CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107667_p7 (8193)

Formula C₂₇H₃₁N₄O₃

MW 459.57

InChIKey YRLQVFCFBBQNNQ-AOTYPCOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 5.36678

PSA 75.96

MR 135.527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.17229

PM7_Total_Energy_ev -5355.57891

PM7_Electronic_Energy_ev -49855.10245

PM7_Dipole_Debye 16.53324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.918

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 478.49

PM7_COSMO_Volue_cubic_ang 575.48

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 10.918

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -7.298

PM7_Electronigativity_ev 7.298

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 7.356464640883978

OPENEYE_Name 3-[5-[3-(azepan-1-ium-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]isoxazol-3-yl]benzonitrile

SMILES C(#N)c1cccc(c1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCC[NH+]5CCCCCC5

Canonical_SMILES N#Cc1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1

InChI 1/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2/p+1/fC27H31N4O3/h30H/q+1

InChI_3D 1S/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2/p+1

AuxInfo 1/1/N:17,18,19,20,2,25,3,4,5,6,21,22,26,27,7,8,9,1,24,23,10,12,11,15,13,14,16,28,29,30,31,33,34,32/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;;s1s3d7;d4s7;s5d8;s6;s8d13;s9s11;d9;;s17;s17;s18;s19;s20;;s12;;s25;s25;t1;d15;s21s22s26;s16s24s27;s16s29;s13s23;s14s23;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:-8.4519,5.9919,0;-6.7805,8.046,0;-7.6292,7.5169,0;-5.8949,7.5706,0;-2.2568,8.5913,0;-1.8821,9.5245,0;-6.7154,6.0419,0;-.6495,7.9348,0;-4.0754,6.5298,0;-7.6011,6.5173,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-4.9767,6.0932,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.6484,10.2066,0;-2.0173,6.8701,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-9.3028,5.4666,0;-4.8424,5.1007,0;.5218,2.194,0;-2.394,5.9437,0;-3.8536,4.9232,0;-.3185,10.4876,0;.6799,9.2,0;-6.7968,8.5457,0;-8.0697,7.7534,0;-5.4706,7.8352,0;-2.752,8.5221,0;-2.1885,9.9196,0;-6.7014,5.5421,0;-.3433,7.5395,0;-3.9866,7.0219,0;.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;.7371,10.6987,0;1.1471,10.1699,0;-1.5541,6.6817,0;-2.4804,7.0584,0;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;

Duplicates CHEMBL107667_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p7.sdf

Formula	C₂₇H₃₁N₄O₃
MW	459.57
InChIKey	YRLQVFCFBBQNNQ-AOTYPCOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	5.36678
PSA	75.96
MR	135.527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.17229
PM7_Total_Energy_ev	-5355.57891
PM7_Electronic_Energy_ev	-49855.10245
PM7_Dipole_Debye	16.53324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.918
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	478.49
PM7_COSMO_Volue_cubic_ang	575.48
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	10.918
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-7.298
PM7_Electronigativity_ev	7.298
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	7.356464640883978
OPENEYE_Name	3-[5-[3-(azepan-1-ium-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]isoxazol-3-yl]benzonitrile
SMILES	C(#N)c1cccc(c1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCC[NH+]5CCCCCC5
Canonical_SMILES	N#Cc1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1
InChI	1/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2/p+1/fC27H31N4O3/h30H/q+1
InChI_3D	1S/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2/p+1
AuxInfo	1/1/N:17,18,19,20,2,25,3,4,5,6,21,22,26,27,7,8,9,1,24,23,10,12,11,15,13,14,16,28,29,30,31,33,34,32/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;;s1s3d7;d4s7;s5d8;s6;s8d13;s9s11;d9;;s17;s17;s18;s19;s20;;s12;;s25;s25;t1;d15;s21s22s26;s16s24s27;s16s29;s13s23;s14s23;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:-8.4519,5.9919,0;-6.7805,8.046,0;-7.6292,7.5169,0;-5.8949,7.5706,0;-2.2568,8.5913,0;-1.8821,9.5245,0;-6.7154,6.0419,0;-.6495,7.9348,0;-4.0754,6.5298,0;-7.6011,6.5173,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-4.9767,6.0932,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.6484,10.2066,0;-2.0173,6.8701,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-9.3028,5.4666,0;-4.8424,5.1007,0;.5218,2.194,0;-2.394,5.9437,0;-3.8536,4.9232,0;-.3185,10.4876,0;.6799,9.2,0;-6.7968,8.5457,0;-8.0697,7.7534,0;-5.4706,7.8352,0;-2.752,8.5221,0;-2.1885,9.9196,0;-6.7014,5.5421,0;-.3433,7.5395,0;-3.9866,7.0219,0;.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;.7371,10.6987,0;1.1471,10.1699,0;-1.5541,6.6817,0;-2.4804,7.0584,0;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;
Duplicates	CHEMBL107667_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p7.sdf