CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00557_s0_p0 (597)

Formula C₂₁H₂₇ClN₂O₂

MW 374.91

InChIKey ZQDWXGKKHFNSQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 2.9317

PSA 35.94

MR 113.116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.92406

PM7_Total_Energy_ev -4172.20941

PM7_Electronic_Energy_ev -33677.95941

PM7_Dipole_Debye 4.22143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 410.54

PM7_COSMO_Volue_cubic_ang 466.69

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.4132569987169017

OPENEYE_Name 2-[2-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCCO

Canonical_SMILES OCCOCCN1CCN(CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1

InChI 1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2

InChI_3D 1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/t21-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,19,18,20,10,11,12,21,26,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;s17;;s19;s10s11;s13s14s17;s15s16s21;s19;s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1149,4.1301,0;3.1149,2.3951,0;4.1201,4.1301,0;4.1201,2.3951,0;.8674,5.0126,0;2.6174,3.2626,0;4.6278,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,-5.4976,0;.8674,-4.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-6.4976,0;.8674,-3.4976,0;5.6278,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8643,4.5627,0;2.8643,1.9625,0;4.3688,4.5638,0;4.3688,1.9614,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;1.3674,-5.4976,0;.3674,-5.4976,0;.3674,-4.4976,0;1.3674,-4.4976,0;.3674,3.2626,0;1.3004,-6.7476,0;

Duplicates DB00557_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p0.sdf

Formula	C₂₁H₂₇ClN₂O₂
MW	374.91
InChIKey	ZQDWXGKKHFNSQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	2.9317
PSA	35.94
MR	113.116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.92406
PM7_Total_Energy_ev	-4172.20941
PM7_Electronic_Energy_ev	-33677.95941
PM7_Dipole_Debye	4.22143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	410.54
PM7_COSMO_Volue_cubic_ang	466.69
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.4132569987169017
OPENEYE_Name	2-[2-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCCO
Canonical_SMILES	OCCOCCN1CCN(CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1
InChI	1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2
InChI_3D	1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/t21-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,19,18,20,10,11,12,21,26,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;s17;;s19;s10s11;s13s14s17;s15s16s21;s19;s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1149,4.1301,0;3.1149,2.3951,0;4.1201,4.1301,0;4.1201,2.3951,0;.8674,5.0126,0;2.6174,3.2626,0;4.6278,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,-5.4976,0;.8674,-4.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-6.4976,0;.8674,-3.4976,0;5.6278,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8643,4.5627,0;2.8643,1.9625,0;4.3688,4.5638,0;4.3688,1.9614,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;1.3674,-5.4976,0;.3674,-5.4976,0;.3674,-4.4976,0;1.3674,-4.4976,0;.3674,3.2626,0;1.3004,-6.7476,0;
Duplicates	DB00557_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p0.sdf