CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181358 (96936)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey CGSPNIOREWHDGG-NXKLXTEVNA-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 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 2.03

logP 2.3948

PSA 164.71

MR 172.828

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.42407

PM7_Total_Energy_ev -7053.80843

PM7_Electronic_Energy_ev -78145.11902

PM7_Dipole_Debye 4.14613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -1.712

PM7_COSMO_Area_square_ang 535.19

PM7_COSMO_Volue_cubic_ang 724.05

PM7_Electron_Affinity_ev 1.712

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 6.667

PM7_Global_Hardness_ev 3.3335

PM7_Global_Softness_ev 0.2999850007499625

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -0.833375

PM7_Electrophilicity_ev 3.818369619019049

OPENEYE_Name 3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxyethyl)-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-pyrrol-2-yl)methylene]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(=CC3=NC(=O)C(=C3C=C)C)[nH]2)C)CCC(=O)O)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O

Canonical_SMILES C=CC1=C(C)[C@H](NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2C=C)C)/c(c1CCC(=O)O)C

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/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(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/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b25-14-,29-15-/t26-/m1/s1

AuxInfo 1/1/N:16,17,28,25,27,26,19,20,29,31,32,33,30,21,18,10,2,8,7,5,6,1,9,4,11,24,13,3,12,22,23,14,15,35,36,37,34,40,42,41,43,38,39/E:(38,39)(40,41)/F:16,17,28,25,27,26,19,20,29,31,32,33,30,21,18,10,2,8,7,5,6,1,9,4,11,24,13,3,12,22,23,14,15,35,36,37,34,42,40,43,41,38,39/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;;d8;d6;s8;s9;s5;s7;s6;;;s3w12;s5d16;s6d17;w11s13;;;s10;s2;s7;s8;s10;s1;s4s24;s9;s22s29;s23s31;d13s14;s3s4;s11s12;s15s24;d14;d15;d22;d23;s22;s23;s16;s16;s17;s17;s18;s19;s20;s21;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;-.1186,5.971,0;4.423,2.6509,0;.8616,5.7653,0;-2.9912,3.8741,0;-3.0941,2.8779,0;4.2124,1.6718,0;-2.013,4.0812,0;-2.1794,2.47,0;-.614,5.1024,0;.9713,4.7698,0;3.557,3.1507,0;-1.5239,6.9835,0;6.1454,2.4679,0;-1.9711,1.4919,0;-.5289,6.8829,0;5.337,3.0566,0;-1.6083,4.9956,0;-1.7665,-2.4247,0;-5.6913,1.3763,0;3.2163,1.5672,0;1.5883,-.8097,0;1.6021,6.4373,0;-4.2923,5.0444,0;4.8806,.9278,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9598,2.3774,0;-1.1777,-1.6165,0;-4.8256,1.8768,0;.0548,4.3584,0;.5008,1.5426,0;-1.5082,3.2175,0;2.8096,2.4858,0;1.8393,4.2733,0;3.4553,4.1456,0;-2.7609,-2.3189,0;-5.6907,.3763,0;-1.361,-3.3388,0;-6.5576,1.8758,0;-1.8162,6.5778,0;-1.729,7.4395,0;6.0925,1.9707,0;6.6024,2.6707,0;-2.3425,1.1572,0;-.2366,7.2886,0;5.3899,3.5538,0;-1.9031,5.3995,0;3.3199,1.078,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.9381,6.067,0;1.2661,6.8076,0;1.9724,6.7733,0;-3.958,5.4161,0;-4.6267,4.6727,0;-4.6641,5.3788,0;4.5086,.5937,0;5.2526,1.2619,0;5.2147,.5558,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4186,.7837,0;2.1109,1.7352,0;-4.2101,2.8102,0;-3.7096,1.9445,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-4.5753,1.444,0;-5.0758,2.3097,0;.5,2.0426,0;-1.0108,3.1669,0;2.3209,2.5917,0;-1.6554,-3.7429,0;-6.9905,1.6255,0;

