CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45097_t1 (13486)

Formula C₃₃H₄₀N₄O₆

MW 588.7

InChIKey RCMGVLTZXGDKSG-YUZHAYLTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.5

logP 3.2532

PSA 164.38

MR 173.481

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.90891

PM7_Total_Energy_ev -7112.7338

PM7_Electronic_Energy_ev -76293.12525

PM7_Dipole_Debye 17.81975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.981

PM7_LUMO_Energy_ev 3.371

PM7_COSMO_Area_square_ang 577.1

PM7_COSMO_Volue_cubic_ang 726.36

PM7_Electron_Affinity_ev -3.371

PM7_Ionization_Energy_ev 2.981

PM7_Energy_Gap_ev 6.352

PM7_Global_Hardness_ev 3.176

PM7_Global_Softness_ev 0.3148614609571788

PM7_Chemical_Potential_ev 0.195

PM7_Electronigativity_ev -0.195

PM7_Back_Donation_Energy_ev -0.794

PM7_Electrophilicity_ev 0.0059863035264483624

OPENEYE_Name 3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-5-[[(2~{S})-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylene]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2~{R})-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoate

SMILES c1(c(c(=CC2C(=C(C(=O)N2)C)CC)[nH]c1=Cc3c(c(c([nH]3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)[O-])C)CCC(=O)[O-]

Canonical_SMILES CCC1=C(C)[C@H](NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c/1[nH]/c(=C[C@@H]2NC(=O)C(=C2CC)C)/c(c1CCC(=O)O)C

InChI 1/C33H42N4O6/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/h14-15,26-27,34-35H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/fC33H40N4O6/h36-37H/q-2

InChI_3D 1S/C33H42N4O6/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/h14-15,26-27,34-35H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b25-14-,29-15-/t26-,27+/m1/s1

AuxInfo 1/1/N:25,24,23,21,20,22,30,29,28,26,33,32,31,27,15,10,6,2,7,9,8,5,1,12,4,19,18,11,3,17,16,13,14,34,35,37,36,41,43,40,42,38,39/E:(38,39)(40,41)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d7;d8;d5;d6;s7;s8;w3s11;;;s9;s10;s2;s6;s7;s10;;;s1;w4s18;s5;s8s24;s9s25;s12s19;s16s26;s17s28;s11s12;s3s4;s13s18;s14s19;d13;d14;d16;d17;s16;s17;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;-2.9904,3.8696,0;3.4294,3.5481,0;-.9023,8.2177,0;2.4768,3.2389,0;-.3127,7.4081,0;-2.1794,2.47,0;-2.0114,4.081,0;4.0148,2.7374,0;-1.8521,7.9051,0;-1.9711,1.4919,0;-1.7665,-2.4247,0;-5.6891,1.368,0;2.4741,2.2373,0;-.8985,6.5958,0;1.5883,-.8097,0;-3.7349,4.5372,0;3.9729,5.2115,0;.6873,7.4105,0;-.2889,10.1213,0;.8606,4.417,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;-.5956,9.1695,0;1.6687,3.8279,0;-1.6067,4.9955,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;-1.508,3.2116,0;.5008,1.5426,0;3.4293,1.9262,0;-1.8544,6.9047,0;5.0148,2.7374,0;-2.6615,8.4923,0;-2.7609,-2.3189,0;-5.687,.368,0;-1.361,-3.3388,0;-6.5562,1.8661,0;-2.3425,1.1572,0;1.9769,2.2906,0;-.4647,6.347,0;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;3.4977,5.3668,0;4.4482,5.0562,0;4.1282,5.6868,0;.6885,6.9105,0;.6862,7.9105,0;1.1873,7.4117,0;-.7648,10.2747,0;.187,9.968,0;-.1356,10.5972,0;.5661,4.0129,0;.4566,4.7115,0;1.1551,4.821,0;-.1847,-1.1027,0;-.993,-.5138,0;2.6359,.9244,0;-4.2101,2.8041,0;-3.7083,1.9392,0;-1.0715,9.3228,0;-.1197,9.0162,0;1.3742,3.4239,0;1.9632,4.232,0;-1.1495,4.7931,0;-2.0639,5.1978,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-4.5733,1.4373,0;-5.0751,2.3023,0;-1.0108,3.159,0;.5,2.0426,0;3.5843,1.4509,0;-2.259,6.611,0;

Duplicates ChEBI45097_t1;ChEBI189062_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t1.sdf

