CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104035_s0_p7 (4158)

Formula C₂₀H₂₄BrClNO₃

MW 441.77

InChIKey OTUBEIKPCDKCPU-NDFAFQQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 4.9331

PSA 32.13

MR 112.21

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.3391

PM7_Total_Energy_ev -4334.49331

PM7_Electronic_Energy_ev -37945.72859

PM7_Dipole_Debye 14.80271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.519

PM7_LUMO_Energy_ev -3.715

PM7_COSMO_Area_square_ang 367.54

PM7_COSMO_Volue_cubic_ang 473.58

PM7_Electron_Affinity_ev 3.715

PM7_Ionization_Energy_ev 11.519

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -7.617

PM7_Electronigativity_ev 7.617

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 7.434480907227063

OPENEYE_Name (2~{S},4~{R})-4-[(4-bromophenyl)methyl]-2-[(4-chloro-2-methoxy-phenoxy)methyl]-1,4-oxazepan-4-ium

SMILES c1cc(ccc1C[NH+]2CCCOC(C2)COc3ccc(cc3OC)Cl)Br

Canonical_SMILES COc1cc(Cl)ccc1OC[C@H]1OCCC[N@@H+](C1)Cc1ccc(cc1)Br

InChI 1/C20H23BrClNO3/c1-24-20-11-17(22)7-8-19(20)26-14-18-13-23(9-2-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3/p+1/fC20H24BrClNO3/h23H/q+1

InChI_3D 1S/C20H23BrClNO3/c1-24-20-11-17(22)7-8-19(20)26-14-18-13-23(9-2-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:18,13,1,2,5,6,4,3,14,16,7,19,15,20,8,12,11,17,9,10,26,25,21,23,22,24/E:(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOClBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s7d9;s4d7;s5d6;;s13;;s13;s15;;s8;s17;s14s15s19;s16s17;s10s18;s9s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:4.3008,-.6721,0;3.5303,-2.2266,0;3.2461,5.6837,0;4.2092,5.9716,0;5.2014,-1.1185,0;4.4309,-2.673,0;4.7062,4.3093,0;3.4698,-1.2284,0;3.018,4.71,0;3.7431,4.0214,0;4.9441,5.2859,0;5.271,-2.1212,0;-.6197,.7929,0;;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;4.2368,2.3612,0;2.5738,-.7843,0;1.8289,3.4507,0;1.0058,-.0072,0;.5218,2.194,0;3.5107,3.0488,0;2.0599,4.4236,0;5.9022,5.5723,0;6.167,-2.5653,0;4.2683,-.1731,0;3.1136,-2.503,0;2.8821,6.0264,0;4.3233,6.4584,0;5.6169,-.8403,0;4.4611,-3.1721,0;5.0687,3.965,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.9246,1.7443,0;4.5806,2.7242,0;3.893,1.9981,0;4.5998,2.0174,0;2.3517,-1.2323,0;2.7958,-.3364,0;1.3424,3.5662,0;2.3153,3.3352,0;.89,-.4936,0;

Duplicates CHEMBL104035_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p7.sdf

Formula	C₂₀H₂₄BrClNO₃
MW	441.77
InChIKey	OTUBEIKPCDKCPU-NDFAFQQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	4.9331
PSA	32.13
MR	112.21
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.3391
PM7_Total_Energy_ev	-4334.49331
PM7_Electronic_Energy_ev	-37945.72859
PM7_Dipole_Debye	14.80271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.519
PM7_LUMO_Energy_ev	-3.715
PM7_COSMO_Area_square_ang	367.54
PM7_COSMO_Volue_cubic_ang	473.58
PM7_Electron_Affinity_ev	3.715
PM7_Ionization_Energy_ev	11.519
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-7.617
PM7_Electronigativity_ev	7.617
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	7.434480907227063
OPENEYE_Name	(2~{S},4~{R})-4-[(4-bromophenyl)methyl]-2-[(4-chloro-2-methoxy-phenoxy)methyl]-1,4-oxazepan-4-ium
SMILES	c1cc(ccc1C[NH+]2CCCOC(C2)COc3ccc(cc3OC)Cl)Br
Canonical_SMILES	COc1cc(Cl)ccc1OC[C@H]1OCCC[N@@H+](C1)Cc1ccc(cc1)Br
InChI	1/C20H23BrClNO3/c1-24-20-11-17(22)7-8-19(20)26-14-18-13-23(9-2-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3/p+1/fC20H24BrClNO3/h23H/q+1
InChI_3D	1S/C20H23BrClNO3/c1-24-20-11-17(22)7-8-19(20)26-14-18-13-23(9-2-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:18,13,1,2,5,6,4,3,14,16,7,19,15,20,8,12,11,17,9,10,26,25,21,23,22,24/E:(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOClBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s7d9;s4d7;s5d6;;s13;;s13;s15;;s8;s17;s14s15s19;s16s17;s10s18;s9s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:4.3008,-.6721,0;3.5303,-2.2266,0;3.2461,5.6837,0;4.2092,5.9716,0;5.2014,-1.1185,0;4.4309,-2.673,0;4.7062,4.3093,0;3.4698,-1.2284,0;3.018,4.71,0;3.7431,4.0214,0;4.9441,5.2859,0;5.271,-2.1212,0;-.6197,.7929,0;;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;4.2368,2.3612,0;2.5738,-.7843,0;1.8289,3.4507,0;1.0058,-.0072,0;.5218,2.194,0;3.5107,3.0488,0;2.0599,4.4236,0;5.9022,5.5723,0;6.167,-2.5653,0;4.2683,-.1731,0;3.1136,-2.503,0;2.8821,6.0264,0;4.3233,6.4584,0;5.6169,-.8403,0;4.4611,-3.1721,0;5.0687,3.965,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.9246,1.7443,0;4.5806,2.7242,0;3.893,1.9981,0;4.5998,2.0174,0;2.3517,-1.2323,0;2.7958,-.3364,0;1.3424,3.5662,0;2.3153,3.3352,0;.89,-.4936,0;
Duplicates	CHEMBL104035_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p7.sdf