CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02073_t1 (2331)

Formula C₃₃H₃₂N₄O₆

MW 580.64

InChIKey UXHPDPHNESFHHP-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 1.9844

PSA 165.04

MR 173.122

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.80638

PM7_Total_Energy_ev -6999.60156

PM7_Electronic_Energy_ev -72495.65808

PM7_Dipole_Debye 39.83079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.116

PM7_LUMO_Energy_ev 1.473

PM7_COSMO_Area_square_ang 551.68

PM7_COSMO_Volue_cubic_ang 718.66

PM7_Electron_Affinity_ev -1.473

PM7_Ionization_Energy_ev 3.116

PM7_Energy_Gap_ev 4.589

PM7_Global_Hardness_ev 2.2945

PM7_Global_Softness_ev 0.4358247984310307

PM7_Chemical_Potential_ev -0.8215

PM7_Electronigativity_ev 0.8215

PM7_Back_Donation_Energy_ev -0.573625

PM7_Electrophilicity_ev 0.14706085203748093

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

SMILES c1(c(c(=Cc2c(c(c([nH]2)CC3=NC(=O)C(=C3C)C=C)C)CCC(=O)[O-])[nH]c1=CC4=NC(=O)C(=C4C=C)C)CCC(=O)[O-])C

Canonical_SMILES C=CC1=C(C)C(=NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2C=C)C)/c(c1CCC(=O)O)C

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/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/p-2/fC33H32N4O6/q-2

InChI_3D 1S/C33H34N4O6/c1-7-20-19(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/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/b25-14-,29-15-

AuxInfo 1/1/N:17,18,28,29,26,27,21,22,31,30,33,32,23,20,19,8,10,1,7,5,6,9,2,14,3,13,12,11,4,25,24,16,15,34,35,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;s9;d9;s5;s8;d10;s6;s7;;;w4s11;w3s12;s5d17;s6d18;s13s14;;;s1;s7;s8;s10;s2;s9;s24s30;s25s31;s11s14;s3s4;d12s16;d13s15;d15;d16;d24;d25;s24;s25;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;1.3361,7.2919,0;-2.9904,3.8696,0;2.0028,6.5445,0;3.3894,2.64,0;3.2865,3.6362,0;2.4741,2.2373,0;-2.1794,2.47,0;1.5001,5.6783,0;2.3077,3.8486,0;.4218,6.887,0;-2.0114,4.081,0;-3.9571,1.3717,0;2.4993,8.5752,0;2.2648,1.2595,0;-1.9711,1.4919,0;-3.9592,2.3717,0;1.5472,8.2693,0;1.9039,4.7634,0;2.7619,-2.4292,0;5.9827,1.1319,0;-.5888,-.8082,0;-3.7349,4.5372,0;2.9976,6.6457,0;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;-1.508,3.2116,0;.5183,5.8913,0;-.4417,7.3914,0;-1.6067,4.9955,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;-3.5235,1.1226,0;-4.3896,1.1207,0;2.8698,8.2394,0;2.6049,9.0639,0;2.6359,.9244,0;-2.3425,1.1572,0;-4.3928,2.6207,0;1.1768,8.6051,0;1.4465,4.5615,0;2.3613,4.9653,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;3.0482,6.1482,0;2.9471,7.1431,0;3.4951,6.6963,0;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;1.3062,2.9276,0;.5,2.0426,0;

Duplicates DB02073_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t1.sdf

Formula	C₃₃H₃₂N₄O₆
MW	580.64
InChIKey	UXHPDPHNESFHHP-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	1.9844
PSA	165.04
MR	173.122
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.80638
PM7_Total_Energy_ev	-6999.60156
PM7_Electronic_Energy_ev	-72495.65808
PM7_Dipole_Debye	39.83079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.116
PM7_LUMO_Energy_ev	1.473
PM7_COSMO_Area_square_ang	551.68
PM7_COSMO_Volue_cubic_ang	718.66
PM7_Electron_Affinity_ev	-1.473
PM7_Ionization_Energy_ev	3.116
PM7_Energy_Gap_ev	4.589
PM7_Global_Hardness_ev	2.2945
PM7_Global_Softness_ev	0.4358247984310307
PM7_Chemical_Potential_ev	-0.8215
PM7_Electronigativity_ev	0.8215
PM7_Back_Donation_Energy_ev	-0.573625
PM7_Electrophilicity_ev	0.14706085203748093
OPENEYE_Name	3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-pyrrol-2-yl)methylene]pyrrol-2-ylidene]methyl]-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methyl]-1~{H}-pyrrol-3-yl]propanoate
SMILES	c1(c(c(=Cc2c(c(c([nH]2)CC3=NC(=O)C(=C3C)C=C)C)CCC(=O)[O-])[nH]c1=CC4=NC(=O)C(=C4C=C)C)CCC(=O)[O-])C
Canonical_SMILES	C=CC1=C(C)C(=NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2C=C)C)/c(c1CCC(=O)O)C
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/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/p-2/fC33H32N4O6/q-2
InChI_3D	1S/C33H34N4O6/c1-7-20-19(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/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/b25-14-,29-15-
AuxInfo	1/1/N:17,18,28,29,26,27,21,22,31,30,33,32,23,20,19,8,10,1,7,5,6,9,2,14,3,13,12,11,4,25,24,16,15,34,35,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;s9;d9;s5;s8;d10;s6;s7;;;w4s11;w3s12;s5d17;s6d18;s13s14;;;s1;s7;s8;s10;s2;s9;s24s30;s25s31;s11s14;s3s4;d12s16;d13s15;d15;d16;d24;d25;s24;s25;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;1.3361,7.2919,0;-2.9904,3.8696,0;2.0028,6.5445,0;3.3894,2.64,0;3.2865,3.6362,0;2.4741,2.2373,0;-2.1794,2.47,0;1.5001,5.6783,0;2.3077,3.8486,0;.4218,6.887,0;-2.0114,4.081,0;-3.9571,1.3717,0;2.4993,8.5752,0;2.2648,1.2595,0;-1.9711,1.4919,0;-3.9592,2.3717,0;1.5472,8.2693,0;1.9039,4.7634,0;2.7619,-2.4292,0;5.9827,1.1319,0;-.5888,-.8082,0;-3.7349,4.5372,0;2.9976,6.6457,0;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;-1.508,3.2116,0;.5183,5.8913,0;-.4417,7.3914,0;-1.6067,4.9955,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;-3.5235,1.1226,0;-4.3896,1.1207,0;2.8698,8.2394,0;2.6049,9.0639,0;2.6359,.9244,0;-2.3425,1.1572,0;-4.3928,2.6207,0;1.1768,8.6051,0;1.4465,4.5615,0;2.3613,4.9653,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;3.0482,6.1482,0;2.9471,7.1431,0;3.4951,6.6963,0;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;1.3062,2.9276,0;.5,2.0426,0;
Duplicates	DB02073_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02073_t1.sdf