CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104801_s0_p7 (4999)

Formula C₂₁H₂₇ClNO₃

MW 376.9

InChIKey WWZLRPNFHINDPG-ZGUXPWIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

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 0

XLogP3 0

XLogP 4.63

logP 4.5607

PSA 32.13

MR 109.317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.5184

PM7_Total_Energy_ev -4275.66145

PM7_Electronic_Energy_ev -38422.15878

PM7_Dipole_Debye 9.53523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.376

PM7_LUMO_Energy_ev -3.654

PM7_COSMO_Area_square_ang 357.17

PM7_COSMO_Volue_cubic_ang 465.9

PM7_Electron_Affinity_ev 3.654

PM7_Ionization_Energy_ev 11.376

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -7.515

PM7_Electronigativity_ev 7.515

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 7.313548951048951

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

SMILES c1ccc(c(c1)OCC2C[NH+](CCCO2)Cc3ccc(cc3)Cl)OCC

Canonical_SMILES CCOc1ccccc1OC[C@H]1OCCC[N@@H+](C1)Cc1ccc(cc1)Cl

InChI 1/C21H26ClNO3/c1-2-24-20-6-3-4-7-21(20)26-16-19-15-23(12-5-13-25-19)14-17-8-10-18(22)11-9-17/h3-4,6-11,19H,2,5,12-16H2,1H3/p+1/fC21H27ClNO3/h23H/q+1

InChI_3D 1S/C21H26ClNO3/c1-2-24-20-6-3-4-7-21(20)26-16-19-15-23(12-5-13-25-19)14-17-8-10-18(22)11-9-17/h3-4,6-11,19H,2,5,12-16H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:18,21,2,1,13,6,5,3,4,7,8,14,16,19,15,20,9,12,17,11,10,26,22,25,23,24/E:(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;;s13;s15;;s9;s17;s18;s14s15s19;s16s17;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:4.705,4.3042,0;4.9417,5.2758,0;4.3008,-.6721,0;3.5303,-2.2266,0;3.7468,4.0178,0;4.2128,5.968,0;5.2014,-1.1185,0;4.4309,-2.673,0;3.4698,-1.2284,0;3.018,4.71,0;3.2473,5.6887,0;5.271,-2.1212,0;-.6197,.7929,0;;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;2.9899,8.3219,0;2.5738,-.7843,0;1.8289,3.4507,0;2.7561,7.3496,0;1.0058,-.0072,0;.5218,2.194,0;2.0599,4.4236,0;2.5222,6.3774,0;6.167,-2.5653,0;5.0675,3.9598,0;5.4213,5.4169,0;4.2683,-.1731,0;3.1136,-2.503,0;3.6306,3.5315,0;4.3312,6.4538,0;5.6169,-.8403,0;4.4611,-3.1721,0;-.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;3.4761,8.205,0;2.5038,8.4388,0;3.1069,8.808,0;2.3517,-1.2323,0;2.7958,-.3364,0;1.3424,3.5662,0;2.3153,3.3352,0;2.2699,7.4666,0;3.2422,7.2327,0;.89,-.4936,0;

Duplicates CHEMBL104801_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p7.sdf

Formula	C₂₁H₂₇ClNO₃
MW	376.9
InChIKey	WWZLRPNFHINDPG-ZGUXPWIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
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	0
XLogP3	0
XLogP	4.63
logP	4.5607
PSA	32.13
MR	109.317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.5184
PM7_Total_Energy_ev	-4275.66145
PM7_Electronic_Energy_ev	-38422.15878
PM7_Dipole_Debye	9.53523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.376
PM7_LUMO_Energy_ev	-3.654
PM7_COSMO_Area_square_ang	357.17
PM7_COSMO_Volue_cubic_ang	465.9
PM7_Electron_Affinity_ev	3.654
PM7_Ionization_Energy_ev	11.376
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-7.515
PM7_Electronigativity_ev	7.515
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	7.313548951048951
OPENEYE_Name	(2~{S},4~{R})-4-[(4-chlorophenyl)methyl]-2-[(2-ethoxyphenoxy)methyl]-1,4-oxazepan-4-ium
SMILES	c1ccc(c(c1)OCC2C[NH+](CCCO2)Cc3ccc(cc3)Cl)OCC
Canonical_SMILES	CCOc1ccccc1OC[C@H]1OCCC[N@@H+](C1)Cc1ccc(cc1)Cl
InChI	1/C21H26ClNO3/c1-2-24-20-6-3-4-7-21(20)26-16-19-15-23(12-5-13-25-19)14-17-8-10-18(22)11-9-17/h3-4,6-11,19H,2,5,12-16H2,1H3/p+1/fC21H27ClNO3/h23H/q+1
InChI_3D	1S/C21H26ClNO3/c1-2-24-20-6-3-4-7-21(20)26-16-19-15-23(12-5-13-25-19)14-17-8-10-18(22)11-9-17/h3-4,6-11,19H,2,5,12-16H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:18,21,2,1,13,6,5,3,4,7,8,14,16,19,15,20,9,12,17,11,10,26,22,25,23,24/E:(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;;s13;s15;;s9;s17;s18;s14s15s19;s16s17;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:4.705,4.3042,0;4.9417,5.2758,0;4.3008,-.6721,0;3.5303,-2.2266,0;3.7468,4.0178,0;4.2128,5.968,0;5.2014,-1.1185,0;4.4309,-2.673,0;3.4698,-1.2284,0;3.018,4.71,0;3.2473,5.6887,0;5.271,-2.1212,0;-.6197,.7929,0;;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;2.9899,8.3219,0;2.5738,-.7843,0;1.8289,3.4507,0;2.7561,7.3496,0;1.0058,-.0072,0;.5218,2.194,0;2.0599,4.4236,0;2.5222,6.3774,0;6.167,-2.5653,0;5.0675,3.9598,0;5.4213,5.4169,0;4.2683,-.1731,0;3.1136,-2.503,0;3.6306,3.5315,0;4.3312,6.4538,0;5.6169,-.8403,0;4.4611,-3.1721,0;-.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;3.4761,8.205,0;2.5038,8.4388,0;3.1069,8.808,0;2.3517,-1.2323,0;2.7958,-.3364,0;1.3424,3.5662,0;2.3153,3.3352,0;2.2699,7.4666,0;3.2422,7.2327,0;.89,-.4936,0;
Duplicates	CHEMBL104801_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p7.sdf