CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182173 (97403)

Formula C₃₄H₃₄N₄O₇

MW 610.67

InChIKey PWYQXTMTYPLREX-DHZUSWRQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.58

logP 2.8456

PSA 185.54

MR 175.028

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.11866

PM7_Total_Energy_ev -7444.1863

PM7_Electronic_Energy_ev -80676.81733

PM7_Dipole_Debye 5.83471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -1.913

PM7_COSMO_Area_square_ang 582.52

PM7_COSMO_Volue_cubic_ang 734.99

PM7_Electron_Affinity_ev 1.913

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 6.528

PM7_Global_Hardness_ev 3.264

PM7_Global_Softness_ev 0.30637254901960786

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -0.816

PM7_Electrophilicity_ev 4.105595741421569

OPENEYE_Name 3-[(2~{Z},5~{Z})-2-[[3-(2-carboxyethyl)-5-(5-formyl-3-methyl-4-vinyl-1~{H}-pyrrole-2-carbonyl)-4-methyl-1~{H}-pyrrol-2-yl]methylene]-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-pyrrol-2-yl)methylene]pyrrol-3-yl]propanoic acid

SMILES c1(c(c([nH]c1C=O)C(=O)c2c(c(c([nH]2)C=c3c(c(c(=CC4=NC(=O)C(=C4C=C)C)[nH]3)C)CCC(=O)O)CCC(=O)O)C)C)C=C

Canonical_SMILES C=CC1=C(C)C(=O)N=C1/C=c/1[nH]/c(=Cc2[nH]c(c(c2CCC(=O)O)C)C(=O)c2[nH]c(c(c2C)C=C)C=O)/c(c1C)CCC(=O)O

InChI 1/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H

InChI_3D 1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/b24-13-,26-14-

AuxInfo 1/1/N:17,18,30,27,28,29,19,22,32,31,34,33,23,20,21,11,2,3,10,1,9,12,4,13,15,14,8,5,26,25,6,7,24,16,38,37,36,35,40,43,45,42,44,41,39/E:(40,41)(42,43)/F:17,18,30,27,28,29,19,22,32,31,34,33,23,20,21,11,2,3,10,1,9,12,4,13,15,14,8,5,26,25,6,7,24,16,38,37,36,35,40,45,43,44,42,41,39/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;d9;;d11;s11;s12;s9;s10;;;s1d17;s8w14;s5;s9d18;w13s15;s6s7;;;s2;s3;s10;s11;s4;s12;s25s31;s26s32;d15s16;s5s6;s7s8;s13s14;d16;d21;d24;d25;d26;s25;s26;s17;s17;s18;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s37;s38;s44;s45;/rC:;1.0015,0,0;1.9607,3.7127,0;2.4623,4.5796,0;-.3065,.9518,0;1.3133,.9518,0;2.631,2.9707,0;3.4423,4.3727,0;7.1379,1.1983,0;6.4698,.4523,0;6.7583,4.7346,0;5.947,5.3217,0;6.4485,3.7838,0;5.1364,4.7335,0;6.6334,2.0617,0;5.5527,.8551,0;-.1833,-1.7223,0;8.5432,.1858,0;-.5888,-.8082,0;4.1852,5.0422,0;-1.2577,1.2604,0;8.1329,1.0977,0;7.0381,2.9761,0;2.2648,1.2595,0;1.2415,7.3199,0;5.9452,8.3217,0;1.5883,-.8097,0;.9662,3.6079,0;6.6814,-.525,0;7.7092,5.044,0;2.0554,5.493,0;5.9464,6.3217,0;1.6485,6.4065,0;5.9458,7.3217,0;5.6547,1.8545,0;.5008,1.5426,0;3.5467,3.3736,0;5.4482,3.7785,0;4.6887,.3516,0;-1.466,2.2385,0;3.007,.5893,0;.247,7.4242,0;5.0789,8.8212,0;1.8291,8.1291,0;6.8109,8.8223,0;.3139,-1.7752,0;-.4777,-2.1264,0;8.2509,-.2199,0;9.0407,.1355,0;-1.086,-.7553,0;4.081,5.5312,0;-1.6291,.9257,0;8.4252,1.5034,0;7.5353,3.0295,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.9138,4.1051,0;1.0187,3.1106,0;.469,3.5555,0;6.1928,-.6309,0;7.1701,-.4192,0;6.7873,-1.0137,0;7.5545,5.5195,0;8.1847,5.1988,0;7.864,4.5686,0;2.5121,5.6965,0;1.5987,5.2895,0;6.4464,6.3221,0;5.4464,6.3214,0;1.1917,6.203,0;2.1052,6.6099,0;5.4458,7.3214,0;6.4458,7.3221,0;.5,2.0426,0;3.9791,3.1225,0;5.1556,3.3731,0;1.6257,8.5858,0;6.8106,9.3223,0;

