CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185378_s0_p0_t0 (2527163)

Formula C₃₂H₃₃N₃O₃

MW 507.63

InChIKey WCSCAJOENTXFBE-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 6.005

PSA 73.83

MR 154.605

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.13277

PM7_Total_Energy_ev -5817.06582

PM7_Electronic_Energy_ev -56237.63005

PM7_Dipole_Debye 4.58835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 533.55

PM7_COSMO_Volue_cubic_ang 628.89

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 2.7574433109504133

OPENEYE_Name 4-[(~{Z})-2-[[[(1~{R},3~{S})-1-benzylpyrrolidin-3-yl]amino]methyl]-3-(1-naphthyloxy)prop-1-enyl]benzenecarbohydroxamic acid

SMILES c1ccc(cc1)CN2CCC(C2)NCC(=Cc3ccc(cc3)C(=O)NO)COc4cccc5c4cccc5

Canonical_SMILES ONC(=O)c1ccc(cc1)/C=C(COc1cccc2c1cccc2)/CN[C@H]1CCN(C1)Cc1ccccc1

InChI 1/C32H33N3O3/c36-32(34-37)28-15-13-24(14-16-28)19-26(23-38-31-12-6-10-27-9-4-5-11-30(27)31)20-33-29-17-18-35(22-29)21-25-7-2-1-3-8-25/h1-16,19,29,33,37H,17-18,20-23H2,(H,34,36)/f/h34H

InChI_3D 1S/C32H33N3O3/c36-32(34-37)28-15-13-24(14-16-28)19-26(23-38-31-12-6-10-27-9-4-5-11-30(27)31)20-33-29-17-18-35(22-29)21-25-7-2-1-3-8-25/h1-16,19,29,33,37H,17-18,20-23H2,(H,34,36)/b26-19-/t29-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,6,14,15,7,9,8,16,10,11,12,13,26,27,23,31,30,28,32,19,21,25,17,20,29,18,22,24,35,34,33,36,37,38/E:(2,3)(7,8)(13,14)(15,16)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;;;d10;s11;s4;d5;s6;d7s9;d8s17;s10d11;s12d13;d14s15;d16s18;s19;s20;w23;;s26;;s26s28;s21;s25;s25;s27s28s30;s24;s29s31;d24;s34;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s31;s32;s32;s34;s35;s37;/rC:.4947,5.553,0;.2784,-6.939,0;-.0283,-5.9812,0;1.3629,5.0568,0;-.3721,5.0542,0;3.587,-5.8773,0;1.2567,-7.1484,0;.6434,-5.2329,0;2.9103,-6.6201,0;6.4558,-1.3929,0;5.1683,-.2299,0;7.1296,-.647,0;5.8421,.516,0;1.3645,4.0516,0;-.3705,4.049,0;3.2791,-4.9199,0;1.9327,-6.4093,0;1.6248,-5.4519,0;5.4785,-1.1806,0;6.8261,.3113,0;.4977,3.5426,0;2.2945,-4.7054,0;4.3055,-2.4792,0;7.4965,1.0533,0;3.3276,-2.2697,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;3.0202,-1.3182,0;2.6573,-3.0118,0;.5008,1.5426,0;8.4743,.8439,0;2.7127,-.3666,0;7.189,2.0049,0;9.1446,1.5859,0;1.987,-3.7538,0;.4939,6.053,0;-.0573,-7.3096,0;-.5172,-5.8765,0;1.7952,5.3081,0;-.8051,5.3041,0;4.0756,-5.9834,0;1.409,-7.6246,0;.4909,-4.7567,0;3.0627,-7.0963,0;6.6088,-1.8689,0;4.6792,-.1259,0;7.6182,-.7532,0;5.6869,.9914,0;1.7986,3.8036,0;-.8039,3.7996,0;3.6151,-4.5496,0;4.4592,-2.955,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;3.4959,-1.1644,0;2.5444,-1.4719,0;2.2863,-2.6766,0;3.0284,-3.3469,0;8.628,.3681,0;3.0478,.0044,0;9.6335,1.4812,0;

