CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15619_t1 (5028)

Formula C₃₃H₃₄N₄O₆

MW 582.65

InChIKey AWFPKTRVMAWZMD-JQJKCRRUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.79

logP 2.0643

PSA 165.04

MR 173.596

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.76495

PM7_Total_Energy_ev -7028.01646

PM7_Electronic_Energy_ev -73427.40825

PM7_Dipole_Debye 38.78404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.093

PM7_LUMO_Energy_ev 1.518

PM7_COSMO_Area_square_ang 558.44

PM7_COSMO_Volue_cubic_ang 716.19

PM7_Electron_Affinity_ev -1.518

PM7_Ionization_Energy_ev 3.093

PM7_Energy_Gap_ev 4.611

PM7_Global_Hardness_ev 2.3055

PM7_Global_Softness_ev 0.4337453914552158

PM7_Chemical_Potential_ev -0.7875

PM7_Electronigativity_ev 0.7875

PM7_Back_Donation_Energy_ev -0.576375

PM7_Electrophilicity_ev 0.13449495770982434

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-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methyl]-1~{H}-pyrrol-3-yl]propanoate

SMILES c1(c(c(=Cc2c(c(c([nH]2)CC3=NC(=O)C(=C3C)C=C)C)CCC(=O)[O-])[nH]c1=CC4=NC(=O)C(C4=CC)C)CCC(=O)[O-])C

Canonical_SMILES C/C=C/1C(=NC(=O)[C@@H]1C)/C=c/1[nH]/c(=Cc2[nH]c(c(c2CCC(=O)O)C)CC2=NC(=O)C(=C2C)C=C)/c(c1C)CCC(=O)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/h7-8,14-15,19,34-35H,2,9-13H2,1,3-6H3,(H,38,39)(H,40,41)/p-2/fC33H34N4O6/q-2

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/h7-8,14-15,19,34-35H,2,9-13H2,1,3-6H3,(H,38,39)(H,40,41)/b20-7-,25-14-,29-15-/t19-/m1/s1

AuxInfo 1/1/N:28,16,26,27,25,29,20,19,31,30,33,32,21,18,17,6,8,1,24,9,5,7,2,13,3,11,12,10,4,23,22,15,14,34,35,36,37,41,43,40,42,39,38/E:(38,39)(40,41)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;d7;s6;s9;d8;s5;;;w4s10;w3s12;s5d16;w9;s11s13;;;s9s15;s1;s6;s8;s20;s24;s2;s7;s22s30;s23s31;s10s13;s3s4;d11s14;d12s15;d14;d15;d22;d23;s22;s23;s16;s16;s17;s18;s19;s20;s21;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3361,7.2919,0;2.0028,6.5445,0;3.3894,2.64,0;3.2865,3.6362,0;-2.9781,.8015,0;2.4741,2.2373,0;1.5001,5.6783,0;-2.0006,.591,0;2.3077,3.8486,0;.4218,6.887,0;-2.8105,-.8118,0;2.4993,8.5752,0;2.2648,1.2595,0;-1.2577,1.2604,0;1.5472,8.2693,0;-3.6878,2.4011,0;1.9039,4.7634,0;2.7619,-2.4292,0;5.9827,1.1319,0;-3.4788,-.0659,0;-.5888,-.8082,0;2.9976,6.6457,0;4.0316,4.3031,0;-3.0989,3.2093,0;-4.2874,.5226,0;1.5883,-.8097,0;4.2538,2.1373,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;.5183,5.8913,0;-1.8926,-.4036,0;-.4417,7.3914,0;-3.0197,-1.7897,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;2.8698,8.2394,0;2.6049,9.0639,0;2.6359,.9244,0;-1.3618,1.7495,0;1.1768,8.6051,0;-4.185,2.454,0;1.4465,4.5615,0;2.3613,4.9653,0;-3.814,-.4369,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.0482,6.1482,0;2.9471,7.1431,0;3.4951,6.6963,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-2.6948,2.9149,0;-3.5031,3.5038,0;-2.8045,3.6135,0;-4.5816,.1183,0;-3.9932,.9268,0;-4.6917,.8168,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;1.3062,2.9276,0;.5,2.0426,0;

Duplicates ChEBI15619_t1;ChEBI26116_t1;ChEBI57439_t1;ChEBI146182_t1;ChEBI189064_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t1.sdf

