CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16427_t1 (5638)

Formula C₃₉H₄₂N₄O₁₂

MW 758.78

InChIKey ITUIESORNZHQKP-KACVYVECNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 99

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 2.82

logP 1.2895

PSA 267.52

MR 203.849

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.12108

PM7_Total_Energy_ev -9646.03131

PM7_Electronic_Energy_ev -115552.54949

PM7_Dipole_Debye 39.99864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.087

PM7_LUMO_Energy_ev 1.495

PM7_COSMO_Area_square_ang 649.45

PM7_COSMO_Volue_cubic_ang 884.89

PM7_Electron_Affinity_ev -1.495

PM7_Ionization_Energy_ev 3.087

PM7_Energy_Gap_ev 4.582

PM7_Global_Hardness_ev 2.291

PM7_Global_Softness_ev 0.43649061545176776

PM7_Chemical_Potential_ev -0.796

PM7_Electronigativity_ev 0.796

PM7_Back_Donation_Energy_ev -0.57275

PM7_Electrophilicity_ev 0.13828371890004365

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[(2~{Z},5~{E})-2-[[3-(2-carboxylatoethyl)-4-methyl-5-[(~{E})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]methylene]-5-[(5-hydroxy-4-methyl-3-vinyl-1~{H}-pyrrol-2-yl)methylene]-4-methyl-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1(c(c(=Cc2c(c(c([nH]2)C=C3C(=C(C(=O)N3)C=C)C)C)CCC(=O)[O-])[nH]c1=Cc4c(c(c([nH]4)O)C)C=C)CCC(=O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C

Canonical_SMILES C=CC1=C(C)/C(=Cc2[nH]c(c(c2C)CCC(=O)O)/C=c/2[nH]/c(=C/c3[nH]c(c(c3C=C)C)O)/c(c2CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)C)/NC1=O

InChI 1/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-15,32-35,39-41,43,47-50H,1-2,9-12H2,3-6H3,(H,42,51)(H,44,45)(H,52,53)/p-2/fC39H42N4O12/h42H/q-2

InChI_3D 1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-15,32-35,39-41,43,47-50H,1-2,9-12H2,3-6H3,(H,42,51)(H,44,45)(H,52,53)/b25-14+,26-13+,29-15-/t32-,33-,34+,35-,39+/m0/s1

