CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04888_p0 (5247)

Formula C₂₄H₂₃N₃O₂

MW 385.46

InChIKey CYGODHVAJQTCBG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.1132

PSA 52.48

MR 123.018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.94441

PM7_Total_Energy_ev -4406.02443

PM7_Electronic_Energy_ev -36460.28253

PM7_Dipole_Debye 3.63505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.241

PM7_COSMO_Area_square_ang 408.61

PM7_COSMO_Volue_cubic_ang 466.55

PM7_Electron_Affinity_ev 0.241

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.2801457923228345

OPENEYE_Name 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3~{H}-1,3-benzoxazol-2-one

SMILES c1ccc(cc1)c2cccc(c2)CN3CCN(CC3)c4cccc5c4oc(=O)[nH]5

Canonical_SMILES O=c1[nH]c2c(o1)c(ccc2)N1CCN(CC1)Cc1cccc(c1)c1ccccc1

InChI 1/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)/f/h25H

InChI_3D 1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,22,23,20,21,12,24,15,13,14,16,17,18,19,25,27,26,28,29/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;s5;;d6s7;s8d12s13;d9s12;s10;d11;d16s17;;;;s20;s21;s15;s16s19;s17s20s21;s22s23s24;d19;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-2.6044,9.5459,0;-1.7391,10.0472,0;-2.6087,8.5459,0;1.7355,8.0369,0;;-.8693,9.5433,0;-1.739,8.042,0;.868,8.5344,0;1.7355,7.0317,0;.868,-.4978,0;0,1.0058,0;.0005,7.0317,0;-.8648,8.5382,0;.0005,8.0369,0;.868,6.524,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;.0006,3.0114,0;1.7354,3.0114,0;.0006,4.0165,0;1.7354,4.0165,0;.868,5.524,0;2.6938,-.3125,0;.868,2.5138,0;.868,4.524,0;4.2858,.5024,0;2.6938,1.3169,0;-3.037,9.7965,0;-1.7391,10.5472,0;-3.0425,8.2971,0;2.1681,8.2875,0;-.4327,-.2506,0;-.4366,9.7939,0;-1.7412,7.542,0;.868,9.0344,0;2.1692,6.783,0;.8677,-.9978,0;-.4337,1.2545,0;-.4332,6.783,0;-.1695,2.5412,0;-.4919,3.0978,0;2.2279,3.0978,0;1.9055,2.5412,0;-.4916,3.9287,0;-.1722,4.4857,0;1.9082,4.4857,0;2.2276,3.9287,0;1.368,5.524,0;.368,5.524,0;2.8483,-.788,0;

Duplicates DB04888_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p0.sdf

Formula	C₂₄H₂₃N₃O₂
MW	385.46
InChIKey	CYGODHVAJQTCBG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.1132
PSA	52.48
MR	123.018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.94441
PM7_Total_Energy_ev	-4406.02443
PM7_Electronic_Energy_ev	-36460.28253
PM7_Dipole_Debye	3.63505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.241
PM7_COSMO_Area_square_ang	408.61
PM7_COSMO_Volue_cubic_ang	466.55
PM7_Electron_Affinity_ev	0.241
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.2801457923228345
OPENEYE_Name	7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1ccc(cc1)c2cccc(c2)CN3CCN(CC3)c4cccc5c4oc(=O)[nH]5
Canonical_SMILES	O=c1[nH]c2c(o1)c(ccc2)N1CCN(CC1)Cc1cccc(c1)c1ccccc1
InChI	1/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)/f/h25H
InChI_3D	1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,22,23,20,21,12,24,15,13,14,16,17,18,19,25,27,26,28,29/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;s5;;d6s7;s8d12s13;d9s12;s10;d11;d16s17;;;;s20;s21;s15;s16s19;s17s20s21;s22s23s24;d19;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-2.6044,9.5459,0;-1.7391,10.0472,0;-2.6087,8.5459,0;1.7355,8.0369,0;;-.8693,9.5433,0;-1.739,8.042,0;.868,8.5344,0;1.7355,7.0317,0;.868,-.4978,0;0,1.0058,0;.0005,7.0317,0;-.8648,8.5382,0;.0005,8.0369,0;.868,6.524,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;.0006,3.0114,0;1.7354,3.0114,0;.0006,4.0165,0;1.7354,4.0165,0;.868,5.524,0;2.6938,-.3125,0;.868,2.5138,0;.868,4.524,0;4.2858,.5024,0;2.6938,1.3169,0;-3.037,9.7965,0;-1.7391,10.5472,0;-3.0425,8.2971,0;2.1681,8.2875,0;-.4327,-.2506,0;-.4366,9.7939,0;-1.7412,7.542,0;.868,9.0344,0;2.1692,6.783,0;.8677,-.9978,0;-.4337,1.2545,0;-.4332,6.783,0;-.1695,2.5412,0;-.4919,3.0978,0;2.2279,3.0978,0;1.9055,2.5412,0;-.4916,3.9287,0;-.1722,4.4857,0;1.9082,4.4857,0;2.2276,3.9287,0;1.368,5.524,0;.368,5.524,0;2.8483,-.788,0;
Duplicates	DB04888_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p0.sdf