CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45097_t0 (13485)

Formula C₃₃H₄₂N₄O₆

MW 590.72

InChIKey KDCCOOGTVSRCHX-XUJUVXEQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

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 0.38

logP 4.7927

PSA 160.95

MR 177.774

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.15161

PM7_Total_Energy_ev -7137.64713

PM7_Electronic_Energy_ev -78582.41754

PM7_Dipole_Debye 9.6491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 559.31

PM7_COSMO_Volue_cubic_ang 743.71

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 6.992

PM7_Global_Hardness_ev 3.496

PM7_Global_Softness_ev 0.28604118993135014

PM7_Chemical_Potential_ev -5.155

PM7_Electronigativity_ev 5.155

PM7_Back_Donation_Energy_ev -0.874

PM7_Electrophilicity_ev 3.800632866132723

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

SMILES c1(c(c([nH]c1C=C2C(=C(C(=N2)CC3C(=C(C(=O)N3)CC)C)C)CCC(=O)O)CC4C(=C(C(=O)N4)C)CC)C)CCC(=O)O

Canonical_SMILES CCC1=C(C)[C@H](NC1=O)CC1=N/C(=Cc2[nH]c(c(c2CCC(=O)O)C)C[C@@H]2NC(=O)C(=C2CC)C)/C(=C1C)CCC(=O)O

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/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H

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/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/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:25,24,23,21,20,22,30,29,28,26,33,32,31,27,15,10,6,2,7,9,8,5,1,12,4,19,18,11,3,17,16,13,14,34,35,37,36,43,41,42,40,38,39/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;;d7;d8;s5;s6;s7;s8;s3w11;;;s9;s10;s2;s6;s7;s10;;;s1;s4s18;s5;s8s24;s9s25;s12s19;s16s26;s17s28;s11d12;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;s27;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;-3.0943,2.8735,0;-2.9904,3.8696,0;5.1366,2.8817,0;-.9023,8.2177,0;4.926,1.9026,0;-.3127,7.4081,0;-2.1794,2.47,0;-2.0114,4.081,0;4.2706,3.3815,0;-1.8521,7.9051,0;-1.9711,1.4919,0;-1.7665,-2.4247,0;-5.6891,1.368,0;3.9299,1.7979,0;-.8985,6.5958,0;1.5883,-.8097,0;-3.7349,4.5372,0;6.0506,3.2874,0;.6873,7.4105,0;-.2889,10.1213,0;6.2624,.4146,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;-.5956,9.1695,0;5.5942,1.1586,0;-1.6067,4.9955,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;-1.508,3.2116,0;.5008,1.5426,0;3.5232,2.7165,0;-1.8544,6.9047,0;4.1689,4.3763,0;-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;4.0335,1.3088,0;-.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;6.2535,2.8303,0;5.8478,3.7444,0;6.5076,3.4902,0;.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;5.8904,.0805,0;6.6344,.7487,0;6.5965,.0426,0;-.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;-1.0715,9.3228,0;-.1197,9.0162,0;5.2222,.8245,0;5.9662,1.4927,0;-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;.5,2.0426,0;3.0345,2.8224,0;-2.259,6.611,0;-1.6554,-3.7429,0;-6.9887,1.6152,0;

Duplicates ChEBI45097_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t0.sdf

Formula	C₃₃H₄₂N₄O₆
MW	590.72
InChIKey	KDCCOOGTVSRCHX-XUJUVXEQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
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	0.38
logP	4.7927
PSA	160.95
MR	177.774
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.15161
PM7_Total_Energy_ev	-7137.64713
PM7_Electronic_Energy_ev	-78582.41754
PM7_Dipole_Debye	9.6491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	559.31
PM7_COSMO_Volue_cubic_ang	743.71
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	6.992
PM7_Global_Hardness_ev	3.496
PM7_Global_Softness_ev	0.28604118993135014
PM7_Chemical_Potential_ev	-5.155
PM7_Electronigativity_ev	5.155
PM7_Back_Donation_Energy_ev	-0.874
PM7_Electrophilicity_ev	3.800632866132723
OPENEYE_Name	3-[2-[(~{Z})-[3-(2-carboxyethyl)-5-[[(2~{R})-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2~{S})-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=N2)CC3C(=C(C(=O)N3)CC)C)C)CCC(=O)O)CC4C(=C(C(=O)N4)C)CC)C)CCC(=O)O
Canonical_SMILES	CCC1=C(C)[C@H](NC1=O)CC1=N/C(=Cc2[nH]c(c(c2CCC(=O)O)C)C[C@@H]2NC(=O)C(=C2CC)C)/C(=C1C)CCC(=O)O
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/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H
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/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/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:25,24,23,21,20,22,30,29,28,26,33,32,31,27,15,10,6,2,7,9,8,5,1,12,4,19,18,11,3,17,16,13,14,34,35,37,36,43,41,42,40,38,39/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;;d7;d8;s5;s6;s7;s8;s3w11;;;s9;s10;s2;s6;s7;s10;;;s1;s4s18;s5;s8s24;s9s25;s12s19;s16s26;s17s28;s11d12;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;s27;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;-3.0943,2.8735,0;-2.9904,3.8696,0;5.1366,2.8817,0;-.9023,8.2177,0;4.926,1.9026,0;-.3127,7.4081,0;-2.1794,2.47,0;-2.0114,4.081,0;4.2706,3.3815,0;-1.8521,7.9051,0;-1.9711,1.4919,0;-1.7665,-2.4247,0;-5.6891,1.368,0;3.9299,1.7979,0;-.8985,6.5958,0;1.5883,-.8097,0;-3.7349,4.5372,0;6.0506,3.2874,0;.6873,7.4105,0;-.2889,10.1213,0;6.2624,.4146,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;-.5956,9.1695,0;5.5942,1.1586,0;-1.6067,4.9955,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;-1.508,3.2116,0;.5008,1.5426,0;3.5232,2.7165,0;-1.8544,6.9047,0;4.1689,4.3763,0;-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;4.0335,1.3088,0;-.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;6.2535,2.8303,0;5.8478,3.7444,0;6.5076,3.4902,0;.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;5.8904,.0805,0;6.6344,.7487,0;6.5965,.0426,0;-.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;-1.0715,9.3228,0;-.1197,9.0162,0;5.2222,.8245,0;5.9662,1.4927,0;-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;.5,2.0426,0;3.0345,2.8224,0;-2.259,6.611,0;-1.6554,-3.7429,0;-6.9887,1.6152,0;
Duplicates	ChEBI45097_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45097_t0.sdf