AuxInfo 1/1/N:17,18,34,32,31,33,21,22,35,36,38,39,20,19,37,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,25,28,27,29,26,16,15,23,30,41,40,43,42,47,51,48,53,52,54,45,44,46,50,55,49/E:(44,45)(52,53)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;s9;d10;d9;s12;s10;d11;;;w5s13;s6w14;s9d17;s10d18;;;;s23;s26;s27;s28;s29;s1;s2;s11;s12;s4;s3;w7s8;s24s35;s25s36;s5s7;s6s8;s13s16;s14s15;d15;s16;d23;d24;d25;s26s30;s23;s24;s27;s28;s29;s25s30;s17;s17;s18;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s38;s39;s39;s40;s41;s42;s43;s45;s52;s53;s54;/rC:;3.2873,3.6407,0;1.0015,0,0;3.3892,2.6444,0;-.3065,.9518,0;2.3093,3.8487,0;1.3133,.9518,0;2.4741,2.2373,0;-3.5352,.2994,0;-.5681,5.5361,0;-4.036,-.5679,0;.4124,5.7398,0;-2.5577,.0889,0;.9113,4.8713,0;-.6746,4.5418,0;-3.3676,-1.3139,0;-4.9352,1.3193,0;-2.2611,5.9018,0;-1.2577,1.2604,0;1.9055,4.7636,0;-3.9408,1.2135,0;-1.3091,6.2077,0;2.6728,-6.1786,0;5.9849,1.1402,0;2.7619,-2.4292,0;3.3771,-4.5766,0;4.212,-5.1364,0;5.1083,-4.693,0;5.1783,-3.6954,0;4.3434,-3.1356,0;-.5888,-.8082,0;4.0315,4.3087,0;-5.0306,-.6713,0;.8223,6.6519,0;4.2544,2.143,0;1.5883,-.8097,0;2.2648,1.2595,0;5.1197,1.6416,0;2.1751,-1.6195,0;.5008,1.5426,0;1.8037,2.9855,0;-2.4497,-.9056,0;.2359,4.1276,0;-1.5432,4.0462,0;-3.5769,-2.2917,0;1.6788,-6.2878,0;6.8517,1.6388,0;2.3541,-3.3422,0;3.4386,-3.5733,0;3.2644,-6.9849,0;5.9833,.1402,0;5.2472,-6.5474,0;6.8484,-4.507,0;5.8872,-2.0954,0;3.7566,-2.3258,0;-5.1379,1.7763,0;-5.2296,.9152,0;-2.3667,5.4131,0;-2.6316,6.2376,0;-1.3618,1.7495,0;2.2007,5.1671,0;-3.6464,1.6176,0;-1.2035,6.6964,0;2.8912,-4.4589,0;3.866,-5.4974,0;5.2479,-5.1731,0;5.6635,-3.816,0;4.6904,-2.7756,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.3655,3.9366,0;3.6974,4.6808,0;4.4035,4.6427,0;-4.979,-1.1686,0;-5.0823,-.174,0;-5.528,-.7229,0;1.2783,6.447,0;1.0272,7.108,0;.3662,6.8569,0;4.0037,1.7104,0;4.5051,2.5756,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6359,.9244,0;5.3704,2.0742,0;4.869,1.209,0;1.7703,-1.9129,0;2.58,-1.326,0;.5,2.0426,0;1.3062,2.9354,0;-2.0163,-1.155,0;.3369,3.6379,0;-3.2058,-2.6268,0;5.046,-7.0051,0;7.143,-4.911,0;6.3844,-2.0423,0;

Duplicates ChEBI16427_t1;ChEBI57767_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t1.sdf

