CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04363_t1 (4676)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey OYICPAHXNNXTJO-PYZHBALCNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

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 3.46

logP 2.4324

PSA 165.04

MR 174.07

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.18643

PM7_Total_Energy_ev -7055.89404

PM7_Electronic_Energy_ev -75307.04173

PM7_Dipole_Debye 11.731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.431

PM7_LUMO_Energy_ev 2.252

PM7_COSMO_Area_square_ang 546.84

PM7_COSMO_Volue_cubic_ang 724.81

PM7_Electron_Affinity_ev -2.252

PM7_Ionization_Energy_ev 3.431

PM7_Energy_Gap_ev 5.683

PM7_Global_Hardness_ev 2.8415

PM7_Global_Softness_ev 0.35192679922576103

PM7_Chemical_Potential_ev -0.5895

PM7_Electronigativity_ev 0.5895

PM7_Back_Donation_Energy_ev -0.710375

PM7_Electrophilicity_ev 0.06114908499032201

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

SMILES c1(c(c([nH]c1C=c2c(c(c(=CC3=NC(=O)C(=C3CC)C)[nH]2)CCC(=O)[O-])C)CC4=NC(=O)C(=C4CC)C)CCC(=O)[O-])C

Canonical_SMILES CCC1=C(C)C(=O)N=C1Cc1[nH]c(c(c1CCC(=O)O)C)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2CC)C)/c(c1C)CCC(=O)O

InChI 1/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-14,34-35H,7-12,15H2,1-6H3,(H,38,39)(H,40,41)/p-2/fC33H36N4O6/q-2

InChI_3D 1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-14,34-35H,7-12,15H2,1-6H3,(H,38,39)(H,40,41)/b24-13-,28-14-

AuxInfo 1/1/N:27,26,23,22,25,24,30,29,31,28,33,32,17,19,18,5,1,10,9,7,6,8,2,11,3,13,12,14,4,21,20,16,15,34,35,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;d5;d6;d7;s5;s6;s7;s8;s9;s10;s3w11;s4s12;s13w14;;;s1;s5;s9;s10;;;s2;s6s26;s7s27;s8;s20s28;s21s31;s11s14;s3s4;d12s15;d13s16;d15;d16;d20;d21;s20;s21;s17;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.3809,2.642,0;3.5237,2.5187,0;-1.6153,7.1282,0;-2.277,3.6381,0;4.5252,2.5177,0;-2.4266,7.7154,0;-1.466,2.2385,0;3.2163,1.5672,0;-1.9251,6.1775,0;-1.298,3.8496,0;4.8361,1.5656,0;-3.2372,7.1272,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.8933,4.764,0;2.7619,-2.4292,0;-4.992,4.7296,0;-.5888,-.8082,0;-3.2458,2.1402,0;5.1128,3.3268,0;-2.4272,8.7154,0;2.3476,4.1363,0;.2865,7.7472,0;1.5883,-.8097,0;2.9357,3.3275,0;-.6644,7.4377,0;-3.5799,4.8065,0;2.1751,-1.6195,0;-4.3244,5.4741,0;-.7947,2.9802,0;.5008,1.5426,0;4.023,.9756,0;-2.9255,6.1722,0;5.7873,1.2569,0;-4.1884,7.4358,0;2.3541,-3.3422,0;-4.6811,3.7792,0;3.7566,-2.3258,0;-5.9706,4.9355,0;-1.6291,.9257,0;2.1109,1.7352,0;2.4186,.7837,0;-.3962,4.8174,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.4968,2.5727,0;-3.6783,1.8893,0;-2.9949,1.7077,0;5.5174,3.033,0;4.7083,3.6206,0;5.4066,3.7314,0;-2.9272,8.7151,0;-1.9272,8.7157,0;-2.4275,9.2154,0;1.9432,3.8423,0;2.752,4.4303,0;2.0536,4.5407,0;.1317,8.2227,0;.4412,7.2718,0;.7619,7.902,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.5313,3.0335,0;3.3401,3.6215,0;-.8192,7.9132,0;-.5097,6.9623,0;-3.2461,5.1787,0;-3.9137,4.4342,0;1.7703,-1.9129,0;2.58,-1.326,0;-3.9906,5.8464,0;-4.6966,5.8079,0;-.2974,2.9275,0;.5,2.0426,0;

