CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111258_p0 (12244)

Formula C₂₇H₃₃N₃O₃

MW 447.58

InChIKey CDYMXRUWHVBUKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 5.5893

PSA 50.97

MR 134.815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.49708

PM7_Total_Energy_ev -5203.3438

PM7_Electronic_Energy_ev -48398.30985

PM7_Dipole_Debye 5.19997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 471.37

PM7_COSMO_Volue_cubic_ang 561.61

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.2545

PM7_Electronigativity_ev 4.2545

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 2.23273347107438

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

SMILES c1cc(ccc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)C

Canonical_SMILES Cc1ccc(cc1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1

InChI 1/C27H33N3O3/c1-21-7-10-23(11-8-21)24-18-27(33-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-22-9-12-25-26(17-22)32-20-31-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3

InChI_3D 1S/C27H33N3O3/c1-21-7-10-23(11-8-21)24-18-27(33-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-22-9-12-25-26(17-22)32-20-31-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3

AuxInfo 1/0/N:23,16,17,18,19,25,3,4,5,1,2,6,20,21,26,27,7,8,24,22,10,11,9,14,12,13,15,28,29,30,32,33,31/E:(2,3)(4,5)(7,8)(10,11)(13,14)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5d7;s6;s7d12;s8s9;d8;;s16;s16;s17;s18;s19;;s10;s11;;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;/rC:4.6162,7.6846,0;4.4119,5.9617,0;5.6144,7.5662,0;5.4101,5.8433,0;-1.1412,8.2197,0;-2.0039,8.7365,0;-2.0247,6.725,0;2.3479,6.2634,0;4.02,6.8817,0;6.0164,6.6449,0;-1.1516,7.2139,0;-2.8771,8.2376,0;-2.8875,7.2305,0;3.027,6.9995,0;1.4405,6.6835,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-4.432,7.75,0;7.0095,6.5272,0;-.2915,6.7038,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;2.5388,7.8741,0;.5218,2.194,0;.5687,6.1937,0;1.5537,7.6775,0;-3.8316,8.5585,0;-3.8484,6.9291,0;4.4183,8.1437,0;4.112,5.5615,0;5.9125,7.9676,0;5.606,5.3832,0;-.7049,8.4639,0;-1.9988,9.2365,0;-2.0295,6.225,0;2.4452,5.773,0;.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;-4.8001,8.0884,0;-4.807,7.4193,0;6.9506,6.0306,0;7.0683,7.0237,0;7.506,6.4683,0;-.5465,6.2738,0;-.0364,7.1339,0;1.0452,4.188,0;.0453,4.1997,0;1.0335,3.1881,0;.0335,3.1998,0;1.0569,5.1879,0;.057,5.1997,0;

Duplicates CHEMBL111258_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111258_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111258_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111258_p0.sdf

Formula	C₂₇H₃₃N₃O₃
MW	447.58
InChIKey	CDYMXRUWHVBUKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	5.5893
PSA	50.97
MR	134.815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.49708
PM7_Total_Energy_ev	-5203.3438
PM7_Electronic_Energy_ev	-48398.30985
PM7_Dipole_Debye	5.19997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	471.37
PM7_COSMO_Volue_cubic_ang	561.61
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.2545
PM7_Electronigativity_ev	4.2545
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	2.23273347107438
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(p-tolyl)isoxazol-5-amine
SMILES	c1cc(ccc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)C
Canonical_SMILES	Cc1ccc(cc1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1
InChI	1/C27H33N3O3/c1-21-7-10-23(11-8-21)24-18-27(33-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-22-9-12-25-26(17-22)32-20-31-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3
InChI_3D	1S/C27H33N3O3/c1-21-7-10-23(11-8-21)24-18-27(33-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-22-9-12-25-26(17-22)32-20-31-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3
AuxInfo	1/0/N:23,16,17,18,19,25,3,4,5,1,2,6,20,21,26,27,7,8,24,22,10,11,9,14,12,13,15,28,29,30,32,33,31/E:(2,3)(4,5)(7,8)(10,11)(13,14)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5d7;s6;s7d12;s8s9;d8;;s16;s16;s17;s18;s19;;s10;s11;;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;/rC:4.6162,7.6846,0;4.4119,5.9617,0;5.6144,7.5662,0;5.4101,5.8433,0;-1.1412,8.2197,0;-2.0039,8.7365,0;-2.0247,6.725,0;2.3479,6.2634,0;4.02,6.8817,0;6.0164,6.6449,0;-1.1516,7.2139,0;-2.8771,8.2376,0;-2.8875,7.2305,0;3.027,6.9995,0;1.4405,6.6835,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-4.432,7.75,0;7.0095,6.5272,0;-.2915,6.7038,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;2.5388,7.8741,0;.5218,2.194,0;.5687,6.1937,0;1.5537,7.6775,0;-3.8316,8.5585,0;-3.8484,6.9291,0;4.4183,8.1437,0;4.112,5.5615,0;5.9125,7.9676,0;5.606,5.3832,0;-.7049,8.4639,0;-1.9988,9.2365,0;-2.0295,6.225,0;2.4452,5.773,0;.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;-4.8001,8.0884,0;-4.807,7.4193,0;6.9506,6.0306,0;7.0683,7.0237,0;7.506,6.4683,0;-.5465,6.2738,0;-.0364,7.1339,0;1.0452,4.188,0;.0453,4.1997,0;1.0335,3.1881,0;.0335,3.1998,0;1.0569,5.1879,0;.057,5.1997,0;
Duplicates	CHEMBL111258_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111258_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111258_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111258_p0.sdf