Formula	C₃₉H₄₂N₄O₁₂
MW	758.78
InChIKey	ITUIESORNZHQKP-KACVYVECNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	99
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	2.82
logP	1.2895
PSA	267.52
MR	203.849
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.12108
PM7_Total_Energy_ev	-9646.03131
PM7_Electronic_Energy_ev	-115552.54949
PM7_Dipole_Debye	39.99864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.087
PM7_LUMO_Energy_ev	1.495
PM7_COSMO_Area_square_ang	649.45
PM7_COSMO_Volue_cubic_ang	884.89
PM7_Electron_Affinity_ev	-1.495
PM7_Ionization_Energy_ev	3.087
PM7_Energy_Gap_ev	4.582
PM7_Global_Hardness_ev	2.291
PM7_Global_Softness_ev	0.43649061545176776
PM7_Chemical_Potential_ev	-0.796
PM7_Electronigativity_ev	0.796
PM7_Back_Donation_Energy_ev	-0.57275
PM7_Electrophilicity_ev	0.13828371890004365
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[(2~{Z},5~{E})-2-[[3-(2-carboxylatoethyl)-4-methyl-5-[(~{E})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]methylene]-5-[(5-hydroxy-4-methyl-3-vinyl-1~{H}-pyrrol-2-yl)methylene]-4-methyl-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1(c(c(=Cc2c(c(c([nH]2)C=C3C(=C(C(=O)N3)C=C)C)C)CCC(=O)[O-])[nH]c1=Cc4c(c(c([nH]4)O)C)C=C)CCC(=O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C
Canonical_SMILES	C=CC1=C(C)/C(=Cc2[nH]c(c(c2C)CCC(=O)O)/C=c/2[nH]/c(=C/c3[nH]c(c(c3C=C)C)O)/c(c2CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)C)/NC1=O
InChI	1/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-15,32-35,39-41,43,47-50H,1-2,9-12H2,3-6H3,(H,42,51)(H,44,45)(H,52,53)/p-2/fC39H42N4O12/h42H/q-2
InChI_3D	1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-15,32-35,39-41,43,47-50H,1-2,9-12H2,3-6H3,(H,42,51)(H,44,45)(H,52,53)/b25-14+,26-13+,29-15-/t32-,33-,34+,35-,39+/m0/s1
AuxInfo	1/1/N:17,18,34,32,31,33,21,22,35,36,38,39,20,19,37,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,25,28,27,29,26,16,15,23,30,41,40,43,42,47,51,48,53,52,54,45,44,46,50,55,49/E:(44,45)(52,53)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;s9;d10;d9;s12;s10;d11;;;w5s13;s6w14;s9d17;s10d18;;;;s23;s26;s27;s28;s29;s1;s2;s11;s12;s4;s3;w7s8;s24s35;s25s36;s5s7;s6s8;s13s16;s14s15;d15;s16;d23;d24;d25;s26s30;s23;s24;s27;s28;s29;s25s30;s17;s17;s18;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s38;s39;s39;s40;s41;s42;s43;s45;s52;s53;s54;/rC:;3.2873,3.6407,0;1.0015,0,0;3.3892,2.6444,0;-.3065,.9518,0;2.3093,3.8487,0;1.3133,.9518,0;2.4741,2.2373,0;-3.5352,.2994,0;-.5681,5.5361,0;-4.036,-.5679,0;.4124,5.7398,0;-2.5577,.0889,0;.9113,4.8713,0;-.6746,4.5418,0;-3.3676,-1.3139,0;-4.9352,1.3193,0;-2.2611,5.9018,0;-1.2577,1.2604,0;1.9055,4.7636,0;-3.9408,1.2135,0;-1.3091,6.2077,0;2.6728,-6.1786,0;5.9849,1.1402,0;2.7619,-2.4292,0;3.3771,-4.5766,0;4.212,-5.1364,0;5.1083,-4.693,0;5.1783,-3.6954,0;4.3434,-3.1356,0;-.5888,-.8082,0;4.0315,4.3087,0;-5.0306,-.6713,0;.8223,6.6519,0;4.2544,2.143,0;1.5883,-.8097,0;2.2648,1.2595,0;5.1197,1.6416,0;2.1751,-1.6195,0;.5008,1.5426,0;1.8037,2.9855,0;-2.4497,-.9056,0;.2359,4.1276,0;-1.5432,4.0462,0;-3.5769,-2.2917,0;1.6788,-6.2878,0;6.8517,1.6388,0;2.3541,-3.3422,0;3.4386,-3.5733,0;3.2644,-6.9849,0;5.9833,.1402,0;5.2472,-6.5474,0;6.8484,-4.507,0;5.8872,-2.0954,0;3.7566,-2.3258,0;-5.1379,1.7763,0;-5.2296,.9152,0;-2.3667,5.4131,0;-2.6316,6.2376,0;-1.3618,1.7495,0;2.2007,5.1671,0;-3.6464,1.6176,0;-1.2035,6.6964,0;2.8912,-4.4589,0;3.866,-5.4974,0;5.2479,-5.1731,0;5.6635,-3.816,0;4.6904,-2.7756,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.3655,3.9366,0;3.6974,4.6808,0;4.4035,4.6427,0;-4.979,-1.1686,0;-5.0823,-.174,0;-5.528,-.7229,0;1.2783,6.447,0;1.0272,7.108,0;.3662,6.8569,0;4.0037,1.7104,0;4.5051,2.5756,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6359,.9244,0;5.3704,2.0742,0;4.869,1.209,0;1.7703,-1.9129,0;2.58,-1.326,0;.5,2.0426,0;1.3062,2.9354,0;-2.0163,-1.155,0;.3369,3.6379,0;-3.2058,-2.6268,0;5.046,-7.0051,0;7.143,-4.911,0;6.3844,-2.0423,0;
Duplicates	ChEBI16427_t1;ChEBI57767_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t1.sdf