CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177840 (94089)

Formula C₂₅H₂₇N₃O₆

MW 465.5

InChIKey YWDOARDTTRNAHH-SCXYCHFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.2282

PSA 155.84

MR 132.381

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.86597

PM7_Total_Energy_ev -5763.40376

PM7_Electronic_Energy_ev -53136.0241

PM7_Dipole_Debye 3.14321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.212

PM7_LUMO_Energy_ev -1.712

PM7_COSMO_Area_square_ang 438.41

PM7_COSMO_Volue_cubic_ang 555.67

PM7_Electron_Affinity_ev 1.712

PM7_Ionization_Energy_ev 8.212

PM7_Energy_Gap_ev 6.5

PM7_Global_Hardness_ev 3.25

PM7_Global_Softness_ev 0.3076923076923077

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -0.8125

PM7_Electrophilicity_ev 3.7879144615384615

OPENEYE_Name 3-[(2~{Z},5~{E})-2-[[3-(2-carboxyethyl)-5-hydroxy-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=c2c(c(c(=CC3=NC(=O)C(=C3C=C)C)[nH]2)C)CCC(=O)O)O)C)CCC(=O)O

Canonical_SMILES C=CC1=C(C)C(=O)N=C1/C=c1/[nH]/c(=Cc2[nH]c(c(c2CCC(=O)O)C)O)/c(c1C)CCC(=O)O

InChI 1/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26,28,34H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26,28,34H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)/b18-10+,20-11-

AuxInfo 1/1/N:13,21,20,19,15,23,22,25,24,16,14,7,6,2,5,8,1,9,11,10,3,18,17,12,4,28,26,27,31,34,30,33,29,32/E:(29,30)(31,32)/F:13,21,20,19,15,23,22,25,24,16,14,7,6,2,5,8,1,9,11,10,3,18,17,12,4,28,26,27,34,31,33,30,29,32/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;d7;s7;s8;s5;s6;;s3w10;s5d13;w9s11;;;s2;s6;s7;s1;s8;s17s22;s18s23;d11s12;s3s4;s9s10;d12;d17;d18;s4;s17;s18;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s32;s33;s34;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5948,5.7395,0;1.575,5.5339,0;-2.2779,3.6426,0;-2.3807,2.6464,0;-1.2996,3.8497,0;-1.466,2.2385,0;.0994,4.8709,0;1.6847,4.5383,0;-.8105,6.752,0;-1.2577,1.2604,0;.1844,6.6514,0;-.8949,4.7642,0;-1.7665,-2.4247,0;-4.9779,1.1448,0;1.5883,-.8097,0;2.3155,6.2058,0;-3.0213,4.3114,0;-.5888,-.8082,0;-3.2465,2.1459,0;-1.1777,-1.6165,0;-4.1122,1.6454,0;.7682,4.1269,0;.5008,1.5426,0;-.7949,2.986,0;2.5527,4.0418,0;-2.7609,-2.3189,0;-4.9773,.1448,0;2.2648,1.2595,0;-1.361,-3.3388,0;-5.8442,1.6443,0;-1.1028,6.3464,0;-1.0156,7.208,0;-1.6291,.9257,0;.4767,7.0571,0;-1.1897,5.168,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.6515,5.8355,0;1.9795,6.5761,0;2.6858,6.5418,0;-2.687,4.6831,0;-3.3557,3.9396,0;-3.3931,4.6458,0;-.1847,-1.1027,0;-.993,-.5138,0;-3.4967,2.5787,0;-2.9962,1.713,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-3.8619,1.2125,0;-4.3624,2.0782,0;.5,2.0426,0;-.2974,2.9354,0;2.6359,.9244,0;-1.6554,-3.7429,0;-6.2771,1.394,0;

Duplicates ChEBI177840

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177840.sdf

Formula	C₂₅H₂₇N₃O₆
MW	465.5
InChIKey	YWDOARDTTRNAHH-SCXYCHFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.2282
PSA	155.84
MR	132.381
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.86597
PM7_Total_Energy_ev	-5763.40376
PM7_Electronic_Energy_ev	-53136.0241
PM7_Dipole_Debye	3.14321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.212
PM7_LUMO_Energy_ev	-1.712
PM7_COSMO_Area_square_ang	438.41
PM7_COSMO_Volue_cubic_ang	555.67
PM7_Electron_Affinity_ev	1.712
PM7_Ionization_Energy_ev	8.212
PM7_Energy_Gap_ev	6.5
PM7_Global_Hardness_ev	3.25
PM7_Global_Softness_ev	0.3076923076923077
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-0.8125
PM7_Electrophilicity_ev	3.7879144615384615
OPENEYE_Name	3-[(2~{Z},5~{E})-2-[[3-(2-carboxyethyl)-5-hydroxy-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=c2c(c(c(=CC3=NC(=O)C(=C3C=C)C)[nH]2)C)CCC(=O)O)O)C)CCC(=O)O
Canonical_SMILES	C=CC1=C(C)C(=O)N=C1/C=c1/[nH]/c(=Cc2[nH]c(c(c2CCC(=O)O)C)O)/c(c1C)CCC(=O)O
InChI	1/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26,28,34H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26,28,34H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)/b18-10+,20-11-
AuxInfo	1/1/N:13,21,20,19,15,23,22,25,24,16,14,7,6,2,5,8,1,9,11,10,3,18,17,12,4,28,26,27,31,34,30,33,29,32/E:(29,30)(31,32)/F:13,21,20,19,15,23,22,25,24,16,14,7,6,2,5,8,1,9,11,10,3,18,17,12,4,28,26,27,34,31,33,30,29,32/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;d7;s7;s8;s5;s6;;s3w10;s5d13;w9s11;;;s2;s6;s7;s1;s8;s17s22;s18s23;d11s12;s3s4;s9s10;d12;d17;d18;s4;s17;s18;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s32;s33;s34;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5948,5.7395,0;1.575,5.5339,0;-2.2779,3.6426,0;-2.3807,2.6464,0;-1.2996,3.8497,0;-1.466,2.2385,0;.0994,4.8709,0;1.6847,4.5383,0;-.8105,6.752,0;-1.2577,1.2604,0;.1844,6.6514,0;-.8949,4.7642,0;-1.7665,-2.4247,0;-4.9779,1.1448,0;1.5883,-.8097,0;2.3155,6.2058,0;-3.0213,4.3114,0;-.5888,-.8082,0;-3.2465,2.1459,0;-1.1777,-1.6165,0;-4.1122,1.6454,0;.7682,4.1269,0;.5008,1.5426,0;-.7949,2.986,0;2.5527,4.0418,0;-2.7609,-2.3189,0;-4.9773,.1448,0;2.2648,1.2595,0;-1.361,-3.3388,0;-5.8442,1.6443,0;-1.1028,6.3464,0;-1.0156,7.208,0;-1.6291,.9257,0;.4767,7.0571,0;-1.1897,5.168,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.6515,5.8355,0;1.9795,6.5761,0;2.6858,6.5418,0;-2.687,4.6831,0;-3.3557,3.9396,0;-3.3931,4.6458,0;-.1847,-1.1027,0;-.993,-.5138,0;-3.4967,2.5787,0;-2.9962,1.713,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-3.8619,1.2125,0;-4.3624,2.0782,0;.5,2.0426,0;-.2974,2.9354,0;2.6359,.9244,0;-1.6554,-3.7429,0;-6.2771,1.394,0;
Duplicates	ChEBI177840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177840.sdf