CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04363_t0 (4675)

Formula C₃₃H₃₈N₄O₆

MW 586.69

InChIKey OJKQMHYPQBCGFM-XUJUVXEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

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 1.73

logP 5.3477

PSA 160.95

MR 177.618

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.26079

PM7_Total_Energy_ev -7082.41017

PM7_Electronic_Energy_ev -77767.99168

PM7_Dipole_Debye 1.14728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 537.75

PM7_COSMO_Volue_cubic_ang 727.38

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 6.476

PM7_Global_Hardness_ev 3.238

PM7_Global_Softness_ev 0.30883261272390367

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -0.8095

PM7_Electrophilicity_ev 3.6803465101914763

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

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

Canonical_SMILES CCC1=C(C)C(=O)N/C/1=CC1=N/C(=Cc2[nH]c(c(c2C)CCC(=O)O)/C=C/2NC(=O)C(=C2CC)C)/C(=C1CCC(=O)O)C

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/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/f/h36-38,40H

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/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b25-13-,26-14-,27-15-

AuxInfo 1/1/N:26,27,22,23,24,25,29,30,28,31,32,33,17,18,19,1,5,9,10,6,7,2,8,3,11,12,13,4,14,20,21,15,16,35,34,36,37,40,42,41,43,38,39/E:(38,39)(40,41)/F:26,27,22,23,24,25,29,30,28,31,32,33,17,18,19,1,5,9,10,6,7,2,8,3,11,12,13,4,14,20,21,15,16,35,34,36,37,42,40,43,41,38,39/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;d5;d6;d7;s5;s6;s7;s8;s9;s10;s3w11;s4w12;w13s14;;;s1;s5;s9;s10;;;s2;s6s26;s7s27;s8;s20s28;s21s31;s11d14;s3s4;s12s15;s13s16;d15;d16;d20;d21;s20;s21;s17;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;s35;s36;s37;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9781,.8015,0;3.3894,2.64,0;-1.8298,-3.9564,0;-3.4788,-.0659,0;3.2865,3.6362,0;-.9156,-4.3654,0;-2.0006,.591,0;2.4741,2.2373,0;-1.7209,-2.9625,0;-2.8105,-.8118,0;2.3077,3.8486,0;-.2423,-3.624,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.0197,-1.7897,0;2.7619,-2.4292,0;-6.4628,-.3759,0;-.5888,-.8082,0;-3.3836,1.7155,0;4.0316,4.3031,0;-.7107,-5.3442,0;5.1183,1.6346,0;-3.1947,-3.5861,0;1.5883,-.8097,0;4.2538,2.1373,0;-2.6974,-4.4537,0;-4.4735,-.1692,0;2.1751,-1.6195,0;-5.4681,-.2725,0;-1.8926,-.4036,0;.5008,1.5426,0;1.8035,2.9797,0;-.7427,-2.7529,0;1.9039,4.7634,0;.7519,-3.7317,0;2.3541,-3.3422,0;-6.8706,-1.2889,0;3.7566,-2.3258,0;-7.0496,.4339,0;-1.3618,1.7495,0;2.6359,.9244,0;-3.4955,-1.9435,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.8407,1.5128,0;-2.9266,1.9183,0;-3.5864,2.1726,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-.2213,-5.2417,0;-1.2001,-5.4467,0;-.6082,-5.8336,0;4.8669,1.2024,0;5.3696,2.0668,0;5.5505,1.3832,0;-3.6285,-3.8348,0;-2.7609,-3.3375,0;-3.4433,-3.1524,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;-3.1312,-4.7024,0;-2.4487,-4.8875,0;-4.5251,.3281,0;-4.4218,-.6665,0;1.7703,-1.9129,0;2.58,-1.326,0;-5.4165,-.7699,0;-5.5198,.2248,0;.5,2.0426,0;1.3062,2.9276,0;-.5392,-2.2961,0;4.05,-2.7307,0;-7.5469,.3822,0;

