CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04888_p7 (5248)

Formula C₂₄H₂₄N₃O₂

MW 386.47

InChIKey CYGODHVAJQTCBG-YCVQPWBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.3274

PSA 53.68

MR 123.98

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.93316

PM7_Total_Energy_ev -4413.35334

PM7_Electronic_Energy_ev -36974.93785

PM7_Dipole_Debye 6.31033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.461

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 409.87

PM7_COSMO_Volue_cubic_ang 471.2

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 11.461

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -7.6685

PM7_Electronigativity_ev 7.6685

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 7.752919215557021

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

SMILES c1ccc(cc1)c2cccc(c2)C[NH+]3CCN(CC3)c4cccc5c4oc(=O)[nH]5

Canonical_SMILES O=c1[nH]c2c(o1)c(ccc2)N1CC[NH+](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)/p+1/fC24H24N3O2/h25-26H/q+1

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)/p+1

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:53nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-5.5063,6.7012,0;-5.1675,7.6421,0;-4.8654,5.9336,0;-1.215,8.3432,0;;-4.1776,7.8171,0;-3.8755,6.1086,0;-2.1989,8.1648,0;-.5673,7.5744,0;.868,-.4978,0;0,1.0058,0;-1.8943,6.4566,0;-3.5266,7.0513,0;-2.5419,7.2254,0;-.9037,6.6272,0;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;-.2595,5.8624,0;2.6938,-.3125,0;.868,2.5138,0;.868,4.524,0;4.2858,.5024,0;2.6938,1.3169,0;-5.9987,6.6142,0;-5.4896,8.0245,0;-5.0368,5.4639,0;-1.0455,8.8136,0;-.4327,-.2506,0;-4.0082,8.2876,0;-3.5551,5.7248,0;-2.5211,8.5472,0;-.0754,7.6636,0;.8677,-.9978,0;-.4337,1.2545,0;-2.0658,5.9869,0;-.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;.1229,6.1845,0;-.6419,5.5403,0;2.8483,-.788,0;1.1901,4.9064,0;

Duplicates DB04888_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p7.sdf

Formula	C₂₄H₂₄N₃O₂
MW	386.47
InChIKey	CYGODHVAJQTCBG-YCVQPWBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.3274
PSA	53.68
MR	123.98
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.93316
PM7_Total_Energy_ev	-4413.35334
PM7_Electronic_Energy_ev	-36974.93785
PM7_Dipole_Debye	6.31033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.461
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	409.87
PM7_COSMO_Volue_cubic_ang	471.2
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	11.461
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-7.6685
PM7_Electronigativity_ev	7.6685
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	7.752919215557021
OPENEYE_Name	7-[4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1ccc(cc1)c2cccc(c2)C[NH+]3CCN(CC3)c4cccc5c4oc(=O)[nH]5
Canonical_SMILES	O=c1[nH]c2c(o1)c(ccc2)N1CC[NH+](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)/p+1/fC24H24N3O2/h25-26H/q+1
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)/p+1
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:53nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-5.5063,6.7012,0;-5.1675,7.6421,0;-4.8654,5.9336,0;-1.215,8.3432,0;;-4.1776,7.8171,0;-3.8755,6.1086,0;-2.1989,8.1648,0;-.5673,7.5744,0;.868,-.4978,0;0,1.0058,0;-1.8943,6.4566,0;-3.5266,7.0513,0;-2.5419,7.2254,0;-.9037,6.6272,0;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;-.2595,5.8624,0;2.6938,-.3125,0;.868,2.5138,0;.868,4.524,0;4.2858,.5024,0;2.6938,1.3169,0;-5.9987,6.6142,0;-5.4896,8.0245,0;-5.0368,5.4639,0;-1.0455,8.8136,0;-.4327,-.2506,0;-4.0082,8.2876,0;-3.5551,5.7248,0;-2.5211,8.5472,0;-.0754,7.6636,0;.8677,-.9978,0;-.4337,1.2545,0;-2.0658,5.9869,0;-.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;.1229,6.1845,0;-.6419,5.5403,0;2.8483,-.788,0;1.1901,4.9064,0;
Duplicates	DB04888_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04888_p7.sdf