CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47899_t0 (13859)

Formula C₃₅H₃₈N₄O₇

MW 626.71

InChIKey ZDEZVOKVUGXDCZ-BASFAYMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.28

logP 4.4742

PSA 170.78

MR 180.914

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.76937

PM7_Total_Energy_ev -7622.53723

PM7_Electronic_Energy_ev -87258.54515

PM7_Dipole_Debye 9.89861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -1.759

PM7_COSMO_Area_square_ang 555.07

PM7_COSMO_Volue_cubic_ang 779.14

PM7_Electron_Affinity_ev 1.759

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 6.759

PM7_Global_Hardness_ev 3.3795

PM7_Global_Softness_ev 0.2959017606154757

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -0.844875

PM7_Electrophilicity_ev 3.9065220076934457

OPENEYE_Name 3-[(2~{Z},3~{S},4~{S})-2-[(5~{R})-2-[(3-ethyl-5-formyl-4-methyl-1~{H}-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1~{H}-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-5-[(~{Z})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-3,4-dihydropyrrol-3-yl]propanoic acid

SMILES c12c(c([nH]c1C(=C3C(C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)C(C2=O)C(=O)OC)Cc5c(c(c([nH]5)C=O)C)CC)C

Canonical_SMILES COC(=O)[C@H]1C(=O)c2c(/C/1=C/1N=C([C@H]([C@@H]1CCC(=O)O)C)/C=C/1NC(=O)C(=C1C)C=C)[nH]c(c2C)Cc1[nH]c(c(c1CC)C)C=O

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/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/f/h39,41H

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/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/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:30,17,27,28,29,26,31,32,19,35,34,20,33,18,3,12,25,2,4,11,24,16,14,7,8,6,22,1,10,23,13,5,9,15,21,38,36,37,39,42,45,44,40,41,43,46/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d3;d2;d4;s1;s5;;d11;w10;s12;s11;;;s6;s11d17;w14s16;;;s9s10s21;s13;s16s24;s2;s3;s12;s25;;;s4s30;s7s8;s22;s24s34;s13d16;s5s7;s6s8;s14s15;d9;d15;d18;d21;d22;s22;s21s31;s17;s17;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s37;s38;s39;s45;/rC:1.5368,-.5071,0;2.4863,-.821,0;6.6233,.4687,0;5.672,.7817,0;1.5414,.493,0;6.6171,-.5312,0;3.0784,-.0149,0;5.0784,-.025,0;.5843,-.8118,0;.5917,.8064,0;-4.5978,3.5523,0;-3.8483,4.2165,0;.2871,1.7589,0;-2.9836,3.711,0;-4.1958,2.6367,0;-.6584,3.0741,0;-5.8773,4.7197,0;7.4242,-1.1216,0;-5.5745,3.7666,0;-2.0675,4.1119,0;-1.3058,-1.1651,0;3.6827,5.056,0;;.881,2.5633,0;.2965,3.3765,0;2.7904,-1.7736,0;7.4353,1.0525,0;-3.9462,5.2117,0;-.4046,4.9799,0;5.0632,2.6868,0;-1.8485,-2.8099,0;5.3676,1.7342,0;4.0784,-.02,0;2.9356,4.3913,0;2.1885,3.7265,0;-.6638,2.0696,0;2.4946,.797,0;5.6656,-.8401,0;-3.1998,2.73,0;.271,-1.7615,0;-4.703,1.7748,0;7.3164,-2.1158,0;-2.2554,-.8517,0;4.6319,4.7413,0;3.4806,6.0353,0;-1.1023,-2.1441,0;-5.5403,5.089,0;-6.3657,4.8268,0;7.8816,-.9197,0;-5.9115,3.3972,0;-2.012,4.6088,0;-.37,.3363,0;1.2503,2.2262,0;.731,3.624,0;3.2667,-1.6216,0;2.3141,-1.9257,0;2.9425,-2.25,0;7.1434,1.4584,0;7.7271,.6465,0;7.8412,1.3443,0;-3.4486,5.2607,0;-3.9951,5.7093,0;-4.4438,5.1628,0;-.8627,4.7796,0;.0535,5.1802,0;-.605,5.438,0;4.5869,2.5346,0;4.911,3.163,0;5.5395,2.839,0;-1.5156,-3.183,0;-2.1814,-2.4368,0;-2.2216,-3.1428,0;4.8913,1.582,0;5.8439,1.8864,0;4.0809,.48,0;4.0759,-.52,0;3.2679,4.0177,0;2.6032,4.7648,0;1.8561,4.1001,0;2.5208,3.353,0;2.6516,1.2717,0;5.51,-1.3153,0;-2.8687,2.3553,0;3.8541,6.3677,0;

Duplicates ChEBI47899_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t0.sdf