Formula	C₃₃H₄₀N₄O₆
MW	588.7
InChIKey	RCMGVLTZXGDKSG-YUZHAYLTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.5
logP	3.2532
PSA	164.38
MR	173.481
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.90891
PM7_Total_Energy_ev	-7112.7338
PM7_Electronic_Energy_ev	-76293.12525
PM7_Dipole_Debye	17.81975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.981
PM7_LUMO_Energy_ev	3.371
PM7_COSMO_Area_square_ang	577.1
PM7_COSMO_Volue_cubic_ang	726.36
PM7_Electron_Affinity_ev	-3.371
PM7_Ionization_Energy_ev	2.981
PM7_Energy_Gap_ev	6.352
PM7_Global_Hardness_ev	3.176
PM7_Global_Softness_ev	0.3148614609571788
PM7_Chemical_Potential_ev	0.195
PM7_Electronigativity_ev	-0.195
PM7_Back_Donation_Energy_ev	-0.794
PM7_Electrophilicity_ev	0.0059863035264483624
OPENEYE_Name	3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-5-[[(2~{S})-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylene]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2~{R})-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoate
SMILES	c1(c(c(=CC2C(=C(C(=O)N2)C)CC)[nH]c1=Cc3c(c(c([nH]3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)[O-])C)CCC(=O)[O-]
Canonical_SMILES	CCC1=C(C)[C@H](NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c/1[nH]/c(=C[C@@H]2NC(=O)C(=C2CC)C)/c(c1CCC(=O)O)C
InChI	1/C33H42N4O6/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/h14-15,26-27,34-35H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/fC33H40N4O6/h36-37H/q-2
InChI_3D	1S/C33H42N4O6/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/h14-15,26-27,34-35H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b25-14-,29-15-/t26-,27+/m1/s1
AuxInfo	1/1/N:25,24,23,21,20,22,30,29,28,26,33,32,31,27,15,10,6,2,7,9,8,5,1,12,4,19,18,11,3,17,16,13,14,34,35,37,36,41,43,40,42,38,39/E:(38,39)(40,41)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d7;d8;d5;d6;s7;s8;w3s11;;;s9;s10;s2;s6;s7;s10;;;s1;w4s18;s5;s8s24;s9s25;s12s19;s16s26;s17s28;s11s12;s3s4;s13s18;s14s19;d13;d14;d16;d17;s16;s17;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;-2.9904,3.8696,0;3.4294,3.5481,0;-.9023,8.2177,0;2.4768,3.2389,0;-.3127,7.4081,0;-2.1794,2.47,0;-2.0114,4.081,0;4.0148,2.7374,0;-1.8521,7.9051,0;-1.9711,1.4919,0;-1.7665,-2.4247,0;-5.6891,1.368,0;2.4741,2.2373,0;-.8985,6.5958,0;1.5883,-.8097,0;-3.7349,4.5372,0;3.9729,5.2115,0;.6873,7.4105,0;-.2889,10.1213,0;.8606,4.417,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;-.5956,9.1695,0;1.6687,3.8279,0;-1.6067,4.9955,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;-1.508,3.2116,0;.5008,1.5426,0;3.4293,1.9262,0;-1.8544,6.9047,0;5.0148,2.7374,0;-2.6615,8.4923,0;-2.7609,-2.3189,0;-5.687,.368,0;-1.361,-3.3388,0;-6.5562,1.8661,0;-2.3425,1.1572,0;1.9769,2.2906,0;-.4647,6.347,0;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;3.4977,5.3668,0;4.4482,5.0562,0;4.1282,5.6868,0;.6885,6.9105,0;.6862,7.9105,0;1.1873,7.4117,0;-.7648,10.2747,0;.187,9.968,0;-.1356,10.5972,0;.5661,4.0129,0;.4566,4.7115,0;1.1551,4.821,0;-.1847,-1.1027,0;-.993,-.5138,0;2.6359,.9244,0;-4.2101,2.8041,0;-3.7083,1.9392,0;-1.0715,9.3228,0;-.1197,9.0162,0;1.3742,3.4239,0;1.9632,4.232,0;-1.1495,4.7931,0;-2.0639,5.1978,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-4.5733,1.4373,0;-5.0751,2.3023,0;-1.0108,3.159,0;.5,2.0426,0;3.5843,1.4509,0;-2.259,6.611,0;
Duplicates	ChEBI45097_t1;ChEBI189062_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t1.sdf