CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15618_t0 (5025)

Formula C₃₃H₃₈N₄O₆

MW 586.69

InChIKey CNEWLWMGPFUJPG-XUJUVXEQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

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 1.39

logP 4.5498

PSA 160.95

MR 176.826

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.22973

PM7_Total_Energy_ev -7082.41968

PM7_Electronic_Energy_ev -78048.84333

PM7_Dipole_Debye 2.23155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.163

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 533.92

PM7_COSMO_Volue_cubic_ang 715.2

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.163

PM7_Energy_Gap_ev 6.741

PM7_Global_Hardness_ev 3.3705

PM7_Global_Softness_ev 0.2966918854769322

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -0.842625

PM7_Electrophilicity_ev 3.4072179572763686

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

SMILES c1(c(c([nH]c1C=C2C(=C(C(=N2)C=C3C(=CC)C(C(=O)N3)C)C)CCC(=O)O)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O

Canonical_SMILES C/C=C/1C(=CC2=N/C(=Cc3[nH]c(c(c3CCC(=O)O)C)C[C@H]3NC(=O)C(=C3C)C=C)/C(=C2C)CCC(=O)O)NC(=O)[C@@H]1C

InChI 1/C33H38N4O6/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/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H

InChI_3D 1S/C33H38N4O6/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/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,27-14-,29-15-/t19-,26-/m1/s1

AuxInfo 1/1/N:27,15,26,24,25,28,18,17,29,31,32,33,30,19,16,8,2,7,23,9,5,1,6,4,12,22,11,3,10,20,21,14,13,35,34,37,36,40,42,41,43,39,38/E:(38,39)(40,41)/F:27,15,26,24,25,28,18,17,29,31,32,33,30,19,16,8,2,7,23,9,5,1,6,4,12,22,11,3,10,20,21,14,13,35,34,37,36,42,40,43,41,39,38/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d6;d5;;s6;s9;s7;s5;;;s3w10;s5d15;w9;w11s12;;;s8;s9s14;s2;s7;s8;s18;s23;s1;s4s22;s6;s20s29;s21s31;s10d12;s3s4;s11s14;s13s22;d13;d14;d20;d21;s20;s21;s15;s15;s16;s17;s18;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;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;4.423,2.6509,0;-3.0943,2.8735,0;-2.9904,3.8696,0;4.2124,1.6718,0;-.117,5.9708,0;-2.1794,2.47,0;-.6124,5.1022,0;-2.0114,4.081,0;3.557,3.1507,0;.9729,4.7696,0;6.1454,2.4679,0;-1.9711,1.4919,0;5.337,3.0566,0;-.5273,6.8827,0;-1.6067,4.9955,0;-1.7665,-2.4247,0;-5.6891,1.368,0;3.2163,1.5672,0;.8632,5.7652,0;1.5883,-.8097,0;-3.7349,4.5372,0;4.8806,.9278,0;.0572,7.6941,0;1.8631,5.7694,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;-1.508,3.2116,0;.5008,1.5426,0;.0564,4.3582,0;2.8096,2.4858,0;3.4553,4.1456,0;1.8409,4.2731,0;-2.7609,-2.3189,0;-5.687,.368,0;-1.361,-3.3388,0;-6.5562,1.8661,0;6.0925,1.9707,0;6.6024,2.6707,0;-2.3425,1.1572,0;5.3899,3.5538,0;-1.0248,6.933,0;-1.9015,5.3993,0;3.3199,1.078,0;.9137,6.2626,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;4.5086,.5937,0;5.2526,1.2619,0;5.2147,.5558,0;.4629,7.4018,0;-.3484,7.9864,0;.3495,8.0997,0;1.8653,5.2694,0;1.861,6.2694,0;2.3631,5.7715,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4186,.7837,0;2.1109,1.7352,0;-4.2101,2.8041,0;-3.7083,1.9392,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-4.5733,1.4373,0;-5.0751,2.3023,0;.5,2.0426,0;-.047,3.869,0;2.3209,2.5917,0;-1.6554,-3.7429,0;-6.9887,1.6152,0;

Duplicates ChEBI15618_t0;ChEBI85659_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t0.sdf

