CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02073_t0 (2330)

Formula C₃₃H₃₄N₄O₆

MW 582.65

InChIKey QBUVFDKTZJNUPP-XUJUVXEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

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 2.2

logP 4.8997

PSA 160.95

MR 176.67

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.18545

PM7_Total_Energy_ev -7026.60466

PM7_Electronic_Energy_ev -75913.24393

PM7_Dipole_Debye 1.28995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.129

PM7_LUMO_Energy_ev -1.771

PM7_COSMO_Area_square_ang 526.87

PM7_COSMO_Volue_cubic_ang 717.06

PM7_Electron_Affinity_ev 1.771

PM7_Ionization_Energy_ev 8.129

PM7_Energy_Gap_ev 6.358

PM7_Global_Hardness_ev 3.179

PM7_Global_Softness_ev 0.31456432840515886

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -0.79475

PM7_Electrophilicity_ev 3.8538062283737022

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

SMILES c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C

Canonical_SMILES C=CC1=C(C)/C(=C/C2=N/C(=Cc3[nH]c(c(c3CCC(=O)O)C)/C=C/3NC(=O)C(=C3C=C)C)/C(=C2C)CCC(=O)O)/NC1=O

InChI 1/C33H34N4O6/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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H

InChI_3D 1S/C33H34N4O6/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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-

AuxInfo 1/1/N:17,18,28,29,26,27,21,22,31,30,33,32,23,20,19,8,10,1,7,5,6,9,2,14,3,13,12,11,4,25,24,16,15,34,35,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:17,18,28,29,26,27,21,22,31,30,33,32,23,20,19,8,10,1,7,5,6,9,2,14,3,13,12,11,4,25,24,16,15,34,35,37,36,43,41,42,40,39,38/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;;d9;s9;s5;s8;s10;s6;s7;;;s4w11;s3w12;s5d17;s6d18;w13s14;;;s1;s7;s8;s10;s2;s9;s24s30;s25s31;s11d14;s3s4;s12s16;s13s15;d15;d16;d24;d25;s24;s25;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;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;-1.5084,3.2113,0;2.6972,7.7977,0;-2.0091,4.0786,0;1.8859,7.2105,0;3.3894,2.64,0;3.2865,3.6362,0;2.4741,2.2373,0;-2.1794,2.47,0;2.1914,6.2567,0;2.3077,3.8486,0;3.5036,7.2064,0;-2.9893,3.8727,0;.0749,3.9137,0;3.5679,9.295,0;2.2648,1.2595,0;-1.9711,1.4919,0;-.514,3.1055,0;2.7004,8.7977,0;1.601,5.4496,0;2.7619,-2.4292,0;5.9827,1.1319,0;-.5888,-.8082,0;-1.6013,4.9917,0;.9358,7.5224,0;4.0316,4.3031,0;1.5883,-.8097,0;4.2538,2.1373,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;-3.0947,2.8737,0;3.196,6.2545,0;4.4551,7.5141,0;-3.7315,4.5429,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;-.1279,4.3707,0;.5721,3.8608,0;4.0002,9.0437,0;3.5695,9.795,0;2.6359,.9244,0;-2.3425,1.1572,0;-.3112,2.6484,0;2.2681,9.0491,0;1.1039,5.5034,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-2.0578,5.1956,0;-1.1447,4.7878,0;-1.3973,5.4482,0;.7799,7.0474,0;1.0918,7.9975,0;.4608,7.6784,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;-3.5273,2.623,0;3.4898,5.8499,0;4.05,-2.7307,0;7.2825,1.3778,0;

Duplicates DB02073_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t0.sdf

Formula	C₃₃H₃₄N₄O₆
MW	582.65
InChIKey	QBUVFDKTZJNUPP-XUJUVXEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
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	2.2
logP	4.8997
PSA	160.95
MR	176.67
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.18545
PM7_Total_Energy_ev	-7026.60466
PM7_Electronic_Energy_ev	-75913.24393
PM7_Dipole_Debye	1.28995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.129
PM7_LUMO_Energy_ev	-1.771
PM7_COSMO_Area_square_ang	526.87
PM7_COSMO_Volue_cubic_ang	717.06
PM7_Electron_Affinity_ev	1.771
PM7_Ionization_Energy_ev	8.129
PM7_Energy_Gap_ev	6.358
PM7_Global_Hardness_ev	3.179
PM7_Global_Softness_ev	0.31456432840515886
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-0.79475
PM7_Electrophilicity_ev	3.8538062283737022
OPENEYE_Name	3-[2-[(~{Z})-[3-(2-carboxyethyl)-4-methyl-5-[(~{Z})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]pyrrol-2-ylidene]methyl]-4-methyl-5-[(~{Z})-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C
Canonical_SMILES	C=CC1=C(C)/C(=C/C2=N/C(=Cc3[nH]c(c(c3CCC(=O)O)C)/C=C/3NC(=O)C(=C3C=C)C)/C(=C2C)CCC(=O)O)/NC1=O
InChI	1/C33H34N4O6/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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H
InChI_3D	1S/C33H34N4O6/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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-
AuxInfo	1/1/N:17,18,28,29,26,27,21,22,31,30,33,32,23,20,19,8,10,1,7,5,6,9,2,14,3,13,12,11,4,25,24,16,15,34,35,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:17,18,28,29,26,27,21,22,31,30,33,32,23,20,19,8,10,1,7,5,6,9,2,14,3,13,12,11,4,25,24,16,15,34,35,37,36,43,41,42,40,39,38/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;;d9;s9;s5;s8;s10;s6;s7;;;s4w11;s3w12;s5d17;s6d18;w13s14;;;s1;s7;s8;s10;s2;s9;s24s30;s25s31;s11d14;s3s4;s12s16;s13s15;d15;d16;d24;d25;s24;s25;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;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;-1.5084,3.2113,0;2.6972,7.7977,0;-2.0091,4.0786,0;1.8859,7.2105,0;3.3894,2.64,0;3.2865,3.6362,0;2.4741,2.2373,0;-2.1794,2.47,0;2.1914,6.2567,0;2.3077,3.8486,0;3.5036,7.2064,0;-2.9893,3.8727,0;.0749,3.9137,0;3.5679,9.295,0;2.2648,1.2595,0;-1.9711,1.4919,0;-.514,3.1055,0;2.7004,8.7977,0;1.601,5.4496,0;2.7619,-2.4292,0;5.9827,1.1319,0;-.5888,-.8082,0;-1.6013,4.9917,0;.9358,7.5224,0;4.0316,4.3031,0;1.5883,-.8097,0;4.2538,2.1373,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;-3.0947,2.8737,0;3.196,6.2545,0;4.4551,7.5141,0;-3.7315,4.5429,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;-.1279,4.3707,0;.5721,3.8608,0;4.0002,9.0437,0;3.5695,9.795,0;2.6359,.9244,0;-2.3425,1.1572,0;-.3112,2.6484,0;2.2681,9.0491,0;1.1039,5.5034,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-2.0578,5.1956,0;-1.1447,4.7878,0;-1.3973,5.4482,0;.7799,7.0474,0;1.0918,7.9975,0;.4608,7.6784,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;-3.5273,2.623,0;3.4898,5.8499,0;4.05,-2.7307,0;7.2825,1.3778,0;
Duplicates	DB02073_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t0.sdf