CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02864_t1 (3137)

Formula C₃₃H₃₂N₄O₆

MW 580.64

InChIKey OJPCSUMCXHZABC-DXXXDIFENA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 2.5936

PSA 165.04

MR 174.706

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.79507

PM7_Total_Energy_ev -7000.58431

PM7_Electronic_Energy_ev -67933.25224

PM7_Dipole_Debye 23.57487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.723

PM7_LUMO_Energy_ev 1.334

PM7_COSMO_Area_square_ang 595.4

PM7_COSMO_Volue_cubic_ang 701.58

PM7_Electron_Affinity_ev -1.334

PM7_Ionization_Energy_ev 3.723

PM7_Energy_Gap_ev 5.057

PM7_Global_Hardness_ev 2.5285

PM7_Global_Softness_ev 0.39549139806209216

PM7_Chemical_Potential_ev -1.1945

PM7_Electronigativity_ev 1.1945

PM7_Back_Donation_Energy_ev -0.632125

PM7_Electrophilicity_ev 0.2821495451848922

OPENEYE_Name 3-[5-[[5-[(~{Z})-[(5~{Z})-5-[[4-(2-carboxylatoethyl)-3-methyl-5-oxo-pyrrol-2-yl]methylene]-3-methyl-4-vinyl-pyrrol-2-ylidene]methyl]-3-methyl-4-vinyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-2-oxo-pyrrol-3-yl]propanoate

SMILES c1(c(c([nH]c1C=c2c(c(c(=CC3=NC(=O)C(=C3C)CCC(=O)[O-])[nH]2)C=C)C)CC4=NC(=O)C(=C4C)CCC(=O)[O-])C)C=C

Canonical_SMILES C=Cc1c([nH]c(c1C)CC1=NC(=O)C(=C1C)CCC(=O)O)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2C)CCC(=O)O)/c(c1C)C=C

InChI 1/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/p-2/fC33H32N4O6/q-2

InChI_3D 1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/b25-14-,29-15-

AuxInfo 1/1/N:17,18,26,27,28,29,19,22,30,31,32,33,20,21,23,2,6,7,8,1,5,9,10,4,13,11,14,3,12,24,25,15,16,36,37,34,35,39,42,40,43,41,38/E:(38,39)(40,41)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;;d7;d8;s7;s5;s6;s8;s9;s10;;;s1d17;s4s11;s3w13;s5d18;w12s14;;;s2;s6;s7;s8;s9;s10;s24s30;s25s31;d11s15;d14s16;s3s4;s12s13;d16;d24;d25;d15;s24;s25;s17;s17;s18;s18;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.0102,4.083,0;-1.5103,3.2152,0;3.5237,2.5187,0;-5.4879,4.8274,0;4.5252,2.5177,0;-6.2992,4.2402,0;3.2163,1.5672,0;-2.9879,3.8735,0;-2.1794,2.47,0;-4.6816,4.236,0;4.8361,1.5656,0;-5.9938,3.2863,0;-.1833,-1.7223,0;-2.1918,5.8055,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.9711,1.4919,0;-1.6037,4.9967,0;-3.7301,4.5437,0;6.288,4.9451,0;-9.1496,5.1758,0;1.5883,-.8097,0;-.5157,3.1109,0;2.9357,3.3275,0;-5.4848,5.8274,0;5.1128,3.3268,0;-7.2494,4.5521,0;5.7004,4.136,0;-8.1995,4.8639,0;4.023,.9756,0;-4.9892,3.2841,0;.5008,1.5426,0;-3.0969,2.8791,0;-6.5841,2.4792,0;5.8811,5.8586,0;-9.3545,6.1546,0;5.7873,1.2569,0;7.2826,4.8408,0;-9.8948,4.5089,0;.3139,-1.7752,0;-.4777,-2.1264,0;-2.689,5.7531,0;-1.9885,6.2624,0;-1.086,-.7553,0;2.4186,.7837,0;2.1109,1.7352,0;-2.3425,1.1572,0;-1.1065,5.0491,0;-3.6255,5.0326,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.5679,2.6136,0;-.4636,3.6082,0;-.0184,3.0588,0;3.3401,3.6215,0;2.5313,3.0335,0;2.6417,3.7319,0;-5.9848,5.8289,0;-4.9848,5.8258,0;-5.4833,6.3274,0;5.5174,3.033,0;4.7083,3.6206,0;-7.4053,4.077,0;-7.0934,5.0271,0;5.2959,4.4298,0;6.105,3.8422,0;-8.0435,5.339,0;-8.3554,4.3889,0;.5,2.0426,0;-3.5305,2.6302,0;

