CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15618_t1 (5026)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey GLWKVDXAQHCAIO-SHAKJBLCNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.31

logP 2.4747

PSA 164.71

MR 173.302

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.60723

PM7_Total_Energy_ev -7056.77385

PM7_Electronic_Energy_ev -75121.51953

PM7_Dipole_Debye 35.23283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.133

PM7_LUMO_Energy_ev 2.667

PM7_COSMO_Area_square_ang 549.53

PM7_COSMO_Volue_cubic_ang 726.11

PM7_Electron_Affinity_ev -2.667

PM7_Ionization_Energy_ev 3.133

PM7_Energy_Gap_ev 5.8

PM7_Global_Hardness_ev 2.9

PM7_Global_Softness_ev 0.3448275862068966

PM7_Chemical_Potential_ev -0.233

PM7_Electronigativity_ev 0.233

PM7_Back_Donation_Energy_ev -0.725

PM7_Electrophilicity_ev 0.009360172413793104

OPENEYE_Name 3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-5-[[(3~{Z},4~{R})-3-ethylidene-4-methyl-5-oxo-pyrrol-2-yl]methylene]-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]propanoate

SMILES c1(c(c([nH]c1C=c2c(c(c(=CC3=NC(=O)C(C3=CC)C)[nH]2)C)CCC(=O)[O-])CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)[O-]

Canonical_SMILES C/C=C/1C(=NC(=O)[C@@H]1C)/C=c/1[nH]/c(=Cc2[nH]c(c(c2CCC(=O)O)C)C[C@H]2NC(=O)C(=C2C)C=C)/c(c1C)CCC(=O)O

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/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/p-2/fC33H36N4O6/h36H/q-2

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/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7-,25-14-,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:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d6;d5;;s6;s9;s7;s5;;;s3w10;s5d15;w9;s11w12;;;s8;s9s14;s2;s7;s8;s18;s23;s1;s4s22;s6;s20s29;s21s31;s10s12;s3s4;d11s14;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;s34;s35;s37;/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;-1.583,7.4398,0;-2.1794,2.47,0;-1.8928,6.489,0;-2.0114,4.081,0;3.557,3.1507,0;-3.2049,7.4387,0;6.1454,2.4679,0;-1.9711,1.4919,0;5.337,3.0566,0;-.6321,7.7492,0;-1.3032,5.6813,0;-1.7665,-2.4247,0;-5.6891,1.368,0;3.2163,1.5672,0;-2.3943,8.027,0;1.5883,-.8097,0;-3.7349,4.5372,0;4.8806,.9278,0;-.4247,8.7275,0;-3.5655,9.3272,0;-.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;-2.8931,6.4838,0;2.8096,2.4858,0;3.4553,4.1456,0;-4.1561,7.7474,0;-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;-.2603,7.4149,0;-.806,5.7347,0;3.3199,1.078,0;-2.0601,8.3989,0;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;-.9138,8.8312,0;.0645,8.6238,0;-.3209,9.2166,0;-3.937,8.9926,0;-3.194,9.6619,0;-3.9002,9.6987,0;-.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;-1.0108,3.159,0;.5,2.0426,0;2.3209,2.5917,0;

Duplicates ChEBI15618_t1;ChEBI85276_t1;ChEBI85659_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t1.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	GLWKVDXAQHCAIO-SHAKJBLCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.31
logP	2.4747
PSA	164.71
MR	173.302
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.60723
PM7_Total_Energy_ev	-7056.77385
PM7_Electronic_Energy_ev	-75121.51953
PM7_Dipole_Debye	35.23283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.133
PM7_LUMO_Energy_ev	2.667
PM7_COSMO_Area_square_ang	549.53
PM7_COSMO_Volue_cubic_ang	726.11
PM7_Electron_Affinity_ev	-2.667
PM7_Ionization_Energy_ev	3.133
PM7_Energy_Gap_ev	5.8
PM7_Global_Hardness_ev	2.9
PM7_Global_Softness_ev	0.3448275862068966
PM7_Chemical_Potential_ev	-0.233
PM7_Electronigativity_ev	0.233
PM7_Back_Donation_Energy_ev	-0.725
PM7_Electrophilicity_ev	0.009360172413793104
OPENEYE_Name	3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-5-[[(3~{Z},4~{R})-3-ethylidene-4-methyl-5-oxo-pyrrol-2-yl]methylene]-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]propanoate
SMILES	c1(c(c([nH]c1C=c2c(c(c(=CC3=NC(=O)C(C3=CC)C)[nH]2)C)CCC(=O)[O-])CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)[O-]
Canonical_SMILES	C/C=C/1C(=NC(=O)[C@@H]1C)/C=c/1[nH]/c(=Cc2[nH]c(c(c2CCC(=O)O)C)C[C@H]2NC(=O)C(=C2C)C=C)/c(c1C)CCC(=O)O
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/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/p-2/fC33H36N4O6/h36H/q-2
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/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7-,25-14-,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:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d6;d5;;s6;s9;s7;s5;;;s3w10;s5d15;w9;s11w12;;;s8;s9s14;s2;s7;s8;s18;s23;s1;s4s22;s6;s20s29;s21s31;s10s12;s3s4;d11s14;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;s34;s35;s37;/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;-1.583,7.4398,0;-2.1794,2.47,0;-1.8928,6.489,0;-2.0114,4.081,0;3.557,3.1507,0;-3.2049,7.4387,0;6.1454,2.4679,0;-1.9711,1.4919,0;5.337,3.0566,0;-.6321,7.7492,0;-1.3032,5.6813,0;-1.7665,-2.4247,0;-5.6891,1.368,0;3.2163,1.5672,0;-2.3943,8.027,0;1.5883,-.8097,0;-3.7349,4.5372,0;4.8806,.9278,0;-.4247,8.7275,0;-3.5655,9.3272,0;-.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;-2.8931,6.4838,0;2.8096,2.4858,0;3.4553,4.1456,0;-4.1561,7.7474,0;-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;-.2603,7.4149,0;-.806,5.7347,0;3.3199,1.078,0;-2.0601,8.3989,0;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;-.9138,8.8312,0;.0645,8.6238,0;-.3209,9.2166,0;-3.937,8.9926,0;-3.194,9.6619,0;-3.9002,9.6987,0;-.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;-1.0108,3.159,0;.5,2.0426,0;2.3209,2.5917,0;
Duplicates	ChEBI15618_t1;ChEBI85276_t1;ChEBI85659_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15618_t1.sdf