828

ABS 0.11

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.62419

PM7_Total_Energy_ev -7028.34074

PM7_Electronic_Energy_ev -73563.75649

PM7_Dipole_Debye 41.0382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.168

PM7_LUMO_Energy_ev 2.009

PM7_COSMO_Area_square_ang 548.75

PM7_COSMO_Volue_cubic_ang 729.12

PM7_Electron_Affinity_ev -2.009

PM7_Ionization_Energy_ev 3.168

PM7_Energy_Gap_ev 5.177

PM7_Global_Hardness_ev 2.5885

PM7_Global_Softness_ev 0.38632412594166504

PM7_Chemical_Potential_ev -0.5795

PM7_Electronigativity_ev 0.5795

PM7_Back_Donation_Energy_ev -0.647125

PM7_Electrophilicity_ev 0.06486773227738073

OPENEYE_Name 3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-pyrrol-2-yl)methylene]pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2~{R})-3-methyl-5-oxo-4-vinyl-1,2-dihydropyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoate

SMILES c1(c(c(=Cc2c(c(c([nH]2)CC3C(=C(C(=O)N3)C=C)C)C)CCC(=O)[O-])[nH]c1=CC4=NC(=O)C(=C4C=C)C)CCC(=O)[O-])C

Canonical_SMILES C=CC1=C(C)[C@H](NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2C=C)C)/c(c1CCC(=O)O)C

InChI 1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,38,39)(H,40,41)/p-2/fC33H34N4O6/h36H/q-2

InChI_3D 1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b25-14-,29-15-/t26-/m1/s1

AuxInfo 1/1/N:16,17,28,27,25,26,20,21,30,29,33,32,31,19,18,10,9,1,7,5,6,8,2,13,3,24,12,11,4,23,22,15,14,34,35,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;s8;d6;d8;s5;d9;s6;s7;;;w4s11;w3s12;s5d16;s6d17;;;s10;s1;s7;s9;s10;s2;s8;s13s24;s22s29;s23s30;s11s13;s3s4;d12s15;s14s24;d14;d15;d22;d23;s22;s23;s16;s16;s17;s17;s18;s19;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;1.2026,7.9863,0;-2.9904,3.8696,0;3.3894,2.64,0;3.2865,3.6362,0;.6122,7.1774,0;2.4741,2.2373,0;-2.1794,2.47,0;2.3077,3.8486,0;2.1521,7.6728,0;-2.0114,4.081,0;-4.8263,2.8698,0;-.0805,9.1497,0;2.2648,1.2595,0;-1.9711,1.4919,0;-3.9592,2.3717,0;.8969,8.9385,0;2.7619,-2.4292,0;5.9827,1.1319,0;1.1972,6.3644,0;-.5888,-.8082,0;-3.7349,4.5372,0;4.0316,4.3031,0;-.3878,7.1807,0;1.5883,-.8097,0;4.2538,2.1373,0;1.9039,4.7634,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;-1.508,3.2116,0;2.1534,6.6724,0;2.9622,8.2592,0;-1.6067,4.9955,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;-4.8274,3.3698,0;-5.2588,2.6189,0;-.4164,8.7793,0;-.2334,9.6258,0;2.6359,.9244,0;-2.3425,1.1572,0;-3.9582,1.8717,0;1.2328,9.3089,0;.7633,6.1161,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-.3894,6.6807,0;-.3861,7.6807,0;-.8878,7.1824,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.4465,4.5615,0;2.3613,4.9653,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;1.3062,2.9276,0;.5,2.0426,0;2.5578,6.3783,0;

Duplicates ChEBI16790_t1;ChEBI57899_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t1.sdf

Formula	C₃₃H₃₄N₄O₆
MW	582.65
InChIKey	CGSPNIOREWHDGG-WHTUZJQKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	2.3948
PSA	164.71
MR	172.828
ABS	0.11
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.62419
PM7_Total_Energy_ev	-7028.34074
PM7_Electronic_Energy_ev	-73563.75649
PM7_Dipole_Debye	41.0382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.168
PM7_LUMO_Energy_ev	2.009
PM7_COSMO_Area_square_ang	548.75
PM7_COSMO_Volue_cubic_ang	729.12
PM7_Electron_Affinity_ev	-2.009
PM7_Ionization_Energy_ev	3.168
PM7_Energy_Gap_ev	5.177
PM7_Global_Hardness_ev	2.5885
PM7_Global_Softness_ev	0.38632412594166504
PM7_Chemical_Potential_ev	-0.5795
PM7_Electronigativity_ev	0.5795
PM7_Back_Donation_Energy_ev	-0.647125
PM7_Electrophilicity_ev	0.06486773227738073
OPENEYE_Name	3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-pyrrol-2-yl)methylene]pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2~{R})-3-methyl-5-oxo-4-vinyl-1,2-dihydropyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoate
SMILES	c1(c(c(=Cc2c(c(c([nH]2)CC3C(=C(C(=O)N3)C=C)C)C)CCC(=O)[O-])[nH]c1=CC4=NC(=O)C(=C4C=C)C)CCC(=O)[O-])C
Canonical_SMILES	C=CC1=C(C)[C@H](NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2C=C)C)/c(c1CCC(=O)O)C
InChI	1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,38,39)(H,40,41)/p-2/fC33H34N4O6/h36H/q-2
InChI_3D	1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b25-14-,29-15-/t26-/m1/s1
AuxInfo	1/1/N:16,17,28,27,25,26,20,21,30,29,33,32,31,19,18,10,9,1,7,5,6,8,2,13,3,24,12,11,4,23,22,15,14,34,35,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;s8;d6;d8;s5;d9;s6;s7;;;w4s11;w3s12;s5d16;s6d17;;;s10;s1;s7;s9;s10;s2;s8;s13s24;s22s29;s23s30;s11s13;s3s4;d12s15;s14s24;d14;d15;d22;d23;s22;s23;s16;s16;s17;s17;s18;s19;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;1.2026,7.9863,0;-2.9904,3.8696,0;3.3894,2.64,0;3.2865,3.6362,0;.6122,7.1774,0;2.4741,2.2373,0;-2.1794,2.47,0;2.3077,3.8486,0;2.1521,7.6728,0;-2.0114,4.081,0;-4.8263,2.8698,0;-.0805,9.1497,0;2.2648,1.2595,0;-1.9711,1.4919,0;-3.9592,2.3717,0;.8969,8.9385,0;2.7619,-2.4292,0;5.9827,1.1319,0;1.1972,6.3644,0;-.5888,-.8082,0;-3.7349,4.5372,0;4.0316,4.3031,0;-.3878,7.1807,0;1.5883,-.8097,0;4.2538,2.1373,0;1.9039,4.7634,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;-1.508,3.2116,0;2.1534,6.6724,0;2.9622,8.2592,0;-1.6067,4.9955,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;-4.8274,3.3698,0;-5.2588,2.6189,0;-.4164,8.7793,0;-.2334,9.6258,0;2.6359,.9244,0;-2.3425,1.1572,0;-3.9582,1.8717,0;1.2328,9.3089,0;.7633,6.1161,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-.3894,6.6807,0;-.3861,7.6807,0;-.8878,7.1824,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.4465,4.5615,0;2.3613,4.9653,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;1.3062,2.9276,0;.5,2.0426,0;2.5578,6.3783,0;
Duplicates	ChEBI16790_t1;ChEBI57899_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t1.sdf