CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15619_t0 (5027)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey DKMLMZVDTGOEGU-XUJUVXEQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.06

logP 4.9796

PSA 160.95

MR 177.144

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.84972

PM7_Total_Energy_ev -7054.71577

PM7_Electronic_Energy_ev -77285.54425

PM7_Dipole_Debye 1.43548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.969

PM7_LUMO_Energy_ev -1.666

PM7_COSMO_Area_square_ang 528.99

PM7_COSMO_Volue_cubic_ang 729.92

PM7_Electron_Affinity_ev 1.666

PM7_Ionization_Energy_ev 7.969

PM7_Energy_Gap_ev 6.303

PM7_Global_Hardness_ev 3.1515

PM7_Global_Softness_ev 0.31730921783277805

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -0.787875

PM7_Electrophilicity_ev 3.682104751705537

OPENEYE_Name 3-[2-[(~{Z})-[3-(2-carboxyethyl)-4-methyl-5-[(~{Z})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{Z},4~{R})-3-ethylidene-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

SMILES c1(c(c([nH]c1C=C2C(=CC)C(C(=O)N2)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C

Canonical_SMILES C/C=C/1C(=Cc2[nH]c(c(c2C)CCC(=O)O)/C=C/2N=C(C(=C2CCC(=O)O)C)/C=C/2NC(=O)C(=C2C)C=C)NC(=O)[C@@H]1C

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/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H

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/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1

AuxInfo 1/1/N:28,16,26,27,25,29,20,19,31,30,33,32,21,18,17,6,8,1,24,9,5,7,2,13,3,11,12,10,4,23,22,15,14,34,35,36,37,41,43,40,42,39,38/E:(38,39)(40,41)/F:28,16,26,27,25,29,20,19,31,30,33,32,21,18,17,6,8,1,24,9,5,7,2,13,3,11,12,10,4,23,22,15,14,34,35,36,37,43,41,42,40,39,38/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;d7;;s7;s6;s9;s8;s5;;;s4w10;s3w12;s5d16;w9;w11s13;;;s9s15;s1;s6;s8;s20;s24;s2;s7;s22s30;s23s31;s10d13;s3s4;s11s14;s12s15;d14;d15;d22;d23;s22;s23;s16;s16;s17;s18;s19;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;s37;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6972,7.7977,0;1.8859,7.2105,0;3.3894,2.64,0;3.2865,3.6362,0;-2.3809,2.642,0;2.4741,2.2373,0;2.1914,6.2567,0;-1.466,2.2385,0;2.3077,3.8486,0;3.5036,7.2064,0;-1.298,3.8496,0;3.5679,9.295,0;2.2648,1.2595,0;-1.2577,1.2604,0;2.7004,8.7977,0;-3.2458,2.1402,0;1.601,5.4496,0;2.7619,-2.4292,0;5.9827,1.1319,0;-2.277,3.6381,0;-.5888,-.8082,0;.9358,7.5224,0;4.0316,4.3031,0;-3.2437,1.1402,0;-2.4642,5.3781,0;1.5883,-.8097,0;4.2538,2.1373,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;3.196,6.2545,0;-.7947,2.9802,0;4.4551,7.5141,0;-.8933,4.764,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;4.0002,9.0437,0;3.5695,9.795,0;2.6359,.9244,0;-1.6291,.9257,0;2.2681,9.0491,0;-3.6794,2.3893,0;1.1039,5.5034,0;-2.777,3.6373,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;.7799,7.0474,0;1.0918,7.9975,0;.4608,7.6784,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-2.7437,1.1413,0;-3.7437,1.1391,0;-3.2426,.6402,0;-1.967,5.4316,0;-2.9613,5.3246,0;-2.5176,5.8752,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;3.4898,5.8499,0;-.2974,2.9275,0;4.05,-2.7307,0;7.2825,1.3778,0;

