CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12463 (10223)

Formula C₁₉H₂₇N₃O₄

MW 361.44

InChIKey PKXWXXPNHIWQHW-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.0997

PSA 98.74

MR 101.313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.70001

PM7_Total_Energy_ev -4439.31572

PM7_Electronic_Energy_ev -37513.28005

PM7_Dipole_Debye 5.49119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 371.05

PM7_COSMO_Volue_cubic_ang 456

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 9.532

PM7_Global_Hardness_ev 4.766

PM7_Global_Softness_ev 0.209819555182543

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.1915

PM7_Electrophilicity_ev 2.343167855644146

OPENEYE_Name (2~{S})-2-hydroxy-3-methyl-~{N}-[(1~{S})-1-methyl-2-[[(5~{S})-3-methyl-4-oxo-2,5-dihydro-1~{H}-3-benzazepin-5-yl]amino]-2-oxo-ethyl]butanamide

SMILES c1ccc2c(c1)CCN(C(=O)C2NC(=O)C(C)NC(=O)C(C(C)C)O)C

Canonical_SMILES O=C([C@@H](NC(=O)[C@H](C(C)C)O)C)N[C@@H]1C(=O)N(C)CCc2c1cccc2

InChI 1/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/f/h20-21H

InChI_3D 1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1

AuxInfo 1/1/N:14,15,13,16,1,2,3,4,10,11,19,17,5,6,12,18,8,9,7,22,21,20,26,24,25,23/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s10;s6s7;;;;;s8s13;s9;s14s15s18;s7s11s16;s8s12;s9s17;d7;d8;d9;s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;s26;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;.436,-.9143,0;1.5573,-2.8631,0;-.6015,-3.8983,0;1.429,1.1418,0;.4384,.9159,0;1.4241,-1.1362,0;.6936,-4.667,0;-1.9734,-2.1326,0;-3.3072,-2.6026,0;-1,.0007,0;1.1255,-3.765,0;-1.5034,-3.4664,0;-2.4053,-3.0345,0;;.9922,-2.0381,0;.2235,-3.3331,0;-.1876,-1.696,0;2.5544,-2.7862,0;-.5245,-4.8953,0;-1.9353,-4.3683,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;1.8153,-1.4476,0;.2426,-4.451,0;1.1445,-4.8829,0;.4776,-5.1179,0;-1.5225,-2.3485,0;-2.4244,-1.9166,0;-1.7575,-1.6816,0;-3.5232,-3.0536,0;-3.0913,-2.1516,0;-3.7582,-2.3867,0;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;1.5764,-3.981,0;-1.2874,-3.0154,0;-2.6213,-3.4855,0;.4937,-2.0766,0;.1851,-2.8346,0;-1.6527,-4.7808,0;

Duplicates DB12463

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12463.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12463.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12463.sdf

Formula	C₁₉H₂₇N₃O₄
MW	361.44
InChIKey	PKXWXXPNHIWQHW-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.0997
PSA	98.74
MR	101.313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.70001
PM7_Total_Energy_ev	-4439.31572
PM7_Electronic_Energy_ev	-37513.28005
PM7_Dipole_Debye	5.49119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	371.05
PM7_COSMO_Volue_cubic_ang	456
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	9.532
PM7_Global_Hardness_ev	4.766
PM7_Global_Softness_ev	0.209819555182543
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.1915
PM7_Electrophilicity_ev	2.343167855644146
OPENEYE_Name	(2~{S})-2-hydroxy-3-methyl-~{N}-[(1~{S})-1-methyl-2-[[(5~{S})-3-methyl-4-oxo-2,5-dihydro-1~{H}-3-benzazepin-5-yl]amino]-2-oxo-ethyl]butanamide
SMILES	c1ccc2c(c1)CCN(C(=O)C2NC(=O)C(C)NC(=O)C(C(C)C)O)C
Canonical_SMILES	O=C([C@@H](NC(=O)[C@H](C(C)C)O)C)N[C@@H]1C(=O)N(C)CCc2c1cccc2
InChI	1/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/f/h20-21H
InChI_3D	1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1
AuxInfo	1/1/N:14,15,13,16,1,2,3,4,10,11,19,17,5,6,12,18,8,9,7,22,21,20,26,24,25,23/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s10;s6s7;;;;;s8s13;s9;s14s15s18;s7s11s16;s8s12;s9s17;d7;d8;d9;s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;s26;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;.436,-.9143,0;1.5573,-2.8631,0;-.6015,-3.8983,0;1.429,1.1418,0;.4384,.9159,0;1.4241,-1.1362,0;.6936,-4.667,0;-1.9734,-2.1326,0;-3.3072,-2.6026,0;-1,.0007,0;1.1255,-3.765,0;-1.5034,-3.4664,0;-2.4053,-3.0345,0;;.9922,-2.0381,0;.2235,-3.3331,0;-.1876,-1.696,0;2.5544,-2.7862,0;-.5245,-4.8953,0;-1.9353,-4.3683,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;1.8153,-1.4476,0;.2426,-4.451,0;1.1445,-4.8829,0;.4776,-5.1179,0;-1.5225,-2.3485,0;-2.4244,-1.9166,0;-1.7575,-1.6816,0;-3.5232,-3.0536,0;-3.0913,-2.1516,0;-3.7582,-2.3867,0;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;1.5764,-3.981,0;-1.2874,-3.0154,0;-2.6213,-3.4855,0;.4937,-2.0766,0;.1851,-2.8346,0;-1.6527,-4.7808,0;
Duplicates	DB12463
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12463.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12463.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12463.sdf