Formula	C₃₃H₃₈N₄O₆
MW	586.69
InChIKey	CNEWLWMGPFUJPG-XUJUVXEQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
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	1.39
logP	4.5498
PSA	160.95
MR	176.826
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.22973
PM7_Total_Energy_ev	-7082.41968
PM7_Electronic_Energy_ev	-78048.84333
PM7_Dipole_Debye	2.23155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.163
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	533.92
PM7_COSMO_Volue_cubic_ang	715.2
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.163
PM7_Energy_Gap_ev	6.741
PM7_Global_Hardness_ev	3.3705
PM7_Global_Softness_ev	0.2966918854769322
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-0.842625
PM7_Electrophilicity_ev	3.4072179572763686
OPENEYE_Name	3-[2-[(~{Z})-[3-(2-carboxyethyl)-5-[(~{Z})-[(3~{Z},4~{R})-3-ethylidene-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-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]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=N2)C=C3C(=CC)C(C(=O)N3)C)C)CCC(=O)O)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O
Canonical_SMILES	C/C=C/1C(=CC2=N/C(=Cc3[nH]c(c(c3CCC(=O)O)C)C[C@H]3NC(=O)C(=C3C)C=C)/C(=C2C)CCC(=O)O)NC(=O)[C@@H]1C
InChI	1/C33H38N4O6/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/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H
InChI_3D	1S/C33H38N4O6/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/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,27-14-,29-15-/t19-,26-/m1/s1
AuxInfo	1/1/N:27,15,26,24,25,28,18,17,29,31,32,33,30,19,16,8,2,7,23,9,5,1,6,4,12,22,11,3,10,20,21,14,13,35,34,37,36,40,42,41,43,39,38/E:(38,39)(40,41)/F:27,15,26,24,25,28,18,17,29,31,32,33,30,19,16,8,2,7,23,9,5,1,6,4,12,22,11,3,10,20,21,14,13,35,34,37,36,42,40,43,41,39,38/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d6;d5;;s6;s9;s7;s5;;;s3w10;s5d15;w9;w11s12;;;s8;s9s14;s2;s7;s8;s18;s23;s1;s4s22;s6;s20s29;s21s31;s10d12;s3s4;s11s14;s13s22;d13;d14;d20;d21;s20;s21;s15;s15;s16;s17;s18;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;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;4.423,2.6509,0;-3.0943,2.8735,0;-2.9904,3.8696,0;4.2124,1.6718,0;-.117,5.9708,0;-2.1794,2.47,0;-.6124,5.1022,0;-2.0114,4.081,0;3.557,3.1507,0;.9729,4.7696,0;6.1454,2.4679,0;-1.9711,1.4919,0;5.337,3.0566,0;-.5273,6.8827,0;-1.6067,4.9955,0;-1.7665,-2.4247,0;-5.6891,1.368,0;3.2163,1.5672,0;.8632,5.7652,0;1.5883,-.8097,0;-3.7349,4.5372,0;4.8806,.9278,0;.0572,7.6941,0;1.8631,5.7694,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;-1.508,3.2116,0;.5008,1.5426,0;.0564,4.3582,0;2.8096,2.4858,0;3.4553,4.1456,0;1.8409,4.2731,0;-2.7609,-2.3189,0;-5.687,.368,0;-1.361,-3.3388,0;-6.5562,1.8661,0;6.0925,1.9707,0;6.6024,2.6707,0;-2.3425,1.1572,0;5.3899,3.5538,0;-1.0248,6.933,0;-1.9015,5.3993,0;3.3199,1.078,0;.9137,6.2626,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;4.5086,.5937,0;5.2526,1.2619,0;5.2147,.5558,0;.4629,7.4018,0;-.3484,7.9864,0;.3495,8.0997,0;1.8653,5.2694,0;1.861,6.2694,0;2.3631,5.7715,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4186,.7837,0;2.1109,1.7352,0;-4.2101,2.8041,0;-3.7083,1.9392,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-4.5733,1.4373,0;-5.0751,2.3023,0;.5,2.0426,0;-.047,3.869,0;2.3209,2.5917,0;-1.6554,-3.7429,0;-6.9887,1.6152,0;
Duplicates	ChEBI15618_t0;ChEBI85659_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t0.sdf