CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105181_s0_p7 (5380)

Formula C₂₁H₂₆Cl₂NO₃

MW 411.35

InChIKey UQZRGJCMXCCCFJ-AZSDZIIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

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 5.24

logP 5.2141

PSA 32.13

MR 114.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.67371

PM7_Total_Energy_ev -4529.13248

PM7_Electronic_Energy_ev -40702.92866

PM7_Dipole_Debye 13.54535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.474

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 374.98

PM7_COSMO_Volue_cubic_ang 487.94

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 11.474

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -7.6

PM7_Electronigativity_ev 7.6

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 7.454827052142488

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

SMILES c1cc(ccc1C[NH+]2CCCOC(C2)COc3ccc(cc3OCC)Cl)Cl

Canonical_SMILES CCOc1cc(Cl)ccc1OC[C@H]1OCCC[N@@H+](C1)Cc1ccc(cc1)Cl

InChI 1/C21H25Cl2NO3/c1-2-25-21-12-18(23)8-9-20(21)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3/p+1/fC21H26Cl2NO3/h24H/q+1

InChI_3D 1S/C21H25Cl2NO3/c1-2-25-21-12-18(23)8-9-20(21)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:18,21,13,1,2,4,5,6,3,14,16,7,19,15,20,8,11,12,17,9,10,26,27,22,25,23,24/E:(4,5)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s13;;s13;s15;;s8;s17;s18;s14s15s19;s16s17;s9s20;s10s21;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;s21;s22;/rC:4.3008,-.6721,0;3.5303,-2.2266,0;3.7431,4.0214,0;5.2014,-1.1185,0;4.4309,-2.673,0;4.7062,4.3093,0;4.2092,5.9716,0;3.4698,-1.2284,0;3.018,4.71,0;3.2461,5.6837,0;5.271,-2.1212,0;4.9441,5.2859,0;-.6197,.7929,0;;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.6027,5.7935,0;2.5738,-.7843,0;1.8289,3.4507,0;1.5604,6.0814,0;1.0058,-.0072,0;.5218,2.194,0;2.0599,4.4236,0;2.5181,6.3692,0;6.167,-2.5653,0;5.9022,5.5723,0;4.2683,-.1731,0;3.1136,-2.503,0;3.6269,3.5351,0;5.6169,-.8403,0;4.4611,-3.1721,0;5.0687,3.965,0;4.3233,6.4584,0;-.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;.7466,5.3147,0;.4588,6.2724,0;.1238,5.6496,0;2.3517,-1.2323,0;2.7958,-.3364,0;1.3424,3.5662,0;2.3153,3.3352,0;1.4165,6.5602,0;1.7043,5.6025,0;.89,-.4936,0;

Duplicates CHEMBL105181_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p7.sdf

Formula	C₂₁H₂₆Cl₂NO₃
MW	411.35
InChIKey	UQZRGJCMXCCCFJ-AZSDZIIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
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	5.24
logP	5.2141
PSA	32.13
MR	114.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.67371
PM7_Total_Energy_ev	-4529.13248
PM7_Electronic_Energy_ev	-40702.92866
PM7_Dipole_Debye	13.54535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.474
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	374.98
PM7_COSMO_Volue_cubic_ang	487.94
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	11.474
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-7.6
PM7_Electronigativity_ev	7.6
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	7.454827052142488
OPENEYE_Name	(2~{S},4~{R})-2-[(4-chloro-2-ethoxy-phenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-ium
SMILES	c1cc(ccc1C[NH+]2CCCOC(C2)COc3ccc(cc3OCC)Cl)Cl
Canonical_SMILES	CCOc1cc(Cl)ccc1OC[C@H]1OCCC[N@@H+](C1)Cc1ccc(cc1)Cl
InChI	1/C21H25Cl2NO3/c1-2-25-21-12-18(23)8-9-20(21)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3/p+1/fC21H26Cl2NO3/h24H/q+1
InChI_3D	1S/C21H25Cl2NO3/c1-2-25-21-12-18(23)8-9-20(21)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:18,21,13,1,2,4,5,6,3,14,16,7,19,15,20,8,11,12,17,9,10,26,27,22,25,23,24/E:(4,5)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s13;;s13;s15;;s8;s17;s18;s14s15s19;s16s17;s9s20;s10s21;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;s21;s22;/rC:4.3008,-.6721,0;3.5303,-2.2266,0;3.7431,4.0214,0;5.2014,-1.1185,0;4.4309,-2.673,0;4.7062,4.3093,0;4.2092,5.9716,0;3.4698,-1.2284,0;3.018,4.71,0;3.2461,5.6837,0;5.271,-2.1212,0;4.9441,5.2859,0;-.6197,.7929,0;;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.6027,5.7935,0;2.5738,-.7843,0;1.8289,3.4507,0;1.5604,6.0814,0;1.0058,-.0072,0;.5218,2.194,0;2.0599,4.4236,0;2.5181,6.3692,0;6.167,-2.5653,0;5.9022,5.5723,0;4.2683,-.1731,0;3.1136,-2.503,0;3.6269,3.5351,0;5.6169,-.8403,0;4.4611,-3.1721,0;5.0687,3.965,0;4.3233,6.4584,0;-.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;.7466,5.3147,0;.4588,6.2724,0;.1238,5.6496,0;2.3517,-1.2323,0;2.7958,-.3364,0;1.3424,3.5662,0;2.3153,3.3352,0;1.4165,6.5602,0;1.7043,5.6025,0;.89,-.4936,0;
Duplicates	CHEMBL105181_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p7.sdf