CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04837_s0_p0 (5176)

Formula C₁₇H₂₀ClNO

MW 289.8

InChIKey WRCHFMBCVFFYEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 3.5276

PSA 23.47

MR 84.0738

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.48775

PM7_Total_Energy_ev -3105.93979

PM7_Electronic_Energy_ev -23512.43258

PM7_Dipole_Debye 1.41441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 302.3

PM7_COSMO_Volue_cubic_ang 358.6

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.3199282043709393

OPENEYE_Name (1~{R})-1-(2-chlorophenyl)-3-(dimethylamino)-1-phenyl-propan-1-ol

SMILES c1ccc(cc1)C(c2ccccc2Cl)(CCN(C)C)O

Canonical_SMILES CN(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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:40cCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHH/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;/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;-3.5,4.6264,0;-3.5,2.8944,0;-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;-3.933,4.3764,0;-3.067,4.8764,0;-3.75,5.0594,0;-3.933,3.1444,0;-3.067,2.6444,0;-3.75,2.4614,0;-1,3.2604,0;-1,4.2604,0;-2,4.2604,0;-2,3.2604,0;1.25,4.1934,0;

Duplicates DB04837_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p0.sdf

Formula	C₁₇H₂₀ClNO
MW	289.8
InChIKey	WRCHFMBCVFFYEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	3.5276
PSA	23.47
MR	84.0738
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.48775
PM7_Total_Energy_ev	-3105.93979
PM7_Electronic_Energy_ev	-23512.43258
PM7_Dipole_Debye	1.41441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	302.3
PM7_COSMO_Volue_cubic_ang	358.6
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.3199282043709393
OPENEYE_Name	(1~{R})-1-(2-chlorophenyl)-3-(dimethylamino)-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)C(c2ccccc2Cl)(CCN(C)C)O
Canonical_SMILES	CN(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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:40cCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHH/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;/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;-3.5,4.6264,0;-3.5,2.8944,0;-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;-3.933,4.3764,0;-3.067,4.8764,0;-3.75,5.0594,0;-3.933,3.1444,0;-3.067,2.6444,0;-3.75,2.4614,0;-1,3.2604,0;-1,4.2604,0;-2,4.2604,0;-2,3.2604,0;1.25,4.1934,0;
Duplicates	DB04837_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04837_s0_p0.sdf