CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111101_p7 (12052)

Formula C₂₇H₃₄N₃O₃

MW 448.58

InChIKey IYBHMYBSVXWMHT-SDCXJEDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 71

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 6.23

logP 5.8035

PSA 52.17

MR 135.778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.0172

PM7_Total_Energy_ev -5210.69792

PM7_Electronic_Energy_ev -49516.42683

PM7_Dipole_Debye 19.8919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.831

PM7_LUMO_Energy_ev -3.668

PM7_COSMO_Area_square_ang 466.86

PM7_COSMO_Volue_cubic_ang 569.1

PM7_Electron_Affinity_ev 3.668

PM7_Ionization_Energy_ev 10.831

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -7.2495

PM7_Electronigativity_ev 7.2495

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 7.337044569314533

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

SMILES c1ccc(c(c1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCC[NH+]5CCCCCC5)C

Canonical_SMILES Cc1ccccc1c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1

InChI 1/C27H33N3O3/c1-21-9-4-5-10-23(21)24-18-27(33-28-24)30(16-8-15-29-13-6-2-3-7-14-29)19-22-11-12-25-26(17-22)32-20-31-25/h4-5,9-12,17-18H,2-3,6-8,13-16,19-20H2,1H3/p+1/fC27H34N3O3/h29H/q+1

InChI_3D 1S/C27H33N3O3/c1-21-9-4-5-10-23(21)24-18-27(33-28-24)30(16-8-15-29-13-6-2-3-7-14-29)19-22-11-12-25-26(17-22)32-20-31-25/h4-5,9-12,17-18H,2-3,6-8,13-16,19-20H2,1H3/p+1

AuxInfo 1/1/N:23,16,17,2,1,18,19,25,4,3,5,6,20,21,26,27,7,8,24,22,11,10,9,14,12,13,15,28,29,30,32,33,31/E:(2,3)(6,7)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s5d7;d4s9;s6;s7d12;s8s9;d8;;s16;s16;s17;s18;s19;;s11;s10;;s25;s25;d14;s20s21s26;s15s24s27;s15s28;s12s22;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:-6.7671,8.0439,0;-7.6203,7.5223,0;-5.886,7.571,0;-7.5921,6.5175,0;-2.2568,8.5913,0;-1.8821,9.5245,0;-.6495,7.9348,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-6.7107,6.0343,0;-.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;-6.6827,5.0347,0;-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;-6.7811,8.5437,0;-8.0598,7.7607,0;-5.4605,7.8336,0;-8.0187,6.2567,0;-2.752,8.5221,0;-2.1885,9.9196,0;-.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;-7.1825,5.0207,0;-6.1829,5.0487,0;-6.6686,4.5349,0;-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 CHEMBL111101_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p7.sdf

Formula	C₂₇H₃₄N₃O₃
MW	448.58
InChIKey	IYBHMYBSVXWMHT-SDCXJEDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	71
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	6.23
logP	5.8035
PSA	52.17
MR	135.778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.0172
PM7_Total_Energy_ev	-5210.69792
PM7_Electronic_Energy_ev	-49516.42683
PM7_Dipole_Debye	19.8919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.831
PM7_LUMO_Energy_ev	-3.668
PM7_COSMO_Area_square_ang	466.86
PM7_COSMO_Volue_cubic_ang	569.1
PM7_Electron_Affinity_ev	3.668
PM7_Ionization_Energy_ev	10.831
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-7.2495
PM7_Electronigativity_ev	7.2495
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	7.337044569314533
OPENEYE_Name	~{N}-[3-(azepan-1-ium-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(o-tolyl)isoxazol-5-amine
SMILES	c1ccc(c(c1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCC[NH+]5CCCCCC5)C
Canonical_SMILES	Cc1ccccc1c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1
InChI	1/C27H33N3O3/c1-21-9-4-5-10-23(21)24-18-27(33-28-24)30(16-8-15-29-13-6-2-3-7-14-29)19-22-11-12-25-26(17-22)32-20-31-25/h4-5,9-12,17-18H,2-3,6-8,13-16,19-20H2,1H3/p+1/fC27H34N3O3/h29H/q+1
InChI_3D	1S/C27H33N3O3/c1-21-9-4-5-10-23(21)24-18-27(33-28-24)30(16-8-15-29-13-6-2-3-7-14-29)19-22-11-12-25-26(17-22)32-20-31-25/h4-5,9-12,17-18H,2-3,6-8,13-16,19-20H2,1H3/p+1
AuxInfo	1/1/N:23,16,17,2,1,18,19,25,4,3,5,6,20,21,26,27,7,8,24,22,11,10,9,14,12,13,15,28,29,30,32,33,31/E:(2,3)(6,7)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s5d7;d4s9;s6;s7d12;s8s9;d8;;s16;s16;s17;s18;s19;;s11;s10;;s25;s25;d14;s20s21s26;s15s24s27;s15s28;s12s22;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:-6.7671,8.0439,0;-7.6203,7.5223,0;-5.886,7.571,0;-7.5921,6.5175,0;-2.2568,8.5913,0;-1.8821,9.5245,0;-.6495,7.9348,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-6.7107,6.0343,0;-.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;-6.6827,5.0347,0;-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;-6.7811,8.5437,0;-8.0598,7.7607,0;-5.4605,7.8336,0;-8.0187,6.2567,0;-2.752,8.5221,0;-2.1885,9.9196,0;-.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;-7.1825,5.0207,0;-6.1829,5.0487,0;-6.6686,4.5349,0;-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	CHEMBL111101_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p7.sdf