CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111241_p7 (12223)

Formula C₂₆H₃₁ClN₃O₃

MW 469

InChIKey GOZNHUDRVHSPQO-NVWLMFNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.55

logP 6.1485

PSA 52.17

MR 135.822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.85103

PM7_Total_Energy_ev -5314.14144

PM7_Electronic_Energy_ev -49032.19747

PM7_Dipole_Debye 18.05362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.875

PM7_LUMO_Energy_ev -3.668

PM7_COSMO_Area_square_ang 474.02

PM7_COSMO_Volue_cubic_ang 569.22

PM7_Electron_Affinity_ev 3.668

PM7_Ionization_Energy_ev 10.875

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -7.2715

PM7_Electronigativity_ev 7.2715

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 7.336577251283474

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

SMILES c1cc(cc(c1)Cl)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCC[NH+]5CCCCCC5

Canonical_SMILES Clc1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1

InChI 1/C26H30ClN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2/p+1/fC26H31ClN3O3/h29H/q+1

InChI_3D 1S/C26H30ClN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2/p+1

AuxInfo 1/1/N:16,17,18,19,1,24,2,5,3,4,20,21,25,26,7,6,8,23,22,10,9,13,14,11,12,15,33,27,28,29,31,32,30/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2d6;s3d7;s4;s7d11;d5s6;s8s9;d8;;s16;s16;s17;s18;s19;;s10;;s24;s24;d14;s20s21s25;s15s23s26;s15s27;s11s22;s12s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-7.5919,6.5099,0;-6.7087,6.0408,0;-2.2568,8.5913,0;-1.8821,9.5245,0;-7.6245,7.5145,0;-5.8904,7.5708,0;-.6495,7.9348,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-6.7739,8.0501,0;-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;-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;-6.8063,9.0496,0;-8.0162,6.2453,0;-6.6925,5.541,0;-2.752,8.5221,0;-2.1885,9.9196,0;-8.0661,7.7491,0;-5.4649,7.8335,0;-.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 CHEMBL111241_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p7.sdf

Formula	C₂₆H₃₁ClN₃O₃
MW	469
InChIKey	GOZNHUDRVHSPQO-NVWLMFNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.55
logP	6.1485
PSA	52.17
MR	135.822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.85103
PM7_Total_Energy_ev	-5314.14144
PM7_Electronic_Energy_ev	-49032.19747
PM7_Dipole_Debye	18.05362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.875
PM7_LUMO_Energy_ev	-3.668
PM7_COSMO_Area_square_ang	474.02
PM7_COSMO_Volue_cubic_ang	569.22
PM7_Electron_Affinity_ev	3.668
PM7_Ionization_Energy_ev	10.875
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-7.2715
PM7_Electronigativity_ev	7.2715
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	7.336577251283474
OPENEYE_Name	~{N}-[3-(azepan-1-ium-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)isoxazol-5-amine
SMILES	c1cc(cc(c1)Cl)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCC[NH+]5CCCCCC5
Canonical_SMILES	Clc1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1
InChI	1/C26H30ClN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2/p+1/fC26H31ClN3O3/h29H/q+1
InChI_3D	1S/C26H30ClN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2/p+1
AuxInfo	1/1/N:16,17,18,19,1,24,2,5,3,4,20,21,25,26,7,6,8,23,22,10,9,13,14,11,12,15,33,27,28,29,31,32,30/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2d6;s3d7;s4;s7d11;d5s6;s8s9;d8;;s16;s16;s17;s18;s19;;s10;;s24;s24;d14;s20s21s25;s15s23s26;s15s27;s11s22;s12s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-7.5919,6.5099,0;-6.7087,6.0408,0;-2.2568,8.5913,0;-1.8821,9.5245,0;-7.6245,7.5145,0;-5.8904,7.5708,0;-.6495,7.9348,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-6.7739,8.0501,0;-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;-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;-6.8063,9.0496,0;-8.0162,6.2453,0;-6.6925,5.541,0;-2.752,8.5221,0;-2.1885,9.9196,0;-8.0661,7.7491,0;-5.4649,7.8335,0;-.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	CHEMBL111241_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p7.sdf