CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111653_p7 (12717)

Formula C₃₂H₃₆N₃O₃

MW 510.65

InChIKey VSRBYCWNYRELSW-OCKLEAHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 9

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 2

XLogP3 0

XLogP 7.8

logP 7.1621

PSA 52.17

MR 156.248

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.13208

PM7_Total_Energy_ev -5851.45733

PM7_Electronic_Energy_ev -59315.0702

PM7_Dipole_Debye 17.93389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.808

PM7_LUMO_Energy_ev -3.577

PM7_COSMO_Area_square_ang 510.38

PM7_COSMO_Volue_cubic_ang 648.74

PM7_Electron_Affinity_ev 3.577

PM7_Ionization_Energy_ev 10.808

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -7.1925

PM7_Electronigativity_ev 7.1925

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 7.154204985479187

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

SMILES c1ccc(cc1)c2cccc(c2)c3cc(on3)N(Cc4ccc5c(c4)OCO5)CCC[NH+]6CCCCCC6

Canonical_SMILES C1CCC[NH+](CC1)CCCN(c1onc(c1)c1cccc(c1)c1ccccc1)Cc1ccc2c(c1)OCO2

InChI 1/C32H35N3O3/c1-2-7-17-34(16-6-1)18-9-19-35(23-25-14-15-30-31(20-25)37-24-36-30)32-22-29(33-38-32)28-13-8-12-27(21-28)26-10-4-3-5-11-26/h3-5,8,10-15,20-22H,1-2,6-7,9,16-19,23-24H2/p+1/fC32H36N3O3/h34H/q+1

InChI_3D 1S/C32H35N3O3/c1-2-7-17-34(16-6-1)18-9-19-35(23-25-14-15-30-31(20-25)37-24-36-30)32-22-29(33-38-32)28-13-8-12-27(21-28)26-10-4-3-5-11-26/h3-5,8,10-15,20-22H,1-2,6-7,9,16-19,23-24H2/p+1

AuxInfo 1/1/N:22,23,1,2,3,24,25,4,30,5,6,7,8,9,10,26,27,31,32,12,11,13,29,28,17,14,15,16,20,18,19,21,33,34,35,37,38,36/E:(1,2)(4,5)(6,7)(10,11)(16,17)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;;;d5s6;s7d11s14;d8s11;s9d12;s10;s12d18;s13s16;d13;;s22;s22;s23;s24;s25;;s17;;s30;s30;d20;s26s27s31;s21s29s32;s21s33;s18s28;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;/rC:-10.1625,4.9357,0;-10.195,5.9352,0;-9.2835,4.459,0;-6.7805,8.046,0;-9.3397,6.4633,0;-8.4282,4.9871,0;-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;-8.4519,5.9919,0;-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;-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;-10.588,4.673,0;-10.6355,6.1717,0;-9.2694,3.9592,0;-6.7968,8.5457,0;-9.3559,6.9631,0;-7.9887,4.7487,0;-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 CHEMBL111653_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p7.sdf

Formula	C₃₂H₃₆N₃O₃
MW	510.65
InChIKey	VSRBYCWNYRELSW-OCKLEAHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	9
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	2
XLogP3	0
XLogP	7.8
logP	7.1621
PSA	52.17
MR	156.248
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.13208
PM7_Total_Energy_ev	-5851.45733
PM7_Electronic_Energy_ev	-59315.0702
PM7_Dipole_Debye	17.93389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.808
PM7_LUMO_Energy_ev	-3.577
PM7_COSMO_Area_square_ang	510.38
PM7_COSMO_Volue_cubic_ang	648.74
PM7_Electron_Affinity_ev	3.577
PM7_Ionization_Energy_ev	10.808
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-7.1925
PM7_Electronigativity_ev	7.1925
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	7.154204985479187
OPENEYE_Name	~{N}-[3-(azepan-1-ium-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3-phenylphenyl)isoxazol-5-amine
SMILES	c1ccc(cc1)c2cccc(c2)c3cc(on3)N(Cc4ccc5c(c4)OCO5)CCC[NH+]6CCCCCC6
Canonical_SMILES	C1CCC[NH+](CC1)CCCN(c1onc(c1)c1cccc(c1)c1ccccc1)Cc1ccc2c(c1)OCO2
InChI	1/C32H35N3O3/c1-2-7-17-34(16-6-1)18-9-19-35(23-25-14-15-30-31(20-25)37-24-36-30)32-22-29(33-38-32)28-13-8-12-27(21-28)26-10-4-3-5-11-26/h3-5,8,10-15,20-22H,1-2,6-7,9,16-19,23-24H2/p+1/fC32H36N3O3/h34H/q+1
InChI_3D	1S/C32H35N3O3/c1-2-7-17-34(16-6-1)18-9-19-35(23-25-14-15-30-31(20-25)37-24-36-30)32-22-29(33-38-32)28-13-8-12-27(21-28)26-10-4-3-5-11-26/h3-5,8,10-15,20-22H,1-2,6-7,9,16-19,23-24H2/p+1
AuxInfo	1/1/N:22,23,1,2,3,24,25,4,30,5,6,7,8,9,10,26,27,31,32,12,11,13,29,28,17,14,15,16,20,18,19,21,33,34,35,37,38,36/E:(1,2)(4,5)(6,7)(10,11)(16,17)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;;;d5s6;s7d11s14;d8s11;s9d12;s10;s12d18;s13s16;d13;;s22;s22;s23;s24;s25;;s17;;s30;s30;d20;s26s27s31;s21s29s32;s21s33;s18s28;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;/rC:-10.1625,4.9357,0;-10.195,5.9352,0;-9.2835,4.459,0;-6.7805,8.046,0;-9.3397,6.4633,0;-8.4282,4.9871,0;-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;-8.4519,5.9919,0;-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;-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;-10.588,4.673,0;-10.6355,6.1717,0;-9.2694,3.9592,0;-6.7968,8.5457,0;-9.3559,6.9631,0;-7.9887,4.7487,0;-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	CHEMBL111653_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p7.sdf