CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104035_s0_p0 (4157)

Formula C₂₀H₂₃BrClNO₃

MW 440.76

InChIKey OTUBEIKPCDKCPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 4.7189

PSA 30.93

MR 111.247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.95719

PM7_Total_Energy_ev -4326.51407

PM7_Electronic_Energy_ev -37192.54257

PM7_Dipole_Debye 8.56999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 365.12

PM7_COSMO_Volue_cubic_ang 472.05

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.19385685483871

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

SMILES c1cc(ccc1CN2CCCOC(C2)COc3ccc(cc3OC)Cl)Br

Canonical_SMILES COc1cc(Cl)ccc1OC[C@H]1OCCCN(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

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/t18-/m0/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOClBrHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.3301,-2.6167,0;-2.8868,-1.8507,0;-5.6303,2.6924,0;-6.1226,3.5687,0;-1.7739,-3.5186,0;-3.3306,-2.7526,0;-4.61,4.4185,0;-1.8888,-1.7873,0;-4.6303,2.6835,0;-4.1177,3.5422,0;-5.615,4.4363,0;-2.7764,-3.5912,0;.6361,.776,0;;-1.6255,.8001,0;.4188,1.7552,0;-1.3907,1.7794,0;-1.8564,4.3784,0;-1.4473,-.8901,0;-3.1406,1.7999,0;-1.0058,.0072,0;-.484,2.2012,0;-2.3678,3.5191,0;-4.1405,1.8117,0;-6.1048,5.3081,0;-3.2179,-4.4884,0;-.8312,-2.5828,0;-3.1644,-1.4348,0;-5.8847,2.2619,0;-6.6226,3.5731,0;-1.4945,-3.9333,0;-3.8296,-2.7843,0;-4.3537,4.8478,0;1.0884,.9891,0;.9435,.3817,0;.448,-.222,0;-.1158,-.4864,0;-1.9412,.4124,0;-2.0737,1.0218,0;.5343,2.2417,0;.9188,1.7515,0;-1.4958,2.2682,0;-2.2861,4.6341,0;-1.4268,4.1227,0;-1.6008,4.8081,0;-1.8959,-.6693,0;-.9987,-1.1108,0;-3.1464,1.3,0;-3.1347,2.2999,0;

Duplicates CHEMBL104035_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p0.sdf

Formula	C₂₀H₂₃BrClNO₃
MW	440.76
InChIKey	OTUBEIKPCDKCPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	4.7189
PSA	30.93
MR	111.247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.95719
PM7_Total_Energy_ev	-4326.51407
PM7_Electronic_Energy_ev	-37192.54257
PM7_Dipole_Debye	8.56999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	365.12
PM7_COSMO_Volue_cubic_ang	472.05
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.19385685483871
OPENEYE_Name	(2~{S},4~{R})-4-[(4-bromophenyl)methyl]-2-[(4-chloro-2-methoxy-phenoxy)methyl]-1,4-oxazepane
SMILES	c1cc(ccc1CN2CCCOC(C2)COc3ccc(cc3OC)Cl)Br
Canonical_SMILES	COc1cc(Cl)ccc1OC[C@H]1OCCCN(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
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/t18-/m0/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOClBrHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.3301,-2.6167,0;-2.8868,-1.8507,0;-5.6303,2.6924,0;-6.1226,3.5687,0;-1.7739,-3.5186,0;-3.3306,-2.7526,0;-4.61,4.4185,0;-1.8888,-1.7873,0;-4.6303,2.6835,0;-4.1177,3.5422,0;-5.615,4.4363,0;-2.7764,-3.5912,0;.6361,.776,0;;-1.6255,.8001,0;.4188,1.7552,0;-1.3907,1.7794,0;-1.8564,4.3784,0;-1.4473,-.8901,0;-3.1406,1.7999,0;-1.0058,.0072,0;-.484,2.2012,0;-2.3678,3.5191,0;-4.1405,1.8117,0;-6.1048,5.3081,0;-3.2179,-4.4884,0;-.8312,-2.5828,0;-3.1644,-1.4348,0;-5.8847,2.2619,0;-6.6226,3.5731,0;-1.4945,-3.9333,0;-3.8296,-2.7843,0;-4.3537,4.8478,0;1.0884,.9891,0;.9435,.3817,0;.448,-.222,0;-.1158,-.4864,0;-1.9412,.4124,0;-2.0737,1.0218,0;.5343,2.2417,0;.9188,1.7515,0;-1.4958,2.2682,0;-2.2861,4.6341,0;-1.4268,4.1227,0;-1.6008,4.8081,0;-1.8959,-.6693,0;-.9987,-1.1108,0;-3.1464,1.3,0;-3.1347,2.2999,0;
Duplicates	CHEMBL104035_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104035_s0_p0.sdf