CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110998_p0 (11914)

Formula C₂₈H₃₅N₃O₅

MW 493.6

InChIKey DDRMGODWPHQLKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 5.2981

PSA 69.43

MR 142.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.30008

PM7_Total_Energy_ev -5942.7902

PM7_Electronic_Energy_ev -56917.09782

PM7_Dipole_Debye 5.45406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 499.13

PM7_COSMO_Volue_cubic_ang 611.24

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.236

PM7_Electronigativity_ev 4.236

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 2.234582316313823

OPENEYE_Name ~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)isoxazol-5-amine

SMILES c1cc(c(cc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)OC)OC

Canonical_SMILES COc1ccc(cc1OC)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1

InChI 1/C28H35N3O5/c1-32-24-11-9-22(17-26(24)33-2)23-18-28(36-29-23)31(15-7-14-30-12-5-3-4-6-13-30)19-21-8-10-25-27(16-21)35-20-34-25/h8-11,16-18H,3-7,12-15,19-20H2,1-2H3

InChI_3D 1S/C28H35N3O5/c1-32-24-11-9-22(17-26(24)33-2)23-18-28(36-29-23)31(15-7-14-30-12-5-3-4-6-13-30)19-21-8-10-25-27(16-21)35-20-34-25/h8-11,16-18H,3-7,12-15,19-20H2,1-2H3

AuxInfo 1/0/N:23,24,16,17,18,19,26,2,1,3,4,20,21,27,28,6,5,7,25,22,9,8,14,12,10,13,11,15,29,30,31,35,36,33,34,32/E:(3,4)(5,6)(12,13)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;s2d6;s3;s6d10;s4;s5d12;s7s8;d7;;s16;s16;s17;s18;s19;;;;s9;;s26;s26;d14;s20s21s27;s15s25s28;s15s29;s10s22;s11s22;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-2.7457,8.9579,0;2.3255,8.1791,0;3.2001,8.6756,0;-3.1443,9.8751,0;-1.1524,9.6448,0;3.1737,6.6641,0;-.3813,7.6997,0;-1.7528,8.8387,0;2.3123,7.1734,0;4.0613,8.1563,0;4.0481,7.1493,0;-2.5438,10.6813,0;-1.5448,10.5702,0;-1.3583,7.9198,0;-.2915,6.7038,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;5.6044,7.6324,0;-3.9359,11.7118,0;-1.3433,12.2905,0;1.4405,6.6835,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;-1.8717,7.0598,0;.5218,2.194,0;.5687,6.1937,0;-1.2089,6.3049,0;5.0231,8.4547,0;5.0018,6.8255,0;-2.9424,11.5984,0;-.9475,11.3722,0;-3.0444,8.5569,0;1.895,8.4335,0;3.2066,9.1755,0;-3.641,9.9326,0;-.6559,9.5852,0;3.1669,6.1642,0;-.0053,8.0293,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;5.9803,7.9621,0;5.9716,7.293,0;-3.9926,11.215,0;-3.8792,12.2086,0;-4.4327,11.7685,0;-1.8025,12.0926,0;-.8842,12.4884,0;-1.5412,12.7497,0;1.6854,6.2476,0;1.1956,7.1195,0;1.0452,4.188,0;.0453,4.1997,0;1.0335,3.1881,0;.0335,3.1998,0;.057,5.1997,0;1.0569,5.1879,0;

Duplicates CHEMBL110998_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p0.sdf

Formula	C₂₈H₃₅N₃O₅
MW	493.6
InChIKey	DDRMGODWPHQLKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	5.2981
PSA	69.43
MR	142.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.30008
PM7_Total_Energy_ev	-5942.7902
PM7_Electronic_Energy_ev	-56917.09782
PM7_Dipole_Debye	5.45406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	499.13
PM7_COSMO_Volue_cubic_ang	611.24
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.236
PM7_Electronigativity_ev	4.236
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	2.234582316313823
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)isoxazol-5-amine
SMILES	c1cc(c(cc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1
InChI	1/C28H35N3O5/c1-32-24-11-9-22(17-26(24)33-2)23-18-28(36-29-23)31(15-7-14-30-12-5-3-4-6-13-30)19-21-8-10-25-27(16-21)35-20-34-25/h8-11,16-18H,3-7,12-15,19-20H2,1-2H3
InChI_3D	1S/C28H35N3O5/c1-32-24-11-9-22(17-26(24)33-2)23-18-28(36-29-23)31(15-7-14-30-12-5-3-4-6-13-30)19-21-8-10-25-27(16-21)35-20-34-25/h8-11,16-18H,3-7,12-15,19-20H2,1-2H3
AuxInfo	1/0/N:23,24,16,17,18,19,26,2,1,3,4,20,21,27,28,6,5,7,25,22,9,8,14,12,10,13,11,15,29,30,31,35,36,33,34,32/E:(3,4)(5,6)(12,13)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;s2d6;s3;s6d10;s4;s5d12;s7s8;d7;;s16;s16;s17;s18;s19;;;;s9;;s26;s26;d14;s20s21s27;s15s25s28;s15s29;s10s22;s11s22;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-2.7457,8.9579,0;2.3255,8.1791,0;3.2001,8.6756,0;-3.1443,9.8751,0;-1.1524,9.6448,0;3.1737,6.6641,0;-.3813,7.6997,0;-1.7528,8.8387,0;2.3123,7.1734,0;4.0613,8.1563,0;4.0481,7.1493,0;-2.5438,10.6813,0;-1.5448,10.5702,0;-1.3583,7.9198,0;-.2915,6.7038,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;5.6044,7.6324,0;-3.9359,11.7118,0;-1.3433,12.2905,0;1.4405,6.6835,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;-1.8717,7.0598,0;.5218,2.194,0;.5687,6.1937,0;-1.2089,6.3049,0;5.0231,8.4547,0;5.0018,6.8255,0;-2.9424,11.5984,0;-.9475,11.3722,0;-3.0444,8.5569,0;1.895,8.4335,0;3.2066,9.1755,0;-3.641,9.9326,0;-.6559,9.5852,0;3.1669,6.1642,0;-.0053,8.0293,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;5.9803,7.9621,0;5.9716,7.293,0;-3.9926,11.215,0;-3.8792,12.2086,0;-4.4327,11.7685,0;-1.8025,12.0926,0;-.8842,12.4884,0;-1.5412,12.7497,0;1.6854,6.2476,0;1.1956,7.1195,0;1.0452,4.188,0;.0453,4.1997,0;1.0335,3.1881,0;.0335,3.1998,0;.057,5.1997,0;1.0569,5.1879,0;
Duplicates	CHEMBL110998_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p0.sdf