Duplicates ChEBI181358

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181358.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181358.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181358.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	CGSPNIOREWHDGG-NXKLXTEVNA-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	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	2.03
logP	2.3948
PSA	164.71
MR	172.828
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.42407
PM7_Total_Energy_ev	-7053.80843
PM7_Electronic_Energy_ev	-78145.11902
PM7_Dipole_Debye	4.14613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-1.712
PM7_COSMO_Area_square_ang	535.19
PM7_COSMO_Volue_cubic_ang	724.05
PM7_Electron_Affinity_ev	1.712
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	6.667
PM7_Global_Hardness_ev	3.3335
PM7_Global_Softness_ev	0.2999850007499625
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-0.833375
PM7_Electrophilicity_ev	3.818369619019049
OPENEYE_Name	3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxyethyl)-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-pyrrol-2-yl)methylene]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(=CC3=NC(=O)C(=C3C=C)C)[nH]2)C)CCC(=O)O)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O
Canonical_SMILES	C=CC1=C(C)[C@H](NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2C=C)C)/c(c1CCC(=O)O)C
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/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(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/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b25-14-,29-15-/t26-/m1/s1
AuxInfo	1/1/N:16,17,28,25,27,26,19,20,29,31,32,33,30,21,18,10,2,8,7,5,6,1,9,4,11,24,13,3,12,22,23,14,15,35,36,37,34,40,42,41,43,38,39/E:(38,39)(40,41)/F:16,17,28,25,27,26,19,20,29,31,32,33,30,21,18,10,2,8,7,5,6,1,9,4,11,24,13,3,12,22,23,14,15,35,36,37,34,42,40,43,41,38,39/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;;d8;d6;s8;s9;s5;s7;s6;;;s3w12;s5d16;s6d17;w11s13;;;s10;s2;s7;s8;s10;s1;s4s24;s9;s22s29;s23s31;d13s14;s3s4;s11s12;s15s24;d14;d15;d22;d23;s22;s23;s16;s16;s17;s17;s18;s19;s20;s21;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;-.1186,5.971,0;4.423,2.6509,0;.8616,5.7653,0;-2.9912,3.8741,0;-3.0941,2.8779,0;4.2124,1.6718,0;-2.013,4.0812,0;-2.1794,2.47,0;-.614,5.1024,0;.9713,4.7698,0;3.557,3.1507,0;-1.5239,6.9835,0;6.1454,2.4679,0;-1.9711,1.4919,0;-.5289,6.8829,0;5.337,3.0566,0;-1.6083,4.9956,0;-1.7665,-2.4247,0;-5.6913,1.3763,0;3.2163,1.5672,0;1.5883,-.8097,0;1.6021,6.4373,0;-4.2923,5.0444,0;4.8806,.9278,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9598,2.3774,0;-1.1777,-1.6165,0;-4.8256,1.8768,0;.0548,4.3584,0;.5008,1.5426,0;-1.5082,3.2175,0;2.8096,2.4858,0;1.8393,4.2733,0;3.4553,4.1456,0;-2.7609,-2.3189,0;-5.6907,.3763,0;-1.361,-3.3388,0;-6.5576,1.8758,0;-1.8162,6.5778,0;-1.729,7.4395,0;6.0925,1.9707,0;6.6024,2.6707,0;-2.3425,1.1572,0;-.2366,7.2886,0;5.3899,3.5538,0;-1.9031,5.3995,0;3.3199,1.078,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.9381,6.067,0;1.2661,6.8076,0;1.9724,6.7733,0;-3.958,5.4161,0;-4.6267,4.6727,0;-4.6641,5.3788,0;4.5086,.5937,0;5.2526,1.2619,0;5.2147,.5558,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4186,.7837,0;2.1109,1.7352,0;-4.2101,2.8102,0;-3.7096,1.9445,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-4.5753,1.444,0;-5.0758,2.3097,0;.5,2.0426,0;-1.0108,3.1669,0;2.3209,2.5917,0;-1.6554,-3.7429,0;-6.9905,1.6255,0;
Duplicates	ChEBI181358
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181358.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181358.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181358.sdf