CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110998_p7 (11915)

Formula C₂₈H₃₆N₃O₅

MW 494.61

InChIKey DDRMGODWPHQLKJ-MRQFAYFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 5.5123

PSA 70.63

MR 143.796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.91199

PM7_Total_Energy_ev -5950.33097

PM7_Electronic_Energy_ev -57253.14626

PM7_Dipole_Debye 17.4662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.425

PM7_LUMO_Energy_ev -3.526

PM7_COSMO_Area_square_ang 503.88

PM7_COSMO_Volue_cubic_ang 608.05

PM7_Electron_Affinity_ev 3.526

PM7_Ionization_Energy_ev 10.425

PM7_Energy_Gap_ev 6.899

PM7_Global_Hardness_ev 3.4495

PM7_Global_Softness_ev 0.2898970865342803

PM7_Chemical_Potential_ev -6.9755

PM7_Electronigativity_ev 6.9755

PM7_Back_Donation_Energy_ev -0.862375

PM7_Electrophilicity_ev 7.052848275112335

OPENEYE_Name ~{N}-[3-(azepan-1-ium-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)CCC[NH+]5CCCCCC5)OC)OC

Canonical_SMILES COc1ccc(cc1OC)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1

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/p+1/fC28H36N3O5/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.485,10.0268,0;-4.9937,6.4631,0;-5.9905,6.3298,0;1.3328,10.5571,0;1.4009,8.5531,0;-4.7534,4.7435,0;-1.0458,7.1068,0;.5145,9.0272,0;-4.3752,5.6699,0;-6.3626,5.3955,0;-5.7433,4.6014,0;2.2192,10.083,0;2.2577,9.0786,0;-.9732,8.1057,0;-2.0173,6.8701,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-7.275,4.0453,0;3.0316,11.6127,0;3.9889,9.1348,0;-3.3846,5.8068,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-1.8999,8.4856,0;.5218,2.194,0;-2.394,5.9437,0;-2.548,7.7181,0;-7.3092,5.0517,0;-6.3072,3.7669,0;3.067,10.6134,0;3.1395,8.607,0;.0441,10.2626,0;-4.8046,6.926,0;-6.298,6.7241,0;1.3159,11.0568,0;1.4156,8.0533,0;-4.4457,4.3494,0;-.664,6.7839,0;.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;-7.7738,4.0807,0;-7.3623,3.553,0;2.5319,11.595,0;3.5313,11.6304,0;3.0139,12.1124,0;3.7249,9.5595,0;4.2528,8.7101,0;4.4135,9.3987,0;-3.3161,5.3116,0;-3.453,6.3021,0;-.7716,4.6718,0;-1.561,4.058,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.3854,5.4613,0;-2.1749,4.8474,0;.8379,2.5814,0;

Duplicates CHEMBL110998_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p7.sdf

Formula	C₂₈H₃₆N₃O₅
MW	494.61
InChIKey	DDRMGODWPHQLKJ-MRQFAYFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	5.5123
PSA	70.63
MR	143.796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.91199
PM7_Total_Energy_ev	-5950.33097
PM7_Electronic_Energy_ev	-57253.14626
PM7_Dipole_Debye	17.4662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.425
PM7_LUMO_Energy_ev	-3.526
PM7_COSMO_Area_square_ang	503.88
PM7_COSMO_Volue_cubic_ang	608.05
PM7_Electron_Affinity_ev	3.526
PM7_Ionization_Energy_ev	10.425
PM7_Energy_Gap_ev	6.899
PM7_Global_Hardness_ev	3.4495
PM7_Global_Softness_ev	0.2898970865342803
PM7_Chemical_Potential_ev	-6.9755
PM7_Electronigativity_ev	6.9755
PM7_Back_Donation_Energy_ev	-0.862375
PM7_Electrophilicity_ev	7.052848275112335
OPENEYE_Name	~{N}-[3-(azepan-1-ium-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)CCC[NH+]5CCCCCC5)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1
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/p+1/fC28H36N3O5/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.485,10.0268,0;-4.9937,6.4631,0;-5.9905,6.3298,0;1.3328,10.5571,0;1.4009,8.5531,0;-4.7534,4.7435,0;-1.0458,7.1068,0;.5145,9.0272,0;-4.3752,5.6699,0;-6.3626,5.3955,0;-5.7433,4.6014,0;2.2192,10.083,0;2.2577,9.0786,0;-.9732,8.1057,0;-2.0173,6.8701,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-7.275,4.0453,0;3.0316,11.6127,0;3.9889,9.1348,0;-3.3846,5.8068,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-1.8999,8.4856,0;.5218,2.194,0;-2.394,5.9437,0;-2.548,7.7181,0;-7.3092,5.0517,0;-6.3072,3.7669,0;3.067,10.6134,0;3.1395,8.607,0;.0441,10.2626,0;-4.8046,6.926,0;-6.298,6.7241,0;1.3159,11.0568,0;1.4156,8.0533,0;-4.4457,4.3494,0;-.664,6.7839,0;.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;-7.7738,4.0807,0;-7.3623,3.553,0;2.5319,11.595,0;3.5313,11.6304,0;3.0139,12.1124,0;3.7249,9.5595,0;4.2528,8.7101,0;4.4135,9.3987,0;-3.3161,5.3116,0;-3.453,6.3021,0;-.7716,4.6718,0;-1.561,4.058,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.3854,5.4613,0;-2.1749,4.8474,0;.8379,2.5814,0;
Duplicates	CHEMBL110998_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110998_p7.sdf