Duplicates DB04363_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t1.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	OYICPAHXNNXTJO-PYZHBALCNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
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	3.46
logP	2.4324
PSA	165.04
MR	174.07
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.18643
PM7_Total_Energy_ev	-7055.89404
PM7_Electronic_Energy_ev	-75307.04173
PM7_Dipole_Debye	11.731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.431
PM7_LUMO_Energy_ev	2.252
PM7_COSMO_Area_square_ang	546.84
PM7_COSMO_Volue_cubic_ang	724.81
PM7_Electron_Affinity_ev	-2.252
PM7_Ionization_Energy_ev	3.431
PM7_Energy_Gap_ev	5.683
PM7_Global_Hardness_ev	2.8415
PM7_Global_Softness_ev	0.35192679922576103
PM7_Chemical_Potential_ev	-0.5895
PM7_Electronigativity_ev	0.5895
PM7_Back_Donation_Energy_ev	-0.710375
PM7_Electrophilicity_ev	0.06114908499032201
OPENEYE_Name	3-[(2~{Z},5~{Z})-5-[[4-(2-carboxylatoethyl)-5-[(3-ethyl-4-methyl-5-oxo-pyrrol-2-yl)methyl]-3-methyl-1~{H}-pyrrol-2-yl]methylene]-2-[(3-ethyl-4-methyl-5-oxo-pyrrol-2-yl)methylene]-4-methyl-pyrrol-3-yl]propanoate
SMILES	c1(c(c([nH]c1C=c2c(c(c(=CC3=NC(=O)C(=C3CC)C)[nH]2)CCC(=O)[O-])C)CC4=NC(=O)C(=C4CC)C)CCC(=O)[O-])C
Canonical_SMILES	CCC1=C(C)C(=O)N=C1Cc1[nH]c(c(c1CCC(=O)O)C)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2CC)C)/c(c1C)CCC(=O)O
InChI	1/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-14,34-35H,7-12,15H2,1-6H3,(H,38,39)(H,40,41)/p-2/fC33H36N4O6/q-2
InChI_3D	1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-14,34-35H,7-12,15H2,1-6H3,(H,38,39)(H,40,41)/b24-13-,28-14-
AuxInfo	1/1/N:27,26,23,22,25,24,30,29,31,28,33,32,17,19,18,5,1,10,9,7,6,8,2,11,3,13,12,14,4,21,20,16,15,34,35,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;d5;d6;d7;s5;s6;s7;s8;s9;s10;s3w11;s4s12;s13w14;;;s1;s5;s9;s10;;;s2;s6s26;s7s27;s8;s20s28;s21s31;s11s14;s3s4;d12s15;d13s16;d15;d16;d20;d21;s20;s21;s17;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.3809,2.642,0;3.5237,2.5187,0;-1.6153,7.1282,0;-2.277,3.6381,0;4.5252,2.5177,0;-2.4266,7.7154,0;-1.466,2.2385,0;3.2163,1.5672,0;-1.9251,6.1775,0;-1.298,3.8496,0;4.8361,1.5656,0;-3.2372,7.1272,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.8933,4.764,0;2.7619,-2.4292,0;-4.992,4.7296,0;-.5888,-.8082,0;-3.2458,2.1402,0;5.1128,3.3268,0;-2.4272,8.7154,0;2.3476,4.1363,0;.2865,7.7472,0;1.5883,-.8097,0;2.9357,3.3275,0;-.6644,7.4377,0;-3.5799,4.8065,0;2.1751,-1.6195,0;-4.3244,5.4741,0;-.7947,2.9802,0;.5008,1.5426,0;4.023,.9756,0;-2.9255,6.1722,0;5.7873,1.2569,0;-4.1884,7.4358,0;2.3541,-3.3422,0;-4.6811,3.7792,0;3.7566,-2.3258,0;-5.9706,4.9355,0;-1.6291,.9257,0;2.1109,1.7352,0;2.4186,.7837,0;-.3962,4.8174,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.4968,2.5727,0;-3.6783,1.8893,0;-2.9949,1.7077,0;5.5174,3.033,0;4.7083,3.6206,0;5.4066,3.7314,0;-2.9272,8.7151,0;-1.9272,8.7157,0;-2.4275,9.2154,0;1.9432,3.8423,0;2.752,4.4303,0;2.0536,4.5407,0;.1317,8.2227,0;.4412,7.2718,0;.7619,7.902,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.5313,3.0335,0;3.3401,3.6215,0;-.8192,7.9132,0;-.5097,6.9623,0;-3.2461,5.1787,0;-3.9137,4.4342,0;1.7703,-1.9129,0;2.58,-1.326,0;-3.9906,5.8464,0;-4.6966,5.8079,0;-.2974,2.9275,0;.5,2.0426,0;
Duplicates	DB04363_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t1.sdf