Formula	C₃₅H₃₈N₄O₇
MW	626.71
InChIKey	ZDEZVOKVUGXDCZ-BASFAYMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.28
logP	4.4742
PSA	170.78
MR	180.914
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.76937
PM7_Total_Energy_ev	-7622.53723
PM7_Electronic_Energy_ev	-87258.54515
PM7_Dipole_Debye	9.89861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-1.759
PM7_COSMO_Area_square_ang	555.07
PM7_COSMO_Volue_cubic_ang	779.14
PM7_Electron_Affinity_ev	1.759
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	6.759
PM7_Global_Hardness_ev	3.3795
PM7_Global_Softness_ev	0.2959017606154757
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-0.844875
PM7_Electrophilicity_ev	3.9065220076934457
OPENEYE_Name	3-[(2~{Z},3~{S},4~{S})-2-[(5~{R})-2-[(3-ethyl-5-formyl-4-methyl-1~{H}-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1~{H}-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-5-[(~{Z})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-3,4-dihydropyrrol-3-yl]propanoic acid
SMILES	c12c(c([nH]c1C(=C3C(C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)C(C2=O)C(=O)OC)Cc5c(c(c([nH]5)C=O)C)CC)C
Canonical_SMILES	COC(=O)[C@H]1C(=O)c2c(/C/1=C/1N=C([C@H]([C@@H]1CCC(=O)O)C)/C=C/1NC(=O)C(=C1C)C=C)[nH]c(c2C)Cc1[nH]c(c(c1CC)C)C=O
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/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/f/h39,41H
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/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/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:30,17,27,28,29,26,31,32,19,35,34,20,33,18,3,12,25,2,4,11,24,16,14,7,8,6,22,1,10,23,13,5,9,15,21,38,36,37,39,42,45,44,40,41,43,46/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d3;d2;d4;s1;s5;;d11;w10;s12;s11;;;s6;s11d17;w14s16;;;s9s10s21;s13;s16s24;s2;s3;s12;s25;;;s4s30;s7s8;s22;s24s34;s13d16;s5s7;s6s8;s14s15;d9;d15;d18;d21;d22;s22;s21s31;s17;s17;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s37;s38;s39;s45;/rC:1.5368,-.5071,0;2.4863,-.821,0;6.6233,.4687,0;5.672,.7817,0;1.5414,.493,0;6.6171,-.5312,0;3.0784,-.0149,0;5.0784,-.025,0;.5843,-.8118,0;.5917,.8064,0;-4.5978,3.5523,0;-3.8483,4.2165,0;.2871,1.7589,0;-2.9836,3.711,0;-4.1958,2.6367,0;-.6584,3.0741,0;-5.8773,4.7197,0;7.4242,-1.1216,0;-5.5745,3.7666,0;-2.0675,4.1119,0;-1.3058,-1.1651,0;3.6827,5.056,0;;.881,2.5633,0;.2965,3.3765,0;2.7904,-1.7736,0;7.4353,1.0525,0;-3.9462,5.2117,0;-.4046,4.9799,0;5.0632,2.6868,0;-1.8485,-2.8099,0;5.3676,1.7342,0;4.0784,-.02,0;2.9356,4.3913,0;2.1885,3.7265,0;-.6638,2.0696,0;2.4946,.797,0;5.6656,-.8401,0;-3.1998,2.73,0;.271,-1.7615,0;-4.703,1.7748,0;7.3164,-2.1158,0;-2.2554,-.8517,0;4.6319,4.7413,0;3.4806,6.0353,0;-1.1023,-2.1441,0;-5.5403,5.089,0;-6.3657,4.8268,0;7.8816,-.9197,0;-5.9115,3.3972,0;-2.012,4.6088,0;-.37,.3363,0;1.2503,2.2262,0;.731,3.624,0;3.2667,-1.6216,0;2.3141,-1.9257,0;2.9425,-2.25,0;7.1434,1.4584,0;7.7271,.6465,0;7.8412,1.3443,0;-3.4486,5.2607,0;-3.9951,5.7093,0;-4.4438,5.1628,0;-.8627,4.7796,0;.0535,5.1802,0;-.605,5.438,0;4.5869,2.5346,0;4.911,3.163,0;5.5395,2.839,0;-1.5156,-3.183,0;-2.1814,-2.4368,0;-2.2216,-3.1428,0;4.8913,1.582,0;5.8439,1.8864,0;4.0809,.48,0;4.0759,-.52,0;3.2679,4.0177,0;2.6032,4.7648,0;1.8561,4.1001,0;2.5208,3.353,0;2.6516,1.2717,0;5.51,-1.3153,0;-2.8687,2.3553,0;3.8541,6.3677,0;
Duplicates	ChEBI47899_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47899_t0.sdf