CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03712 (4001)

Formula C₃₃H₃₅N₃O₇

MW 585.66

InChIKey CEKLBQMULVLLTD-OYKANTRHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.75

logP 4.1433

PSA 153.11

MR 163.613

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.29595

PM7_Total_Energy_ev -7153.41614

PM7_Electronic_Energy_ev -76617.78882

PM7_Dipole_Debye 4.31605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 526.7

PM7_COSMO_Volue_cubic_ang 714.57

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.8128315146094214

OPENEYE_Name 5-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-(carboxymethyl)benzoic acid

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

Canonical_SMILES CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(c(c1)C(=O)O)CC(=O)O

InChI 1/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/f/h34-35,38,42H

InChI_3D 1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1

AuxInfo 1/1/N:29,1,2,3,24,25,4,5,26,8,9,10,6,7,11,27,12,31,30,32,21,16,17,13,14,18,15,28,33,23,22,19,20,36,35,34,39,41,43,40,37,38,42/E:(3,4)(7,8)(10,11)(13,14)(38,39)(42,43)/F:29,1,2,3,24,25,4,5,26,8,9,10,6,7,11,27,12,31,30,32,21,16,17,13,14,18,15,28,33,23,22,19,20,36,35,34,39,43,41,40,37,42,38/E:(3,4)(7,8)(10,11)(13,14)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s12;s8d9;s10d12;s11d15;;s15;;;;;s24;s24;s25;s19s26;s21;s18s23;s17;s16;s22s31;s19s27s32;s22s28;s21s33;d19;d20;d21;d22;d23;s20;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s36;s42;s43;/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;.4128,4.6986,0;-1.3221,4.7189,0;-5.7381,1.0764,0;-6.5176,1.7111,0;-6.8336,-.269,0;-.4253,7.2113,0;-.437,6.2113,0;-7.6131,.3657,0;-.4606,4.2011,0;-5.9,.0895,0;-7.459,1.3589,0;-1.3907,1.7794,0;-8.5465,.0071,0;-3.7328,-2.792,0;-3.7177,-.3978,0;-9.0099,2.6218,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-2.9574,-3.4234,0;-8.2344,1.9903,0;-5.1246,-.5419,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.5737,-1.8047,0;-2.1649,2.4123,0;-8.7027,-.9807,0;-4.6673,-3.1478,0;-4.0736,.5367,0;-9.9444,2.2659,0;-9.3239,.6362,0;-8.8508,3.609,0;-.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;.8436,4.4448,0;-1.7587,4.4753,0;-5.2705,1.2536,0;-6.4366,2.2045,0;-6.9124,-.7628,0;.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;-2.6416,-3.0356,0;-3.2731,-3.8111,0;-2.5696,-3.7391,0;-7.9187,2.3781,0;-8.5502,1.6026,0;-5.4403,-.9296,0;-4.8089,-.1541,0;.0277,3.1953,0;-.9723,3.207,0;-4.6649,-1.561,0;-2.5525,-1.0242,0;-3.1064,-1.6268,0;-9.7906,.4569,0;-9.2385,3.9247,0;

Duplicates DB03712

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03712.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03712.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03712.sdf

Formula	C₃₃H₃₅N₃O₇
MW	585.66
InChIKey	CEKLBQMULVLLTD-OYKANTRHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.75
logP	4.1433
PSA	153.11
MR	163.613
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.29595
PM7_Total_Energy_ev	-7153.41614
PM7_Electronic_Energy_ev	-76617.78882
PM7_Dipole_Debye	4.31605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	526.7
PM7_COSMO_Volue_cubic_ang	714.57
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.8128315146094214
OPENEYE_Name	5-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-(carboxymethyl)benzoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(c(c4)C(=O)O)CC(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(c(c1)C(=O)O)CC(=O)O
InChI	1/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/f/h34-35,38,42H
InChI_3D	1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1
AuxInfo	1/1/N:29,1,2,3,24,25,4,5,26,8,9,10,6,7,11,27,12,31,30,32,21,16,17,13,14,18,15,28,33,23,22,19,20,36,35,34,39,41,43,40,37,38,42/E:(3,4)(7,8)(10,11)(13,14)(38,39)(42,43)/F:29,1,2,3,24,25,4,5,26,8,9,10,6,7,11,27,12,31,30,32,21,16,17,13,14,18,15,28,33,23,22,19,20,36,35,34,39,43,41,40,37,42,38/E:(3,4)(7,8)(10,11)(13,14)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s12;s8d9;s10d12;s11d15;;s15;;;;;s24;s24;s25;s19s26;s21;s18s23;s17;s16;s22s31;s19s27s32;s22s28;s21s33;d19;d20;d21;d22;d23;s20;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s36;s42;s43;/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;.4128,4.6986,0;-1.3221,4.7189,0;-5.7381,1.0764,0;-6.5176,1.7111,0;-6.8336,-.269,0;-.4253,7.2113,0;-.437,6.2113,0;-7.6131,.3657,0;-.4606,4.2011,0;-5.9,.0895,0;-7.459,1.3589,0;-1.3907,1.7794,0;-8.5465,.0071,0;-3.7328,-2.792,0;-3.7177,-.3978,0;-9.0099,2.6218,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-2.9574,-3.4234,0;-8.2344,1.9903,0;-5.1246,-.5419,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.5737,-1.8047,0;-2.1649,2.4123,0;-8.7027,-.9807,0;-4.6673,-3.1478,0;-4.0736,.5367,0;-9.9444,2.2659,0;-9.3239,.6362,0;-8.8508,3.609,0;-.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;.8436,4.4448,0;-1.7587,4.4753,0;-5.2705,1.2536,0;-6.4366,2.2045,0;-6.9124,-.7628,0;.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;-2.6416,-3.0356,0;-3.2731,-3.8111,0;-2.5696,-3.7391,0;-7.9187,2.3781,0;-8.5502,1.6026,0;-5.4403,-.9296,0;-4.8089,-.1541,0;.0277,3.1953,0;-.9723,3.207,0;-4.6649,-1.561,0;-2.5525,-1.0242,0;-3.1064,-1.6268,0;-9.7906,.4569,0;-9.2385,3.9247,0;
Duplicates	DB03712
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03712.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03712.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03712.sdf