CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02864_t0 (3136)

Formula C₃₃H₃₄N₄O₆

MW 582.65

InChIKey ISQGGWQAVOHBFX-ZITXQDFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 3.3809

PSA 168.2

MR 176.396

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.59862

PM7_Total_Energy_ev -7025.36329

PM7_Electronic_Energy_ev -74835.14876

PM7_Dipole_Debye 5.29256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.966

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 548.08

PM7_COSMO_Volue_cubic_ang 720.41

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 7.966

PM7_Energy_Gap_ev 6.119

PM7_Global_Hardness_ev 3.0595

PM7_Global_Softness_ev 0.32685079261317207

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -0.764875

PM7_Electrophilicity_ev 3.934260867788854

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

SMILES c1(c(c([nH]c1C=c2c(c(c(=CC3=NC(=O)C(=C3C)CCC(=O)O)[nH]2)C=C)C)C=C4C(=C(C(=N4)O)CCC(=O)O)C)C)C=C

Canonical_SMILES C=Cc1c([nH]c(c1C)/C=C/1N=C(C(=C1C)CCC(=O)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/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/f/h38,40,42H

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/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-14-,26-13-,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:17,18,26,27,28,29,19,22,30,31,32,33,20,21,23,2,6,7,8,1,5,9,10,4,13,11,14,3,12,24,25,15,16,36,37,34,35,42,39,43,40,41,38/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;;d7;d8;s7;s5;s6;s8;s9;s10;;;s1d17;s4w11;s3w13;s5d18;w12s14;;;s2;s6;s7;s8;s9;s10;s24s30;s25s31;s11d15;d14s16;s3s4;s12s13;d16;d24;d25;s15;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;s36;s37;s41;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.0102,4.083,0;-1.5103,3.2152,0;3.3894,2.64,0;-5.4879,4.8274,0;3.2865,3.6362,0;-6.2992,4.2402,0;2.4741,2.2373,0;-2.9879,3.8735,0;-2.1794,2.47,0;-4.6816,4.236,0;2.3077,3.8486,0;-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;5.522,5.6368,0;-9.1496,5.1758,0;1.5883,-.8097,0;-.5157,3.1109,0;4.2538,2.1373,0;-5.4848,5.8274,0;4.0316,4.3031,0;-7.2494,4.5521,0;4.7768,4.97,0;-8.1995,4.8639,0;1.8035,2.9797,0;-4.9892,3.2841,0;.5008,1.5426,0;-3.0969,2.8791,0;-6.5841,2.4792,0;6.4721,5.325,0;-9.3545,6.1546,0;1.9039,4.7634,0;5.317,6.6156,0;-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;2.6359,.9244,0;-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;4.5052,2.5695,0;4.0025,1.7051,0;4.686,1.8859,0;-5.9848,5.8289,0;-4.9848,5.8258,0;-5.4833,6.3274,0;3.6982,4.6757,0;4.3651,3.9305,0;-7.4053,4.077,0;-7.0934,5.0271,0;5.1102,4.5974,0;4.4434,5.3425,0;-8.0435,5.339,0;-8.3554,4.3889,0;.5,2.0426,0;-3.5305,2.6302,0;1.4068,4.8173,0;5.6896,6.9491,0;-10.3698,4.6649,0;

Duplicates DB02864_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t0.sdf

Formula	C₃₃H₃₄N₄O₆
MW	582.65
InChIKey	ISQGGWQAVOHBFX-ZITXQDFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	3.3809
PSA	168.2
MR	176.396
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.59862
PM7_Total_Energy_ev	-7025.36329
PM7_Electronic_Energy_ev	-74835.14876
PM7_Dipole_Debye	5.29256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.966
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	548.08
PM7_COSMO_Volue_cubic_ang	720.41
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	7.966
PM7_Energy_Gap_ev	6.119
PM7_Global_Hardness_ev	3.0595
PM7_Global_Softness_ev	0.32685079261317207
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-0.764875
PM7_Electrophilicity_ev	3.934260867788854
OPENEYE_Name	3-[5-[(~{Z})-[(5~{Z})-5-[[5-[(~{Z})-[4-(2-carboxyethyl)-5-hydroxy-3-methyl-pyrrol-2-ylidene]methyl]-4-methyl-3-vinyl-1~{H}-pyrrol-2-yl]methylene]-4-methyl-3-vinyl-pyrrol-2-ylidene]methyl]-4-methyl-2-oxo-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=c2c(c(c(=CC3=NC(=O)C(=C3C)CCC(=O)O)[nH]2)C=C)C)C=C4C(=C(C(=N4)O)CCC(=O)O)C)C)C=C
Canonical_SMILES	C=Cc1c([nH]c(c1C)/C=C/1N=C(C(=C1C)CCC(=O)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/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/f/h38,40,42H
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/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-14-,26-13-,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:17,18,26,27,28,29,19,22,30,31,32,33,20,21,23,2,6,7,8,1,5,9,10,4,13,11,14,3,12,24,25,15,16,36,37,34,35,42,39,43,40,41,38/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;;d7;d8;s7;s5;s6;s8;s9;s10;;;s1d17;s4w11;s3w13;s5d18;w12s14;;;s2;s6;s7;s8;s9;s10;s24s30;s25s31;s11d15;d14s16;s3s4;s12s13;d16;d24;d25;s15;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;s36;s37;s41;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.0102,4.083,0;-1.5103,3.2152,0;3.3894,2.64,0;-5.4879,4.8274,0;3.2865,3.6362,0;-6.2992,4.2402,0;2.4741,2.2373,0;-2.9879,3.8735,0;-2.1794,2.47,0;-4.6816,4.236,0;2.3077,3.8486,0;-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;5.522,5.6368,0;-9.1496,5.1758,0;1.5883,-.8097,0;-.5157,3.1109,0;4.2538,2.1373,0;-5.4848,5.8274,0;4.0316,4.3031,0;-7.2494,4.5521,0;4.7768,4.97,0;-8.1995,4.8639,0;1.8035,2.9797,0;-4.9892,3.2841,0;.5008,1.5426,0;-3.0969,2.8791,0;-6.5841,2.4792,0;6.4721,5.325,0;-9.3545,6.1546,0;1.9039,4.7634,0;5.317,6.6156,0;-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;2.6359,.9244,0;-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;4.5052,2.5695,0;4.0025,1.7051,0;4.686,1.8859,0;-5.9848,5.8289,0;-4.9848,5.8258,0;-5.4833,6.3274,0;3.6982,4.6757,0;4.3651,3.9305,0;-7.4053,4.077,0;-7.0934,5.0271,0;5.1102,4.5974,0;4.4434,5.3425,0;-8.0435,5.339,0;-8.3554,4.3889,0;.5,2.0426,0;-3.5305,2.6302,0;1.4068,4.8173,0;5.6896,6.9491,0;-10.3698,4.6649,0;
Duplicates	DB02864_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02864_t0.sdf