CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197743_p7 (2540639)

Formula C₂₇H₂₆N₃O₃

MW 440.52

InChIKey SUBIUEBFOKFVKJ-NDVDAFDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.5959

PSA 67.85

MR 132.979

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.21872

PM7_Total_Energy_ev -5102.61405

PM7_Electronic_Energy_ev -44676.51802

PM7_Dipole_Debye 13.02866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.656

PM7_LUMO_Energy_ev -4.217

PM7_COSMO_Area_square_ang 450.91

PM7_COSMO_Volue_cubic_ang 524

PM7_Electron_Affinity_ev 4.217

PM7_Ionization_Energy_ev 11.656

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -7.9365

PM7_Electronigativity_ev 7.9365

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 8.467271441053905

OPENEYE_Name 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-4,5-dihydronaphtho[2,1-g][1,3]benzoxazole-6,7-dione

SMILES c1ccc(cc1)CN2CC[NH+](CC2)Cc3nc4c(o3)C5=C(C(=O)C(=O)c6c5cccc6)CC4

Canonical_SMILES O=C1C(=O)c2ccccc2C2=C1CCc1c2oc(n1)C[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C27H25N3O3/c31-25-20-9-5-4-8-19(20)24-21(26(25)32)10-11-22-27(24)33-23(28-22)17-30-14-12-29(13-15-30)16-18-6-2-1-3-7-18/h1-9H,10-17H2/p+1/fC27H26N3O3/h30H/q+1

InChI_3D 1S/C27H25N3O3/c31-25-20-9-5-4-8-19(20)24-21(26(25)32)10-11-22-27(24)33-23(28-22)17-30-14-12-29(13-15-30)16-18-6-2-1-3-7-18/h1-9H,10-17H2/p+1

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,21,20,22,23,24,25,26,27,12,10,11,18,14,15,16,17,19,13,28,29,30,31,32,33/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;;s10s13;s11;d16;s17s18;s14;s18s20;;;s22;s23;s12;s15;s14d15;s22s23s26;s24s25s27;d17;d19;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:.8674,-4.508,0;.7811,7.0476,0;.6055,8.0321,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.0163,6.4034,0;-.3348,8.3723,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-.9241,6.7436,0;-1.0996,7.7281,0;.8674,-2.4976,0;-1.5133,5.1149,0;-2.2781,4.4706,0;-.9043,3.6158,0;-1.6889,6.0993,0;-2.04,8.0683,0;-2.6292,6.4395,0;-2.8048,7.424,0;-3.2185,4.8108,0;-3.394,5.7953,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-1.9017,3.5441,0;.8674,-.4976,0;.8674,1.5126,0;-2.2155,9.0527,0;-3.7451,7.7642,0;-.6643,4.5866,0;.8674,-5.008,0;1.2513,6.8775,0;.9879,8.3542,0;-.4328,-4.2611,0;2.1675,-4.2611,0;.104,5.9111,0;-.4226,8.8646,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-3.3044,4.3182,0;-3.7185,4.8098,0;-3.8636,5.6234,0;-3.6449,6.2278,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5197743_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p7.sdf

Formula	C₂₇H₂₆N₃O₃
MW	440.52
InChIKey	SUBIUEBFOKFVKJ-NDVDAFDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.5959
PSA	67.85
MR	132.979
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.21872
PM7_Total_Energy_ev	-5102.61405
PM7_Electronic_Energy_ev	-44676.51802
PM7_Dipole_Debye	13.02866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.656
PM7_LUMO_Energy_ev	-4.217
PM7_COSMO_Area_square_ang	450.91
PM7_COSMO_Volue_cubic_ang	524
PM7_Electron_Affinity_ev	4.217
PM7_Ionization_Energy_ev	11.656
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-7.9365
PM7_Electronigativity_ev	7.9365
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	8.467271441053905
OPENEYE_Name	2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-4,5-dihydronaphtho[2,1-g][1,3]benzoxazole-6,7-dione
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)Cc3nc4c(o3)C5=C(C(=O)C(=O)c6c5cccc6)CC4
Canonical_SMILES	O=C1C(=O)c2ccccc2C2=C1CCc1c2oc(n1)C[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C27H25N3O3/c31-25-20-9-5-4-8-19(20)24-21(26(25)32)10-11-22-27(24)33-23(28-22)17-30-14-12-29(13-15-30)16-18-6-2-1-3-7-18/h1-9H,10-17H2/p+1/fC27H26N3O3/h30H/q+1
InChI_3D	1S/C27H25N3O3/c31-25-20-9-5-4-8-19(20)24-21(26(25)32)10-11-22-27(24)33-23(28-22)17-30-14-12-29(13-15-30)16-18-6-2-1-3-7-18/h1-9H,10-17H2/p+1
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,21,20,22,23,24,25,26,27,12,10,11,18,14,15,16,17,19,13,28,29,30,31,32,33/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;;s10s13;s11;d16;s17s18;s14;s18s20;;;s22;s23;s12;s15;s14d15;s22s23s26;s24s25s27;d17;d19;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:.8674,-4.508,0;.7811,7.0476,0;.6055,8.0321,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.0163,6.4034,0;-.3348,8.3723,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-.9241,6.7436,0;-1.0996,7.7281,0;.8674,-2.4976,0;-1.5133,5.1149,0;-2.2781,4.4706,0;-.9043,3.6158,0;-1.6889,6.0993,0;-2.04,8.0683,0;-2.6292,6.4395,0;-2.8048,7.424,0;-3.2185,4.8108,0;-3.394,5.7953,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-1.9017,3.5441,0;.8674,-.4976,0;.8674,1.5126,0;-2.2155,9.0527,0;-3.7451,7.7642,0;-.6643,4.5866,0;.8674,-5.008,0;1.2513,6.8775,0;.9879,8.3542,0;-.4328,-4.2611,0;2.1675,-4.2611,0;.104,5.9111,0;-.4226,8.8646,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-3.3044,4.3182,0;-3.7185,4.8098,0;-3.8636,5.6234,0;-3.6449,6.2278,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5197743_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p7.sdf