CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04837_s0_p7 (5177)

Formula C₁₇H₂₁ClNO

MW 290.81

InChIKey WRCHFMBCVFFYEQ-MNWLXRNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 2.1105

PSA 24.67

MR 85.3315

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.69795

PM7_Total_Energy_ev -3113.22304

PM7_Electronic_Energy_ev -23891.56522

PM7_Dipole_Debye 14.47785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.202

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 307.86

PM7_COSMO_Volue_cubic_ang 366.57

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 12.202

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -8.0365

PM7_Electronigativity_ev 8.0365

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 7.752410544952586

OPENEYE_Name [(3~{R})-3-(2-chlorophenyl)-3-hydroxy-3-phenyl-propyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccccc2Cl)(CC[NH+](C)C)O

Canonical_SMILES C[NH+](CC[C@](c1ccccc1Cl)(c1ccccc1)O)C

InChI 1/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3/p+1/fC17H21ClNO/h19H/q+1

InChI_3D 1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,15,16,10,11,12,17,20,18,19/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s15;s10s11s15;s13s14s16;s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,7.0105,0;-.0089,7.5155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,6.0104,0;.8631,7.0155,0;0,2.0104,0;0,5.5104,0;.872,6.0104,0;-3,2.7604,0;-4,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,3.7604,0;1,3.7604,0;1.7395,5.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,7.2592,0;-.0111,8.0155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,5.7598,0;1.2946,7.2681,0;-2.5,2.7604,0;-3.5,2.7604,0;-3,2.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;1.25,4.1934,0;-3,4.2604,0;

Duplicates DB04837_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p7.sdf

Formula	C₁₇H₂₁ClNO
MW	290.81
InChIKey	WRCHFMBCVFFYEQ-MNWLXRNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	2.1105
PSA	24.67
MR	85.3315
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.69795
PM7_Total_Energy_ev	-3113.22304
PM7_Electronic_Energy_ev	-23891.56522
PM7_Dipole_Debye	14.47785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.202
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	307.86
PM7_COSMO_Volue_cubic_ang	366.57
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	12.202
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-8.0365
PM7_Electronigativity_ev	8.0365
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	7.752410544952586
OPENEYE_Name	[(3~{R})-3-(2-chlorophenyl)-3-hydroxy-3-phenyl-propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2Cl)(CC[NH+](C)C)O
Canonical_SMILES	C[NH+](CC[C@](c1ccccc1Cl)(c1ccccc1)O)C
InChI	1/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3/p+1/fC17H21ClNO/h19H/q+1
InChI_3D	1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,15,16,10,11,12,17,20,18,19/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s15;s10s11s15;s13s14s16;s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,7.0105,0;-.0089,7.5155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,6.0104,0;.8631,7.0155,0;0,2.0104,0;0,5.5104,0;.872,6.0104,0;-3,2.7604,0;-4,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,3.7604,0;1,3.7604,0;1.7395,5.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,7.2592,0;-.0111,8.0155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,5.7598,0;1.2946,7.2681,0;-2.5,2.7604,0;-3.5,2.7604,0;-3,2.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;1.25,4.1934,0;-3,4.2604,0;
Duplicates	DB04837_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p7.sdf