Duplicates ChEBI15619_t0;ChEBI26116_t0;ChEBI146182_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t0.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	DKMLMZVDTGOEGU-XUJUVXEQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.06
logP	4.9796
PSA	160.95
MR	177.144
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.84972
PM7_Total_Energy_ev	-7054.71577
PM7_Electronic_Energy_ev	-77285.54425
PM7_Dipole_Debye	1.43548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.969
PM7_LUMO_Energy_ev	-1.666
PM7_COSMO_Area_square_ang	528.99
PM7_COSMO_Volue_cubic_ang	729.92
PM7_Electron_Affinity_ev	1.666
PM7_Ionization_Energy_ev	7.969
PM7_Energy_Gap_ev	6.303
PM7_Global_Hardness_ev	3.1515
PM7_Global_Softness_ev	0.31730921783277805
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-0.787875
PM7_Electrophilicity_ev	3.682104751705537
OPENEYE_Name	3-[2-[(~{Z})-[3-(2-carboxyethyl)-4-methyl-5-[(~{Z})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{Z},4~{R})-3-ethylidene-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=CC)C(C(=O)N2)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C
Canonical_SMILES	C/C=C/1C(=Cc2[nH]c(c(c2C)CCC(=O)O)/C=C/2N=C(C(=C2CCC(=O)O)C)/C=C/2NC(=O)C(=C2C)C=C)NC(=O)[C@@H]1C
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/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H
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/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1
AuxInfo	1/1/N:28,16,26,27,25,29,20,19,31,30,33,32,21,18,17,6,8,1,24,9,5,7,2,13,3,11,12,10,4,23,22,15,14,34,35,36,37,41,43,40,42,39,38/E:(38,39)(40,41)/F:28,16,26,27,25,29,20,19,31,30,33,32,21,18,17,6,8,1,24,9,5,7,2,13,3,11,12,10,4,23,22,15,14,34,35,36,37,43,41,42,40,39,38/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;d7;;s7;s6;s9;s8;s5;;;s4w10;s3w12;s5d16;w9;w11s13;;;s9s15;s1;s6;s8;s20;s24;s2;s7;s22s30;s23s31;s10d13;s3s4;s11s14;s12s15;d14;d15;d22;d23;s22;s23;s16;s16;s17;s18;s19;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;s37;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6972,7.7977,0;1.8859,7.2105,0;3.3894,2.64,0;3.2865,3.6362,0;-2.3809,2.642,0;2.4741,2.2373,0;2.1914,6.2567,0;-1.466,2.2385,0;2.3077,3.8486,0;3.5036,7.2064,0;-1.298,3.8496,0;3.5679,9.295,0;2.2648,1.2595,0;-1.2577,1.2604,0;2.7004,8.7977,0;-3.2458,2.1402,0;1.601,5.4496,0;2.7619,-2.4292,0;5.9827,1.1319,0;-2.277,3.6381,0;-.5888,-.8082,0;.9358,7.5224,0;4.0316,4.3031,0;-3.2437,1.1402,0;-2.4642,5.3781,0;1.5883,-.8097,0;4.2538,2.1373,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;3.196,6.2545,0;-.7947,2.9802,0;4.4551,7.5141,0;-.8933,4.764,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;4.0002,9.0437,0;3.5695,9.795,0;2.6359,.9244,0;-1.6291,.9257,0;2.2681,9.0491,0;-3.6794,2.3893,0;1.1039,5.5034,0;-2.777,3.6373,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;.7799,7.0474,0;1.0918,7.9975,0;.4608,7.6784,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-2.7437,1.1413,0;-3.7437,1.1391,0;-3.2426,.6402,0;-1.967,5.4316,0;-2.9613,5.3246,0;-2.5176,5.8752,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;3.4898,5.8499,0;-.2974,2.9275,0;4.05,-2.7307,0;7.2825,1.3778,0;
Duplicates	ChEBI15619_t0;ChEBI26116_t0;ChEBI146182_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t0.sdf