CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16909 (13206)

Formula C₁₄H₁₇ClN₂O₂

MW 280.75

InChIKey RKHCTAKUYDTFHE-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.4604

PSA 54.12

MR 76.9964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.00766

PM7_Total_Energy_ev -3179.06723

PM7_Electronic_Energy_ev -22351.61921

PM7_Dipole_Debye 5.09715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 289.49

PM7_COSMO_Volue_cubic_ang 339.27

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.558841628959276

OPENEYE_Name ~{N}-[(2~{R})-2-(6-chloro-5-methoxy-1~{H}-indol-3-yl)propyl]acetamide

SMILES c1c2c(c[nH]c2cc(c1OC)Cl)C(C)CNC(=O)C

Canonical_SMILES COc1cc2c(cc1Cl)[nH]cc2[C@H](CNC(=O)C)C

InChI 1/C14H17ClN2O2/c1-8(6-16-9(2)18)11-7-17-13-5-12(15)14(19-3)4-10(11)13/h4-5,7-8,17H,6H2,1-3H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H17ClN2O2/c1-8(6-16-9(2)18)11-7-17-13-5-12(15)14(19-3)4-10(11)13/h4-5,7-8,17H,6H2,1-3H3,(H,16,18)/t8-/m0/s1

AuxInfo 1/1/N:11,10,12,1,2,13,3,14,9,4,5,8,6,7,19,16,15,17,18/F:m/rA:36cCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;s2d7;;s9;;;;s5s11s13;s3s6;s9s13;d9;s7s12;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;0,1.0058,0;5.8798,-2.0281,0;5.6718,-3.0062,0;2.2834,-2.2858,0;-1.732,-.0025,0;4.1856,-1.6679,0;3.2345,-1.9769,0;2.6938,1.3169,0;5.1366,-1.3589,0;6.8308,-1.7191,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.1609,-3.1102,0;5.1827,-2.9023,0;5.5678,-3.4953,0;2.1289,-1.8103,0;2.4379,-2.7614,0;1.8079,-2.4403,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;4.3401,-2.1434,0;4.0311,-1.1924,0;3.389,-2.4524,0;2.8483,1.7924,0;5.2406,-.8699,0;

Duplicates DB16909

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16909.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16909.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16909.sdf

Formula	C₁₄H₁₇ClN₂O₂
MW	280.75
InChIKey	RKHCTAKUYDTFHE-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.4604
PSA	54.12
MR	76.9964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.00766
PM7_Total_Energy_ev	-3179.06723
PM7_Electronic_Energy_ev	-22351.61921
PM7_Dipole_Debye	5.09715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	289.49
PM7_COSMO_Volue_cubic_ang	339.27
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.558841628959276
OPENEYE_Name	~{N}-[(2~{R})-2-(6-chloro-5-methoxy-1~{H}-indol-3-yl)propyl]acetamide
SMILES	c1c2c(c[nH]c2cc(c1OC)Cl)C(C)CNC(=O)C
Canonical_SMILES	COc1cc2c(cc1Cl)[nH]cc2[C@H](CNC(=O)C)C
InChI	1/C14H17ClN2O2/c1-8(6-16-9(2)18)11-7-17-13-5-12(15)14(19-3)4-10(11)13/h4-5,7-8,17H,6H2,1-3H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H17ClN2O2/c1-8(6-16-9(2)18)11-7-17-13-5-12(15)14(19-3)4-10(11)13/h4-5,7-8,17H,6H2,1-3H3,(H,16,18)/t8-/m0/s1
AuxInfo	1/1/N:11,10,12,1,2,13,3,14,9,4,5,8,6,7,19,16,15,17,18/F:m/rA:36cCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;s2d7;;s9;;;;s5s11s13;s3s6;s9s13;d9;s7s12;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;0,1.0058,0;5.8798,-2.0281,0;5.6718,-3.0062,0;2.2834,-2.2858,0;-1.732,-.0025,0;4.1856,-1.6679,0;3.2345,-1.9769,0;2.6938,1.3169,0;5.1366,-1.3589,0;6.8308,-1.7191,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.1609,-3.1102,0;5.1827,-2.9023,0;5.5678,-3.4953,0;2.1289,-1.8103,0;2.4379,-2.7614,0;1.8079,-2.4403,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;4.3401,-2.1434,0;4.0311,-1.1924,0;3.389,-2.4524,0;2.8483,1.7924,0;5.2406,-.8699,0;
Duplicates	DB16909
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16909.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16909.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16909.sdf