Duplicates ChEBI182173

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182173.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182173.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182173.sdf

Formula	C₃₄H₃₄N₄O₇
MW	610.67
InChIKey	PWYQXTMTYPLREX-DHZUSWRQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.58
logP	2.8456
PSA	185.54
MR	175.028
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.11866
PM7_Total_Energy_ev	-7444.1863
PM7_Electronic_Energy_ev	-80676.81733
PM7_Dipole_Debye	5.83471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-1.913
PM7_COSMO_Area_square_ang	582.52
PM7_COSMO_Volue_cubic_ang	734.99
PM7_Electron_Affinity_ev	1.913
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	6.528
PM7_Global_Hardness_ev	3.264
PM7_Global_Softness_ev	0.30637254901960786
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-0.816
PM7_Electrophilicity_ev	4.105595741421569
OPENEYE_Name	3-[(2~{Z},5~{Z})-2-[[3-(2-carboxyethyl)-5-(5-formyl-3-methyl-4-vinyl-1~{H}-pyrrole-2-carbonyl)-4-methyl-1~{H}-pyrrol-2-yl]methylene]-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-pyrrol-2-yl)methylene]pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=O)C(=O)c2c(c(c([nH]2)C=c3c(c(c(=CC4=NC(=O)C(=C4C=C)C)[nH]3)C)CCC(=O)O)CCC(=O)O)C)C)C=C
Canonical_SMILES	C=CC1=C(C)C(=O)N=C1/C=c/1[nH]/c(=Cc2[nH]c(c(c2CCC(=O)O)C)C(=O)c2[nH]c(c(c2C)C=C)C=O)/c(c1C)CCC(=O)O
InChI	1/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H
InChI_3D	1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/b24-13-,26-14-
AuxInfo	1/1/N:17,18,30,27,28,29,19,22,32,31,34,33,23,20,21,11,2,3,10,1,9,12,4,13,15,14,8,5,26,25,6,7,24,16,38,37,36,35,40,43,45,42,44,41,39/E:(40,41)(42,43)/F:17,18,30,27,28,29,19,22,32,31,34,33,23,20,21,11,2,3,10,1,9,12,4,13,15,14,8,5,26,25,6,7,24,16,38,37,36,35,40,45,43,44,42,41,39/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;d9;;d11;s11;s12;s9;s10;;;s1d17;s8w14;s5;s9d18;w13s15;s6s7;;;s2;s3;s10;s11;s4;s12;s25s31;s26s32;d15s16;s5s6;s7s8;s13s14;d16;d21;d24;d25;d26;s25;s26;s17;s17;s18;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s37;s38;s44;s45;/rC:;1.0015,0,0;1.9607,3.7127,0;2.4623,4.5796,0;-.3065,.9518,0;1.3133,.9518,0;2.631,2.9707,0;3.4423,4.3727,0;7.1379,1.1983,0;6.4698,.4523,0;6.7583,4.7346,0;5.947,5.3217,0;6.4485,3.7838,0;5.1364,4.7335,0;6.6334,2.0617,0;5.5527,.8551,0;-.1833,-1.7223,0;8.5432,.1858,0;-.5888,-.8082,0;4.1852,5.0422,0;-1.2577,1.2604,0;8.1329,1.0977,0;7.0381,2.9761,0;2.2648,1.2595,0;1.2415,7.3199,0;5.9452,8.3217,0;1.5883,-.8097,0;.9662,3.6079,0;6.6814,-.525,0;7.7092,5.044,0;2.0554,5.493,0;5.9464,6.3217,0;1.6485,6.4065,0;5.9458,7.3217,0;5.6547,1.8545,0;.5008,1.5426,0;3.5467,3.3736,0;5.4482,3.7785,0;4.6887,.3516,0;-1.466,2.2385,0;3.007,.5893,0;.247,7.4242,0;5.0789,8.8212,0;1.8291,8.1291,0;6.8109,8.8223,0;.3139,-1.7752,0;-.4777,-2.1264,0;8.2509,-.2199,0;9.0407,.1355,0;-1.086,-.7553,0;4.081,5.5312,0;-1.6291,.9257,0;8.4252,1.5034,0;7.5353,3.0295,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.9138,4.1051,0;1.0187,3.1106,0;.469,3.5555,0;6.1928,-.6309,0;7.1701,-.4192,0;6.7873,-1.0137,0;7.5545,5.5195,0;8.1847,5.1988,0;7.864,4.5686,0;2.5121,5.6965,0;1.5987,5.2895,0;6.4464,6.3221,0;5.4464,6.3214,0;1.1917,6.203,0;2.1052,6.6099,0;5.4458,7.3214,0;6.4458,7.3221,0;.5,2.0426,0;3.9791,3.1225,0;5.1556,3.3731,0;1.6257,8.5858,0;6.8106,9.3223,0;
Duplicates	ChEBI182173
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182173.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182173.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182173.sdf