CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47899_t1 (13860)

Formula C₃₅H₃₇N₄O₇

MW 625.7

InChIKey JZPQEVQOABSCAK-VNRZXSINNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 84

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.74

logP 3.8536

PSA 177.37

MR 178.882

ABS 0.11

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.94504

PM7_Total_Energy_ev -7610.28485

PM7_Electronic_Energy_ev -82368.99565

PM7_Dipole_Debye 28.78455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.396

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 616.2

PM7_COSMO_Volue_cubic_ang 765.72

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 4.396

PM7_Energy_Gap_ev 4.439

PM7_Global_Hardness_ev 2.2195

PM7_Global_Softness_ev 0.45055192610948414

PM7_Chemical_Potential_ev -2.1765

PM7_Electronigativity_ev 2.1765

PM7_Back_Donation_Energy_ev -0.554875

PM7_Electrophilicity_ev 1.0671665352556883

OPENEYE_Name 3-[2-[(2~{Z})-2-[(3-ethyl-5-formyl-4-methyl-1~{H}-pyrrol-2-yl)methylene]-4-hydroxy-5-methoxycarbonyl-3-methyl-1~{H}-cyclopenta[b]pyrrol-6-yl]-5-[(~{Z})-[(3~{R},4~{E})-4-ethylidene-3-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoate

SMILES c12c(c(=Cc3c(c(c([nH]3)C=O)C)CC)[nH]c1=C(C(=C2O)C(=O)OC)c4c(c(c([nH]4)C=C5C(C(=CC)C(=O)N5)C)C)CCC(=O)[O-])C

Canonical_SMILES COC(=O)C1=C(O)c2c(=C1c1[nH]c(c(c1CCC(=O)O)C)/C=C/1NC(=O)/C(=C/C)/[C@H]1C)[nH]/c(=Cc1[nH]c(c(c1CC)C)C=O)/c2C

InChI 1/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12-14,16,36-38,43H,8,10-11H2,1-7H3,(H,39,44)(H,41,42)/p-1/fC35H37N4O7/h39H/q-1

InChI_3D 1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12-14,16,36-38,43H,8,10-11H2,1-7H3,(H,39,44)(H,41,42)/b20-9+,23-12-,24-13-/t16-/m1/s1

AuxInfo 1/1/N:30,17,27,28,29,26,31,32,19,35,34,20,33,18,3,12,25,2,4,11,24,16,14,7,8,6,22,1,10,23,13,5,9,15,21,38,36,37,39,42,44,45,40,41,43,46/E:(41,42)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;d3;s2;d4;s1;d5;;s11;s10;s12;s11;;;s6;w11s17;w14s16;;;d9s10s21;d13;d16s24;s2;s3;s12;s25;;;s4s30;w7s8;s22;s24s34;s13s16;s5s7;s6s8;s14s15;s9;d15;d18;d21;d22;s22;s21s31;s12;s17;s17;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;/rC:1.5368,-.5071,0;2.4863,-.821,0;6.5241,-1.9834,0;6.3194,-1.003,0;1.5414,.493,0;5.655,-2.4779,0;3.0784,-.0149,0;5.324,-.8923,0;.5843,-.8118,0;.5917,.8064,0;-4.9094,3.5213,0;-4.1599,4.1855,0;.0587,2.4732,0;-3.2953,3.68,0;-4.5075,2.6057,0;-.8868,3.7885,0;-6.189,4.6887,0;5.5472,-3.4721,0;-5.8862,3.7356,0;-1.692,4.3815,0;-1,.0046,0;3.6525,3.2586,0;;.6526,3.2777,0;.068,4.0909,0;2.7904,-1.7736,0;7.4356,-2.3947,0;-3.1225,5.5949,0;.383,5.04,0;7.6649,.4767,0;-1.0079,-1.7275,0;6.9922,-.2632,0;4.8284,-.0238,0;2.6526,3.2649,0;1.6526,3.2713,0;-.8923,2.7839,0;2.4946,.797,0;4.9117,-1.8084,0;-3.5115,2.699,0;.271,-1.7615,0;-5.0146,1.7438,0;4.6323,-3.8759,0;-1.496,.8729,0;4.147,2.3894,0;4.158,4.1214,0;-1.504,-.8591,0;-4.5291,4.5227,0;-5.7124,4.84,0;-6.6655,4.5373,0;-6.3404,5.1652,0;5.9508,-3.7673,0;-6.2232,3.3662,0;-1.6365,4.8784,0;3.2667,-1.6216,0;2.3141,-1.9257,0;2.9425,-2.25,0;7.6412,-1.9389,0;7.8913,-2.6003,0;7.2299,-2.8504,0;-2.7198,5.2984,0;-3.5251,5.8913,0;-2.826,5.9975,0;.8576,4.8825,0;-.0915,5.1975,0;.5405,5.5145,0;8.0348,.1403,0;7.295,.8131,0;8.0013,.8467,0;-1.4421,-1.9755,0;-.5738,-1.4794,0;-.7599,-2.1616,0;6.6222,.0732,0;7.3621,-.5995,0;5.0806,.408,0;2.6494,2.7649,0;2.6557,3.7649,0;1.6558,3.7713,0;1.6494,2.7713,0;-1.2978,2.4914,0;2.6516,1.2717,0;4.4224,-1.9113,0;-3.1804,2.3243,0;.6039,-2.1345,0;

Duplicates ChEBI47899_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t1.sdf

