CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25208_t0 (7481)

Formula C₃₃H₄₀N₄O₆

MW 588.7

InChIKey HVHKMUMXERBUAN-XUJUVXEQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 86

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 1.86

logP 5.6368

PSA 164.38

MR 173.755

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.94757

PM7_Total_Energy_ev -7111.14489

PM7_Electronic_Energy_ev -78255.16616

PM7_Dipole_Debye 6.69868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 531.98

PM7_COSMO_Volue_cubic_ang 710.88

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.2753283044058743

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

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

Canonical_SMILES CCC1=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(=C2CC)C)/NC1=O

InChI 1/C33H40N4O6/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/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H

InChI_3D 1S/C33H40N4O6/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/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

AuxInfo 1/1/N:25,26,23,21,22,24,30,31,27,28,32,33,17,18,29,9,1,2,11,10,12,3,4,5,6,13,14,7,8,19,20,15,16,34,35,36,37,40,42,41,43,38,39/E:(38,39)(40,41)/F:25,26,23,21,22,24,30,31,27,28,32,33,17,18,29,9,1,2,11,10,12,3,4,5,6,13,14,7,8,19,20,15,16,34,35,36,37,42,40,43,41,38,39/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;d10;d9;s9;s10;s11;s12;s5w13;s6w14;;;s1;s2;s9;s11;;;s3;s4;s7s8;s10s25;s12s26;s19s27;s20s28;s5s7;s6s8;s13s16;s14s15;d15;d16;d19;d20;s19;s20;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;-2.3809,2.642,0;6.9105,-.1231,0;6.8066,-1.1192,0;-2.277,3.6381,0;-1.466,2.2385,0;5.9956,.2805,0;5.8276,-1.3306,0;-1.298,3.8496,0;-1.2577,1.2604,0;5.7873,1.2585,0;2.7619,-2.4292,0;1.7677,4.9481,0;-.5888,-.8082,0;5.1184,3.3272,0;-3.2458,2.1402,0;7.5511,-1.7868,0;8.6404,.8806,0;-3.766,4.9734,0;1.5883,-.8097,0;2.9413,3.3287,0;2.2648,1.2595,0;7.7754,.3788,0;-3.0215,4.3058,0;2.1751,-1.6195,0;2.3545,4.1384,0;.5008,1.5426,0;4.0288,.9764,0;-.7947,2.9802,0;5.3242,-.4612,0;5.4229,-2.245,0;-.8933,4.764,0;2.3541,-3.3422,0;2.1755,5.8612,0;3.7566,-2.3258,0;.773,4.8448,0;-1.6291,.9257,0;6.1587,1.5933,0;-.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;-3.4968,2.5727,0;-3.6783,1.8893,0;-2.9949,1.7077,0;7.2173,-2.159,0;7.9233,-2.1206,0;7.8849,-1.4145,0;8.8913,.4481,0;8.3894,1.3131,0;9.0728,1.1315,0;-3.4322,5.3456,0;-4.0998,4.6011,0;-4.1383,5.3072,0;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;8.0263,-.0537,0;7.5245,.8112,0;-2.6877,4.678,0;-3.3553,3.9335,0;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;-.2974,2.9275,0;4.827,-.4086,0;4.05,-2.7307,0;.4796,5.2497,0;

Duplicates ChEBI25208_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t0.sdf

Formula	C₃₃H₄₀N₄O₆
MW	588.7
InChIKey	HVHKMUMXERBUAN-XUJUVXEQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	86
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	1.86
logP	5.6368
PSA	164.38
MR	173.755
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.94757
PM7_Total_Energy_ev	-7111.14489
PM7_Electronic_Energy_ev	-78255.16616
PM7_Dipole_Debye	6.69868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	531.98
PM7_COSMO_Volue_cubic_ang	710.88
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.2753283044058743
OPENEYE_Name	3-[2-[[3-(2-carboxyethyl)-5-[(~{Z})-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[(~{Z})-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=O)N2)CC)C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)CC)C)CCC(=O)O)CCC(=O)O)C
Canonical_SMILES	CCC1=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(=C2CC)C)/NC1=O
InChI	1/C33H40N4O6/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/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H
InChI_3D	1S/C33H40N4O6/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/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
AuxInfo	1/1/N:25,26,23,21,22,24,30,31,27,28,32,33,17,18,29,9,1,2,11,10,12,3,4,5,6,13,14,7,8,19,20,15,16,34,35,36,37,40,42,41,43,38,39/E:(38,39)(40,41)/F:25,26,23,21,22,24,30,31,27,28,32,33,17,18,29,9,1,2,11,10,12,3,4,5,6,13,14,7,8,19,20,15,16,34,35,36,37,42,40,43,41,38,39/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;d10;d9;s9;s10;s11;s12;s5w13;s6w14;;;s1;s2;s9;s11;;;s3;s4;s7s8;s10s25;s12s26;s19s27;s20s28;s5s7;s6s8;s13s16;s14s15;d15;d16;d19;d20;s19;s20;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;-2.3809,2.642,0;6.9105,-.1231,0;6.8066,-1.1192,0;-2.277,3.6381,0;-1.466,2.2385,0;5.9956,.2805,0;5.8276,-1.3306,0;-1.298,3.8496,0;-1.2577,1.2604,0;5.7873,1.2585,0;2.7619,-2.4292,0;1.7677,4.9481,0;-.5888,-.8082,0;5.1184,3.3272,0;-3.2458,2.1402,0;7.5511,-1.7868,0;8.6404,.8806,0;-3.766,4.9734,0;1.5883,-.8097,0;2.9413,3.3287,0;2.2648,1.2595,0;7.7754,.3788,0;-3.0215,4.3058,0;2.1751,-1.6195,0;2.3545,4.1384,0;.5008,1.5426,0;4.0288,.9764,0;-.7947,2.9802,0;5.3242,-.4612,0;5.4229,-2.245,0;-.8933,4.764,0;2.3541,-3.3422,0;2.1755,5.8612,0;3.7566,-2.3258,0;.773,4.8448,0;-1.6291,.9257,0;6.1587,1.5933,0;-.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;-3.4968,2.5727,0;-3.6783,1.8893,0;-2.9949,1.7077,0;7.2173,-2.159,0;7.9233,-2.1206,0;7.8849,-1.4145,0;8.8913,.4481,0;8.3894,1.3131,0;9.0728,1.1315,0;-3.4322,5.3456,0;-4.0998,4.6011,0;-4.1383,5.3072,0;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;8.0263,-.0537,0;7.5245,.8112,0;-2.6877,4.678,0;-3.3553,3.9335,0;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;-.2974,2.9275,0;4.827,-.4086,0;4.05,-2.7307,0;.4796,5.2497,0;
Duplicates	ChEBI25208_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25208_t0.sdf