CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03104_t0 (3384)

Formula C₃₃H₃₃N₃O₆

MW 567.64

InChIKey NKMPOVPTYDXGEC-QWZGGXJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.08

logP 4.6874

PSA 132.88

MR 162.359

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.45852

PM7_Total_Energy_ev -6829.64854

PM7_Electronic_Energy_ev -65578.10782

PM7_Dipole_Debye 2.38306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 574.62

PM7_COSMO_Volue_cubic_ang 685.56

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 3.1093155577299414

OPENEYE_Name 2-[4-[(~{Z})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formyl-phenyl]acetic acid

SMILES c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(=Cc4ccc(c(c4)C=O)CC(=O)O)NC(=O)C

Canonical_SMILES O=Cc1cc(ccc1CC(=O)O)/C=C(/C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C

InChI 1/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/f/h34-35,39H

InChI_3D 1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1

AuxInfo 1/1/N:31,1,2,3,26,27,4,5,28,9,10,8,6,7,11,29,12,20,32,33,21,24,17,15,13,14,18,16,30,22,25,23,19,35,36,34,38,40,41,42,39,37/E:(3,4)(7,8)(10,11)(13,14)(39,40)/F:31,1,2,3,26,27,4,5,28,9,10,8,6,7,11,29,12,20,32,33,21,24,17,15,13,14,18,16,30,22,25,23,19,35,36,34,38,40,42,41,39,37/E:(3,4)(7,8)(10,11)(13,14)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7s13;s8d12;s12;s9d10;s11d16;;s15;s16;w20;s22;;;;s26;s26;s27;s19s28;s24;s18s25;s17;s19s29s33;s22s24;s23s30;d19;d21;d23;d24;d25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s33;s33;s35;s36;s42;/rC:-.4018,9.2215,0;.4598,8.7139,0;-1.275,8.7342,0;.4481,7.7088,0;-1.2868,7.7291,0;.4246,5.7037,0;-1.3103,5.724,0;-4.2661,-3.8168,0;.4128,4.6986,0;-1.3221,4.7189,0;-4.9008,-4.5963,0;-5.6115,-2.7213,0;-.4253,7.2113,0;-.437,6.2113,0;-4.6247,-2.8833,0;-6.2462,-3.5008,0;-.4606,4.2011,0;-5.8941,-4.4422,0;-1.3907,1.7794,0;-3.5197,-1.5262,0;-7.233,-3.3388,0;-2.5325,-1.6853,0;-1.9011,-.9099,0;-1.1894,-2.779,0;-7.1569,-5.9931,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.8335,-3.7135,0;-6.5255,-5.2177,0;-.4723,3.2011,0;-.484,2.2012,0;-2.1766,-2.6199,0;-2.2569,.0247,0;-2.1649,2.4123,0;-7.5861,-2.4032,0;-.9138,-1.069,0;-.5579,-2.0035,0;-8.1442,-5.834,0;-6.8011,-6.9277,0;-.3959,9.7215,0;.8954,8.9594,0;-1.7047,8.9899,0;.8789,7.455,0;-1.7234,7.4855,0;.8601,5.9492,0;-1.74,5.9797,0;-3.7724,-3.8956,0;.8436,4.4448,0;-1.7587,4.4753,0;-4.7215,-5.063,0;-5.7888,-2.2538,0;-3.6977,-1.059,0;-7.5499,-3.7256,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-1.3008,-3.8914,0;-.3662,-3.5356,0;-.6556,-4.1808,0;-6.1378,-5.5334,0;-6.9132,-4.902,0;.0277,3.1953,0;-.9723,3.207,0;-2.4923,-3.0076,0;-2.7505,.1042,0;-7.1168,-7.3154,0;

Duplicates DB03104_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t0.sdf

Formula	C₃₃H₃₃N₃O₆
MW	567.64
InChIKey	NKMPOVPTYDXGEC-QWZGGXJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.08
logP	4.6874
PSA	132.88
MR	162.359
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.45852
PM7_Total_Energy_ev	-6829.64854
PM7_Electronic_Energy_ev	-65578.10782
PM7_Dipole_Debye	2.38306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	574.62
PM7_COSMO_Volue_cubic_ang	685.56
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	3.1093155577299414
OPENEYE_Name	2-[4-[(~{Z})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formyl-phenyl]acetic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(=Cc4ccc(c(c4)C=O)CC(=O)O)NC(=O)C
Canonical_SMILES	O=Cc1cc(ccc1CC(=O)O)/C=C(/C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C
InChI	1/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/f/h34-35,39H
InChI_3D	1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1
AuxInfo	1/1/N:31,1,2,3,26,27,4,5,28,9,10,8,6,7,11,29,12,20,32,33,21,24,17,15,13,14,18,16,30,22,25,23,19,35,36,34,38,40,41,42,39,37/E:(3,4)(7,8)(10,11)(13,14)(39,40)/F:31,1,2,3,26,27,4,5,28,9,10,8,6,7,11,29,12,20,32,33,21,24,17,15,13,14,18,16,30,22,25,23,19,35,36,34,38,40,42,41,39,37/E:(3,4)(7,8)(10,11)(13,14)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7s13;s8d12;s12;s9d10;s11d16;;s15;s16;w20;s22;;;;s26;s26;s27;s19s28;s24;s18s25;s17;s19s29s33;s22s24;s23s30;d19;d21;d23;d24;d25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s33;s33;s35;s36;s42;/rC:-.4018,9.2215,0;.4598,8.7139,0;-1.275,8.7342,0;.4481,7.7088,0;-1.2868,7.7291,0;.4246,5.7037,0;-1.3103,5.724,0;-4.2661,-3.8168,0;.4128,4.6986,0;-1.3221,4.7189,0;-4.9008,-4.5963,0;-5.6115,-2.7213,0;-.4253,7.2113,0;-.437,6.2113,0;-4.6247,-2.8833,0;-6.2462,-3.5008,0;-.4606,4.2011,0;-5.8941,-4.4422,0;-1.3907,1.7794,0;-3.5197,-1.5262,0;-7.233,-3.3388,0;-2.5325,-1.6853,0;-1.9011,-.9099,0;-1.1894,-2.779,0;-7.1569,-5.9931,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.8335,-3.7135,0;-6.5255,-5.2177,0;-.4723,3.2011,0;-.484,2.2012,0;-2.1766,-2.6199,0;-2.2569,.0247,0;-2.1649,2.4123,0;-7.5861,-2.4032,0;-.9138,-1.069,0;-.5579,-2.0035,0;-8.1442,-5.834,0;-6.8011,-6.9277,0;-.3959,9.7215,0;.8954,8.9594,0;-1.7047,8.9899,0;.8789,7.455,0;-1.7234,7.4855,0;.8601,5.9492,0;-1.74,5.9797,0;-3.7724,-3.8956,0;.8436,4.4448,0;-1.7587,4.4753,0;-4.7215,-5.063,0;-5.7888,-2.2538,0;-3.6977,-1.059,0;-7.5499,-3.7256,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-1.3008,-3.8914,0;-.3662,-3.5356,0;-.6556,-4.1808,0;-6.1378,-5.5334,0;-6.9132,-4.902,0;.0277,3.1953,0;-.9723,3.207,0;-2.4923,-3.0076,0;-2.7505,.1042,0;-7.1168,-7.3154,0;
Duplicates	DB03104_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t0.sdf