CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25208_t1 (7482)

Formula C₃₃H₃₈N₄O₆

MW 586.69

InChIKey RSGZDHJZLFEAOU-ARVYTLPXNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.94

logP 3.2419

PSA 171.63

MR 171.398

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.61309

PM7_Total_Energy_ev -7083.5773

PM7_Electronic_Energy_ev -77442.25915

PM7_Dipole_Debye 10.60438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.149

PM7_LUMO_Energy_ev 3.07

PM7_COSMO_Area_square_ang 532.57

PM7_COSMO_Volue_cubic_ang 716.3

PM7_Electron_Affinity_ev -3.07

PM7_Ionization_Energy_ev 3.149

PM7_Energy_Gap_ev 6.219

PM7_Global_Hardness_ev 3.1095

PM7_Global_Softness_ev 0.32159511175430133

PM7_Chemical_Potential_ev -0.0395

PM7_Electronigativity_ev 0.0395

PM7_Back_Donation_Energy_ev -0.777375

PM7_Electrophilicity_ev 0.00025088438655732434

OPENEYE_Name 3-[2-[(~{E})-[(5~{E})-3-(2-carboxylatoethyl)-5-[(3-ethyl-5-hydroxy-4-methyl-1~{H}-pyrrol-2-yl)methylene]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(4-ethyl-3-methyl-5-oxo-pyrrol-2-yl)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoate

SMILES c1(c(c([nH]c1CC2=NC(=O)C(=C2C)CC)C=c3c(c(c(=Cc4c(c(c([nH]4)O)C)CC)[nH]3)C)CCC(=O)[O-])CCC(=O)[O-])C

Canonical_SMILES CCC1=C(C)C(=NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c1/[nH]/c(=C/c2[nH]c(c(c2CC)C)O)/c(c1CCC(=O)O)C

InChI 1/C33H40N4O6/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/h14-15,34-35,37,42H,7-13H2,1-6H3,(H,38,39)(H,40,41)/p-2/fC33H38N4O6/q-2

InChI_3D 1S/C33H40N4O6/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/h14-15,34-35,37,42H,7-13H2,1-6H3,(H,38,39)(H,40,41)/b25-14+,29-15+

AuxInfo 1/1/N:25,26,23,21,22,24,30,31,27,28,32,33,17,18,29,9,1,2,11,10,12,3,4,5,6,13,14,7,8,19,20,15,16,34,35,36,37,40,42,41,43,38,39/E:(38,39)(40,41)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d1;s2;d3;s4;;;s10;d9;s9;d10;d11;s12;s5s13;w6s14;;;s1;s2;s9;s11;;;s3;s4;s7w8;s10s25;s12s26;s19s27;s20s28;s5s7;s6s8;d13s16;s14s15;s15;d16;d19;d20;s19;s20;s17;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s38;/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;-3.0158,.9785,0;.4167,5.7404,0;-.5636,5.5357,0;-3.8265,1.5665,0;-2.2089,1.5691,0;.9113,4.8713,0;-.6743,4.5403,0;-3.5201,2.5201,0;-1.2577,1.2604,0;1.9055,4.7636,0;2.7619,-2.4292,0;5.9849,1.1402,0;-.5888,-.8082,0;4.0315,4.3087,0;-3.0137,-.0215,0;-1.3035,6.2084,0;1.2392,7.5634,0;-6.4402,.7114,0;1.5883,-.8097,0;4.2544,2.143,0;2.2648,1.2595,0;.828,6.6519,0;-5.4898,1.0224,0;2.1751,-1.6195,0;5.1197,1.6416,0;.5008,1.5426,0;1.8037,2.9855,0;-2.5155,2.5213,0;.2418,4.128,0;-1.5428,4.0446,0;-4.1097,3.3278,0;2.3541,-3.3422,0;6.8517,1.6388,0;3.7566,-2.3258,0;5.9833,.1402,0;-1.412,.7848,0;-1.1034,1.736,0;2.2007,5.1671,0;-.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;-3.5137,-.0225,0;-2.5137,-.0204,0;-3.0126,-.5215,0;-.9672,6.5784,0;-1.6399,5.8385,0;-1.6735,6.5448,0;1.695,7.3578,0;.7835,7.7691,0;1.4449,8.0192,0;-6.5957,1.1866,0;-6.2847,.2362,0;-6.9154,.5559,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.0037,1.7104,0;4.5051,2.5756,0;2.6359,.9244,0;1.2838,6.4463,0;.3722,6.8575,0;-5.6452,1.4976,0;-5.3343,.5471,0;1.7703,-1.9129,0;2.58,-1.326,0;5.3704,2.0742,0;4.869,1.209,0;.5,2.0426,0;1.3062,2.9354,0;.3447,3.6387,0;-1.5454,3.5446,0;

Duplicates ChEBI25208_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t1.sdf