Duplicates CHEMBL5185378_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p0_t0.sdf

Formula	C₃₂H₃₃N₃O₃
MW	507.63
InChIKey	WCSCAJOENTXFBE-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	6.005
PSA	73.83
MR	154.605
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.13277
PM7_Total_Energy_ev	-5817.06582
PM7_Electronic_Energy_ev	-56237.63005
PM7_Dipole_Debye	4.58835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	533.55
PM7_COSMO_Volue_cubic_ang	628.89
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	2.7574433109504133
OPENEYE_Name	4-[(~{Z})-2-[[[(1~{R},3~{S})-1-benzylpyrrolidin-3-yl]amino]methyl]-3-(1-naphthyloxy)prop-1-enyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)CN2CCC(C2)NCC(=Cc3ccc(cc3)C(=O)NO)COc4cccc5c4cccc5
Canonical_SMILES	ONC(=O)c1ccc(cc1)/C=C(COc1cccc2c1cccc2)/CN[C@H]1CCN(C1)Cc1ccccc1
InChI	1/C32H33N3O3/c36-32(34-37)28-15-13-24(14-16-28)19-26(23-38-31-12-6-10-27-9-4-5-11-30(27)31)20-33-29-17-18-35(22-29)21-25-7-2-1-3-8-25/h1-16,19,29,33,37H,17-18,20-23H2,(H,34,36)/f/h34H
InChI_3D	1S/C32H33N3O3/c36-32(34-37)28-15-13-24(14-16-28)19-26(23-38-31-12-6-10-27-9-4-5-11-30(27)31)20-33-29-17-18-35(22-29)21-25-7-2-1-3-8-25/h1-16,19,29,33,37H,17-18,20-23H2,(H,34,36)/b26-19-/t29-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,6,14,15,7,9,8,16,10,11,12,13,26,27,23,31,30,28,32,19,21,25,17,20,29,18,22,24,35,34,33,36,37,38/E:(2,3)(7,8)(13,14)(15,16)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;;;d10;s11;s4;d5;s6;d7s9;d8s17;s10d11;s12d13;d14s15;d16s18;s19;s20;w23;;s26;;s26s28;s21;s25;s25;s27s28s30;s24;s29s31;d24;s34;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s31;s32;s32;s34;s35;s37;/rC:.4947,5.553,0;.2784,-6.939,0;-.0283,-5.9812,0;1.3629,5.0568,0;-.3721,5.0542,0;3.587,-5.8773,0;1.2567,-7.1484,0;.6434,-5.2329,0;2.9103,-6.6201,0;6.4558,-1.3929,0;5.1683,-.2299,0;7.1296,-.647,0;5.8421,.516,0;1.3645,4.0516,0;-.3705,4.049,0;3.2791,-4.9199,0;1.9327,-6.4093,0;1.6248,-5.4519,0;5.4785,-1.1806,0;6.8261,.3113,0;.4977,3.5426,0;2.2945,-4.7054,0;4.3055,-2.4792,0;7.4965,1.0533,0;3.3276,-2.2697,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;3.0202,-1.3182,0;2.6573,-3.0118,0;.5008,1.5426,0;8.4743,.8439,0;2.7127,-.3666,0;7.189,2.0049,0;9.1446,1.5859,0;1.987,-3.7538,0;.4939,6.053,0;-.0573,-7.3096,0;-.5172,-5.8765,0;1.7952,5.3081,0;-.8051,5.3041,0;4.0756,-5.9834,0;1.409,-7.6246,0;.4909,-4.7567,0;3.0627,-7.0963,0;6.6088,-1.8689,0;4.6792,-.1259,0;7.6182,-.7532,0;5.6869,.9914,0;1.7986,3.8036,0;-.8039,3.7996,0;3.6151,-4.5496,0;4.4592,-2.955,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;3.4959,-1.1644,0;2.5444,-1.4719,0;2.2863,-2.6766,0;3.0284,-3.3469,0;8.628,.3681,0;3.0478,.0044,0;9.6335,1.4812,0;
Duplicates	CHEMBL5185378_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p0_t0.sdf