Formula	C₃₅H₃₇N₄O₇
MW	625.7
InChIKey	JZPQEVQOABSCAK-VNRZXSINNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	84
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.74
logP	3.8536
PSA	177.37
MR	178.882
ABS	0.11
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.94504
PM7_Total_Energy_ev	-7610.28485
PM7_Electronic_Energy_ev	-82368.99565
PM7_Dipole_Debye	28.78455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.396
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	616.2
PM7_COSMO_Volue_cubic_ang	765.72
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	4.396
PM7_Energy_Gap_ev	4.439
PM7_Global_Hardness_ev	2.2195
PM7_Global_Softness_ev	0.45055192610948414
PM7_Chemical_Potential_ev	-2.1765
PM7_Electronigativity_ev	2.1765
PM7_Back_Donation_Energy_ev	-0.554875
PM7_Electrophilicity_ev	1.0671665352556883
OPENEYE_Name	3-[2-[(2~{Z})-2-[(3-ethyl-5-formyl-4-methyl-1~{H}-pyrrol-2-yl)methylene]-4-hydroxy-5-methoxycarbonyl-3-methyl-1~{H}-cyclopenta[b]pyrrol-6-yl]-5-[(~{Z})-[(3~{R},4~{E})-4-ethylidene-3-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoate
SMILES	c12c(c(=Cc3c(c(c([nH]3)C=O)C)CC)[nH]c1=C(C(=C2O)C(=O)OC)c4c(c(c([nH]4)C=C5C(C(=CC)C(=O)N5)C)C)CCC(=O)[O-])C
Canonical_SMILES	COC(=O)C1=C(O)c2c(=C1c1[nH]c(c(c1CCC(=O)O)C)/C=C/1NC(=O)/C(=C/C)/[C@H]1C)[nH]/c(=Cc1[nH]c(c(c1CC)C)C=O)/c2C
InChI	1/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12-14,16,36-38,43H,8,10-11H2,1-7H3,(H,39,44)(H,41,42)/p-1/fC35H37N4O7/h39H/q-1
InChI_3D	1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12-14,16,36-38,43H,8,10-11H2,1-7H3,(H,39,44)(H,41,42)/b20-9+,23-12-,24-13-/t16-/m1/s1
AuxInfo	1/1/N:30,17,27,28,29,26,31,32,19,35,34,20,33,18,3,12,25,2,4,11,24,16,14,7,8,6,22,1,10,23,13,5,9,15,21,38,36,37,39,42,44,45,40,41,43,46/E:(41,42)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;d3;s2;d4;s1;d5;;s11;s10;s12;s11;;;s6;w11s17;w14s16;;;d9s10s21;d13;d16s24;s2;s3;s12;s25;;;s4s30;w7s8;s22;s24s34;s13s16;s5s7;s6s8;s14s15;s9;d15;d18;d21;d22;s22;s21s31;s12;s17;s17;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;/rC:1.5368,-.5071,0;2.4863,-.821,0;6.5241,-1.9834,0;6.3194,-1.003,0;1.5414,.493,0;5.655,-2.4779,0;3.0784,-.0149,0;5.324,-.8923,0;.5843,-.8118,0;.5917,.8064,0;-4.9094,3.5213,0;-4.1599,4.1855,0;.0587,2.4732,0;-3.2953,3.68,0;-4.5075,2.6057,0;-.8868,3.7885,0;-6.189,4.6887,0;5.5472,-3.4721,0;-5.8862,3.7356,0;-1.692,4.3815,0;-1,.0046,0;3.6525,3.2586,0;;.6526,3.2777,0;.068,4.0909,0;2.7904,-1.7736,0;7.4356,-2.3947,0;-3.1225,5.5949,0;.383,5.04,0;7.6649,.4767,0;-1.0079,-1.7275,0;6.9922,-.2632,0;4.8284,-.0238,0;2.6526,3.2649,0;1.6526,3.2713,0;-.8923,2.7839,0;2.4946,.797,0;4.9117,-1.8084,0;-3.5115,2.699,0;.271,-1.7615,0;-5.0146,1.7438,0;4.6323,-3.8759,0;-1.496,.8729,0;4.147,2.3894,0;4.158,4.1214,0;-1.504,-.8591,0;-4.5291,4.5227,0;-5.7124,4.84,0;-6.6655,4.5373,0;-6.3404,5.1652,0;5.9508,-3.7673,0;-6.2232,3.3662,0;-1.6365,4.8784,0;3.2667,-1.6216,0;2.3141,-1.9257,0;2.9425,-2.25,0;7.6412,-1.9389,0;7.8913,-2.6003,0;7.2299,-2.8504,0;-2.7198,5.2984,0;-3.5251,5.8913,0;-2.826,5.9975,0;.8576,4.8825,0;-.0915,5.1975,0;.5405,5.5145,0;8.0348,.1403,0;7.295,.8131,0;8.0013,.8467,0;-1.4421,-1.9755,0;-.5738,-1.4794,0;-.7599,-2.1616,0;6.6222,.0732,0;7.3621,-.5995,0;5.0806,.408,0;2.6494,2.7649,0;2.6557,3.7649,0;1.6558,3.7713,0;1.6494,2.7713,0;-1.2978,2.4914,0;2.6516,1.2717,0;4.4224,-1.9113,0;-3.1804,2.3243,0;.6039,-2.1345,0;
Duplicates	ChEBI47899_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t1.sdf