Formula	C₃₃H₃₈N₄O₆
MW	586.69
InChIKey	RSGZDHJZLFEAOU-ARVYTLPXNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.94
logP	3.2419
PSA	171.63
MR	171.398
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.61309
PM7_Total_Energy_ev	-7083.5773
PM7_Electronic_Energy_ev	-77442.25915
PM7_Dipole_Debye	10.60438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.149
PM7_LUMO_Energy_ev	3.07
PM7_COSMO_Area_square_ang	532.57
PM7_COSMO_Volue_cubic_ang	716.3
PM7_Electron_Affinity_ev	-3.07
PM7_Ionization_Energy_ev	3.149
PM7_Energy_Gap_ev	6.219
PM7_Global_Hardness_ev	3.1095
PM7_Global_Softness_ev	0.32159511175430133
PM7_Chemical_Potential_ev	-0.0395
PM7_Electronigativity_ev	0.0395
PM7_Back_Donation_Energy_ev	-0.777375
PM7_Electrophilicity_ev	0.00025088438655732434
OPENEYE_Name	3-[2-[(~{E})-[(5~{E})-3-(2-carboxylatoethyl)-5-[(3-ethyl-5-hydroxy-4-methyl-1~{H}-pyrrol-2-yl)methylene]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(4-ethyl-3-methyl-5-oxo-pyrrol-2-yl)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoate
SMILES	c1(c(c([nH]c1CC2=NC(=O)C(=C2C)CC)C=c3c(c(c(=Cc4c(c(c([nH]4)O)C)CC)[nH]3)C)CCC(=O)[O-])CCC(=O)[O-])C
Canonical_SMILES	CCC1=C(C)C(=NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c1/[nH]/c(=C/c2[nH]c(c(c2CC)C)O)/c(c1CCC(=O)O)C
InChI	1/C33H40N4O6/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/h14-15,34-35,37,42H,7-13H2,1-6H3,(H,38,39)(H,40,41)/p-2/fC33H38N4O6/q-2
InChI_3D	1S/C33H40N4O6/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/h14-15,34-35,37,42H,7-13H2,1-6H3,(H,38,39)(H,40,41)/b25-14+,29-15+
AuxInfo	1/1/N:25,26,23,21,22,24,30,31,27,28,32,33,17,18,29,9,1,2,11,10,12,3,4,5,6,13,14,7,8,19,20,15,16,34,35,36,37,40,42,41,43,38,39/E:(38,39)(40,41)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d1;s2;d3;s4;;;s10;d9;s9;d10;d11;s12;s5s13;w6s14;;;s1;s2;s9;s11;;;s3;s4;s7w8;s10s25;s12s26;s19s27;s20s28;s5s7;s6s8;d13s16;s14s15;s15;d16;d19;d20;s19;s20;s17;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s38;/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;-3.0158,.9785,0;.4167,5.7404,0;-.5636,5.5357,0;-3.8265,1.5665,0;-2.2089,1.5691,0;.9113,4.8713,0;-.6743,4.5403,0;-3.5201,2.5201,0;-1.2577,1.2604,0;1.9055,4.7636,0;2.7619,-2.4292,0;5.9849,1.1402,0;-.5888,-.8082,0;4.0315,4.3087,0;-3.0137,-.0215,0;-1.3035,6.2084,0;1.2392,7.5634,0;-6.4402,.7114,0;1.5883,-.8097,0;4.2544,2.143,0;2.2648,1.2595,0;.828,6.6519,0;-5.4898,1.0224,0;2.1751,-1.6195,0;5.1197,1.6416,0;.5008,1.5426,0;1.8037,2.9855,0;-2.5155,2.5213,0;.2418,4.128,0;-1.5428,4.0446,0;-4.1097,3.3278,0;2.3541,-3.3422,0;6.8517,1.6388,0;3.7566,-2.3258,0;5.9833,.1402,0;-1.412,.7848,0;-1.1034,1.736,0;2.2007,5.1671,0;-.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;-3.5137,-.0225,0;-2.5137,-.0204,0;-3.0126,-.5215,0;-.9672,6.5784,0;-1.6399,5.8385,0;-1.6735,6.5448,0;1.695,7.3578,0;.7835,7.7691,0;1.4449,8.0192,0;-6.5957,1.1866,0;-6.2847,.2362,0;-6.9154,.5559,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.0037,1.7104,0;4.5051,2.5756,0;2.6359,.9244,0;1.2838,6.4463,0;.3722,6.8575,0;-5.6452,1.4976,0;-5.3343,.5471,0;1.7703,-1.9129,0;2.58,-1.326,0;5.3704,2.0742,0;4.869,1.209,0;.5,2.0426,0;1.3062,2.9354,0;.3447,3.6387,0;-1.5454,3.5446,0;
Duplicates	ChEBI25208_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t1.sdf