CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16990_t0 (6056)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey BPYKTIZUTYGOLE-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 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.33

logP 5.1888

PSA 164.38

MR 172.807

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.77768

PM7_Total_Energy_ev -7055.37696

PM7_Electronic_Energy_ev -76086.91742

PM7_Dipole_Debye 6.69746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -1.397

PM7_COSMO_Area_square_ang 525.56

PM7_COSMO_Volue_cubic_ang 691.23

PM7_Electron_Affinity_ev 1.397

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 3.5006667006663945

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

SMILES c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C

Canonical_SMILES C=CC1=C(C)/C(=C/c2[nH]c(c(c2C)CCC(=O)O)Cc2[nH]c(c(c2CCC(=O)O)C)/C=C/2NC(=O)C(=C2C=C)C)/NC1=O

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/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(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/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

AuxInfo 1/1/N:17,18,28,26,25,27,21,22,30,29,33,32,20,19,31,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,23,16,15,35,34,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:17,18,28,26,25,27,21,22,30,29,33,32,20,19,31,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,23,16,15,35,34,37,36,43,41,42,40,39,38/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;d9;d10;s9;s12;s10;s11;;;s5w13;s6w14;s9d17;s10d18;;;s1;s2;s11;s12;s3;s4;s7s8;s23s29;s24s30;s5s7;s6s8;s13s16;s14s15;d15;d16;d23;d24;s23;s24;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s42;s43;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;-3.0943,2.8735,0;7.5208,-1.3551,0;-2.9904,3.8696,0;7.6237,-.3589,0;-2.1794,2.47,0;6.709,.049,0;6.5426,-1.5622,0;-2.0114,4.081,0;-4.8263,2.8698,0;9.2152,-1.7144,0;-1.9711,1.4919,0;6.5006,1.0271,0;-3.9592,2.3717,0;8.2643,-2.0239,0;2.7619,-2.4292,0;1.7677,4.9481,0;-.5888,-.8082,0;5.1184,3.3272,0;-3.7349,4.5372,0;8.4894,.1416,0;1.5883,-.8097,0;2.9413,3.3287,0;2.2648,1.2595,0;2.1751,-1.6195,0;2.3545,4.1384,0;.5008,1.5426,0;4.0288,.9764,0;-1.508,3.2116,0;6.0378,-.6985,0;6.1379,-2.4767,0;-1.6067,4.9955,0;3.7566,-2.3258,0;.773,4.8448,0;2.3541,-3.3422,0;2.1755,5.8612,0;-4.8274,3.3698,0;-5.2588,2.6189,0;9.3189,-1.2253,0;9.5869,-2.0488,0;-2.3425,1.1572,0;6.8721,1.3618,0;-3.9582,1.8717,0;8.1606,-2.513,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.7143,3.6216,0;5.5225,3.0328,0;5.4128,3.7313,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;8.7397,-.2913,0;8.2392,.5745,0;8.9223,.3919,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.5364,3.0353,0;3.3461,3.6221,0;2.1109,1.7352,0;2.4186,.7837,0;1.7703,-1.9129,0;2.58,-1.326,0;2.7593,4.4318,0;1.9496,3.845,0;.5,2.0426,0;4.0295,.4764,0;-1.0108,3.159,0;5.5404,-.6479,0;1.8568,-3.3939,0;1.8821,6.2661,0;

Duplicates ChEBI16990_t0;ChEBI72719_t0;ChEBI132996_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t0.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	BPYKTIZUTYGOLE-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	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.33
logP	5.1888
PSA	164.38
MR	172.807
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.77768
PM7_Total_Energy_ev	-7055.37696
PM7_Electronic_Energy_ev	-76086.91742
PM7_Dipole_Debye	6.69746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-1.397
PM7_COSMO_Area_square_ang	525.56
PM7_COSMO_Volue_cubic_ang	691.23
PM7_Electron_Affinity_ev	1.397
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	3.5006667006663945
OPENEYE_Name	3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(~{Z})-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]methyl]-4-methyl-5-[(~{Z})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C
Canonical_SMILES	C=CC1=C(C)/C(=C/c2[nH]c(c(c2C)CCC(=O)O)Cc2[nH]c(c(c2CCC(=O)O)C)/C=C/2NC(=O)C(=C2C=C)C)/NC1=O
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/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(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/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
AuxInfo	1/1/N:17,18,28,26,25,27,21,22,30,29,33,32,20,19,31,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,23,16,15,35,34,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:17,18,28,26,25,27,21,22,30,29,33,32,20,19,31,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,23,16,15,35,34,37,36,43,41,42,40,39,38/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;d9;d10;s9;s12;s10;s11;;;s5w13;s6w14;s9d17;s10d18;;;s1;s2;s11;s12;s3;s4;s7s8;s23s29;s24s30;s5s7;s6s8;s13s16;s14s15;d15;d16;d23;d24;s23;s24;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s42;s43;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;-3.0943,2.8735,0;7.5208,-1.3551,0;-2.9904,3.8696,0;7.6237,-.3589,0;-2.1794,2.47,0;6.709,.049,0;6.5426,-1.5622,0;-2.0114,4.081,0;-4.8263,2.8698,0;9.2152,-1.7144,0;-1.9711,1.4919,0;6.5006,1.0271,0;-3.9592,2.3717,0;8.2643,-2.0239,0;2.7619,-2.4292,0;1.7677,4.9481,0;-.5888,-.8082,0;5.1184,3.3272,0;-3.7349,4.5372,0;8.4894,.1416,0;1.5883,-.8097,0;2.9413,3.3287,0;2.2648,1.2595,0;2.1751,-1.6195,0;2.3545,4.1384,0;.5008,1.5426,0;4.0288,.9764,0;-1.508,3.2116,0;6.0378,-.6985,0;6.1379,-2.4767,0;-1.6067,4.9955,0;3.7566,-2.3258,0;.773,4.8448,0;2.3541,-3.3422,0;2.1755,5.8612,0;-4.8274,3.3698,0;-5.2588,2.6189,0;9.3189,-1.2253,0;9.5869,-2.0488,0;-2.3425,1.1572,0;6.8721,1.3618,0;-3.9582,1.8717,0;8.1606,-2.513,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.7143,3.6216,0;5.5225,3.0328,0;5.4128,3.7313,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;8.7397,-.2913,0;8.2392,.5745,0;8.9223,.3919,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.5364,3.0353,0;3.3461,3.6221,0;2.1109,1.7352,0;2.4186,.7837,0;1.7703,-1.9129,0;2.58,-1.326,0;2.7593,4.4318,0;1.9496,3.845,0;.5,2.0426,0;4.0295,.4764,0;-1.0108,3.159,0;5.5404,-.6479,0;1.8568,-3.3939,0;1.8821,6.2661,0;
Duplicates	ChEBI16990_t0;ChEBI72719_t0;ChEBI132996_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t0.sdf