Duplicates DB04363_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t0.sdf

Formula	C₃₃H₃₈N₄O₆
MW	586.69
InChIKey	OJKQMHYPQBCGFM-XUJUVXEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
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	1.73
logP	5.3477
PSA	160.95
MR	177.618
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.26079
PM7_Total_Energy_ev	-7082.41017
PM7_Electronic_Energy_ev	-77767.99168
PM7_Dipole_Debye	1.14728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	537.75
PM7_COSMO_Volue_cubic_ang	727.38
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	6.476
PM7_Global_Hardness_ev	3.238
PM7_Global_Softness_ev	0.30883261272390367
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-0.8095
PM7_Electrophilicity_ev	3.6803465101914763
OPENEYE_Name	3-[5-[(~{Z})-[4-(2-carboxyethyl)-5-[(~{Z})-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-3-methyl-pyrrol-2-ylidene]methyl]-2-[(~{Z})-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=N2)C=C3C(=C(C(=O)N3)C)CC)CCC(=O)O)C)C=C4C(=C(C(=O)N4)C)CC)CCC(=O)O)C
Canonical_SMILES	CCC1=C(C)C(=O)N/C/1=CC1=N/C(=Cc2[nH]c(c(c2C)CCC(=O)O)/C=C/2NC(=O)C(=C2CC)C)/C(=C1CCC(=O)O)C
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/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/f/h36-38,40H
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/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b25-13-,26-14-,27-15-
AuxInfo	1/1/N:26,27,22,23,24,25,29,30,28,31,32,33,17,18,19,1,5,9,10,6,7,2,8,3,11,12,13,4,14,20,21,15,16,35,34,36,37,40,42,41,43,38,39/E:(38,39)(40,41)/F:26,27,22,23,24,25,29,30,28,31,32,33,17,18,19,1,5,9,10,6,7,2,8,3,11,12,13,4,14,20,21,15,16,35,34,36,37,42,40,43,41,38,39/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;d5;d6;d7;s5;s6;s7;s8;s9;s10;s3w11;s4w12;w13s14;;;s1;s5;s9;s10;;;s2;s6s26;s7s27;s8;s20s28;s21s31;s11d14;s3s4;s12s15;s13s16;d15;d16;d20;d21;s20;s21;s17;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;s35;s36;s37;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9781,.8015,0;3.3894,2.64,0;-1.8298,-3.9564,0;-3.4788,-.0659,0;3.2865,3.6362,0;-.9156,-4.3654,0;-2.0006,.591,0;2.4741,2.2373,0;-1.7209,-2.9625,0;-2.8105,-.8118,0;2.3077,3.8486,0;-.2423,-3.624,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.0197,-1.7897,0;2.7619,-2.4292,0;-6.4628,-.3759,0;-.5888,-.8082,0;-3.3836,1.7155,0;4.0316,4.3031,0;-.7107,-5.3442,0;5.1183,1.6346,0;-3.1947,-3.5861,0;1.5883,-.8097,0;4.2538,2.1373,0;-2.6974,-4.4537,0;-4.4735,-.1692,0;2.1751,-1.6195,0;-5.4681,-.2725,0;-1.8926,-.4036,0;.5008,1.5426,0;1.8035,2.9797,0;-.7427,-2.7529,0;1.9039,4.7634,0;.7519,-3.7317,0;2.3541,-3.3422,0;-6.8706,-1.2889,0;3.7566,-2.3258,0;-7.0496,.4339,0;-1.3618,1.7495,0;2.6359,.9244,0;-3.4955,-1.9435,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.8407,1.5128,0;-2.9266,1.9183,0;-3.5864,2.1726,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-.2213,-5.2417,0;-1.2001,-5.4467,0;-.6082,-5.8336,0;4.8669,1.2024,0;5.3696,2.0668,0;5.5505,1.3832,0;-3.6285,-3.8348,0;-2.7609,-3.3375,0;-3.4433,-3.1524,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;-3.1312,-4.7024,0;-2.4487,-4.8875,0;-4.5251,.3281,0;-4.4218,-.6665,0;1.7703,-1.9129,0;2.58,-1.326,0;-5.4165,-.7699,0;-5.5198,.2248,0;.5,2.0426,0;1.3062,2.9276,0;-.5392,-2.2961,0;4.05,-2.7307,0;-7.5469,.3822,0;
Duplicates	DB04363_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04363_t0.sdf