Duplicates DB02864_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t1.sdf

Formula	C₃₃H₃₂N₄O₆
MW	580.64
InChIKey	OJPCSUMCXHZABC-DXXXDIFENA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	2.5936
PSA	165.04
MR	174.706
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.79507
PM7_Total_Energy_ev	-7000.58431
PM7_Electronic_Energy_ev	-67933.25224
PM7_Dipole_Debye	23.57487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.723
PM7_LUMO_Energy_ev	1.334
PM7_COSMO_Area_square_ang	595.4
PM7_COSMO_Volue_cubic_ang	701.58
PM7_Electron_Affinity_ev	-1.334
PM7_Ionization_Energy_ev	3.723
PM7_Energy_Gap_ev	5.057
PM7_Global_Hardness_ev	2.5285
PM7_Global_Softness_ev	0.39549139806209216
PM7_Chemical_Potential_ev	-1.1945
PM7_Electronigativity_ev	1.1945
PM7_Back_Donation_Energy_ev	-0.632125
PM7_Electrophilicity_ev	0.2821495451848922
OPENEYE_Name	3-[5-[[5-[(~{Z})-[(5~{Z})-5-[[4-(2-carboxylatoethyl)-3-methyl-5-oxo-pyrrol-2-yl]methylene]-3-methyl-4-vinyl-pyrrol-2-ylidene]methyl]-3-methyl-4-vinyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-2-oxo-pyrrol-3-yl]propanoate
SMILES	c1(c(c([nH]c1C=c2c(c(c(=CC3=NC(=O)C(=C3C)CCC(=O)[O-])[nH]2)C=C)C)CC4=NC(=O)C(=C4C)CCC(=O)[O-])C)C=C
Canonical_SMILES	C=Cc1c([nH]c(c1C)CC1=NC(=O)C(=C1C)CCC(=O)O)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2C)CCC(=O)O)/c(c1C)C=C
InChI	1/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/p-2/fC33H32N4O6/q-2
InChI_3D	1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/b25-14-,29-15-
AuxInfo	1/1/N:17,18,26,27,28,29,19,22,30,31,32,33,20,21,23,2,6,7,8,1,5,9,10,4,13,11,14,3,12,24,25,15,16,36,37,34,35,39,42,40,43,41,38/E:(38,39)(40,41)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;;d7;d8;s7;s5;s6;s8;s9;s10;;;s1d17;s4s11;s3w13;s5d18;w12s14;;;s2;s6;s7;s8;s9;s10;s24s30;s25s31;d11s15;d14s16;s3s4;s12s13;d16;d24;d25;d15;s24;s25;s17;s17;s18;s18;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.0102,4.083,0;-1.5103,3.2152,0;3.5237,2.5187,0;-5.4879,4.8274,0;4.5252,2.5177,0;-6.2992,4.2402,0;3.2163,1.5672,0;-2.9879,3.8735,0;-2.1794,2.47,0;-4.6816,4.236,0;4.8361,1.5656,0;-5.9938,3.2863,0;-.1833,-1.7223,0;-2.1918,5.8055,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.9711,1.4919,0;-1.6037,4.9967,0;-3.7301,4.5437,0;6.288,4.9451,0;-9.1496,5.1758,0;1.5883,-.8097,0;-.5157,3.1109,0;2.9357,3.3275,0;-5.4848,5.8274,0;5.1128,3.3268,0;-7.2494,4.5521,0;5.7004,4.136,0;-8.1995,4.8639,0;4.023,.9756,0;-4.9892,3.2841,0;.5008,1.5426,0;-3.0969,2.8791,0;-6.5841,2.4792,0;5.8811,5.8586,0;-9.3545,6.1546,0;5.7873,1.2569,0;7.2826,4.8408,0;-9.8948,4.5089,0;.3139,-1.7752,0;-.4777,-2.1264,0;-2.689,5.7531,0;-1.9885,6.2624,0;-1.086,-.7553,0;2.4186,.7837,0;2.1109,1.7352,0;-2.3425,1.1572,0;-1.1065,5.0491,0;-3.6255,5.0326,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.5679,2.6136,0;-.4636,3.6082,0;-.0184,3.0588,0;3.3401,3.6215,0;2.5313,3.0335,0;2.6417,3.7319,0;-5.9848,5.8289,0;-4.9848,5.8258,0;-5.4833,6.3274,0;5.5174,3.033,0;4.7083,3.6206,0;-7.4053,4.077,0;-7.0934,5.0271,0;5.2959,4.4298,0;6.105,3.8422,0;-8.0435,5.339,0;-8.3554,4.3889,0;.5,2.0426,0;-3.5305,2.6302,0;
Duplicates	DB02864_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t1.sdf