Formula	C₃₃H₃₄N₄O₆
MW	582.65
InChIKey	AWFPKTRVMAWZMD-JQJKCRRUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.79
logP	2.0643
PSA	165.04
MR	173.596
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.76495
PM7_Total_Energy_ev	-7028.01646
PM7_Electronic_Energy_ev	-73427.40825
PM7_Dipole_Debye	38.78404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.093
PM7_LUMO_Energy_ev	1.518
PM7_COSMO_Area_square_ang	558.44
PM7_COSMO_Volue_cubic_ang	716.19
PM7_Electron_Affinity_ev	-1.518
PM7_Ionization_Energy_ev	3.093
PM7_Energy_Gap_ev	4.611
PM7_Global_Hardness_ev	2.3055
PM7_Global_Softness_ev	0.4337453914552158
PM7_Chemical_Potential_ev	-0.7875
PM7_Electronigativity_ev	0.7875
PM7_Back_Donation_Energy_ev	-0.576375
PM7_Electrophilicity_ev	0.13449495770982434
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-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methyl]-1~{H}-pyrrol-3-yl]propanoate
SMILES	c1(c(c(=Cc2c(c(c([nH]2)CC3=NC(=O)C(=C3C)C=C)C)CCC(=O)[O-])[nH]c1=CC4=NC(=O)C(C4=CC)C)CCC(=O)[O-])C
Canonical_SMILES	C/C=C/1C(=NC(=O)[C@@H]1C)/C=c/1[nH]/c(=Cc2[nH]c(c(c2CCC(=O)O)C)CC2=NC(=O)C(=C2C)C=C)/c(c1C)CCC(=O)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/h7-8,14-15,19,34-35H,2,9-13H2,1,3-6H3,(H,38,39)(H,40,41)/p-2/fC33H34N4O6/q-2
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/h7-8,14-15,19,34-35H,2,9-13H2,1,3-6H3,(H,38,39)(H,40,41)/b20-7-,25-14-,29-15-/t19-/m1/s1
AuxInfo	1/1/N:28,16,26,27,25,29,20,19,31,30,33,32,21,18,17,6,8,1,24,9,5,7,2,13,3,11,12,10,4,23,22,15,14,34,35,36,37,41,43,40,42,39,38/E:(38,39)(40,41)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;d7;s6;s9;d8;s5;;;w4s10;w3s12;s5d16;w9;s11s13;;;s9s15;s1;s6;s8;s20;s24;s2;s7;s22s30;s23s31;s10s13;s3s4;d11s14;d12s15;d14;d15;d22;d23;s22;s23;s16;s16;s17;s18;s19;s20;s21;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3361,7.2919,0;2.0028,6.5445,0;3.3894,2.64,0;3.2865,3.6362,0;-2.9781,.8015,0;2.4741,2.2373,0;1.5001,5.6783,0;-2.0006,.591,0;2.3077,3.8486,0;.4218,6.887,0;-2.8105,-.8118,0;2.4993,8.5752,0;2.2648,1.2595,0;-1.2577,1.2604,0;1.5472,8.2693,0;-3.6878,2.4011,0;1.9039,4.7634,0;2.7619,-2.4292,0;5.9827,1.1319,0;-3.4788,-.0659,0;-.5888,-.8082,0;2.9976,6.6457,0;4.0316,4.3031,0;-3.0989,3.2093,0;-4.2874,.5226,0;1.5883,-.8097,0;4.2538,2.1373,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;.5183,5.8913,0;-1.8926,-.4036,0;-.4417,7.3914,0;-3.0197,-1.7897,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;2.8698,8.2394,0;2.6049,9.0639,0;2.6359,.9244,0;-1.3618,1.7495,0;1.1768,8.6051,0;-4.185,2.454,0;1.4465,4.5615,0;2.3613,4.9653,0;-3.814,-.4369,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.0482,6.1482,0;2.9471,7.1431,0;3.4951,6.6963,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-2.6948,2.9149,0;-3.5031,3.5038,0;-2.8045,3.6135,0;-4.5816,.1183,0;-3.9932,.9268,0;-4.6917,.8168,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;1.3062,2.9276,0;.5,2.0426,0;
Duplicates	ChEBI15619_t1;ChEBI26116_t1;ChEBI57439_t1;ChEBI146182_t1;ChEBI189064_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15619_t1.sdf