CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07315 (6730)

Formula C₁₇H₁₅ClN₂O₃

MW 330.77

InChIKey SHCHFGSUYJUEBR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.1723

PSA 85.35

MR 89.6195

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.97795

PM7_Total_Energy_ev -3815.29024

PM7_Electronic_Energy_ev -25637.57354

PM7_Dipole_Debye 0.95249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 342.32

PM7_COSMO_Volue_cubic_ang 369.99

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 3.339377566539924

OPENEYE_Name 5-chloro-~{N}-[4-[(1~{R})-1,2-dihydroxyethyl]phenyl]-1~{H}-indole-2-carboxamide

SMILES c1cc(ccc1C(CO)O)NC(=O)c2cc3cc(ccc3[nH]2)Cl

Canonical_SMILES OC[C@@H](c1ccc(cc1)NC(=O)c1cc2c([nH]1)ccc(c2)Cl)O

InChI 1/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/f/h19H

InChI_3D 1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1

AuxInfo 1/1/N:1,2,6,4,5,3,7,8,16,10,9,13,12,11,14,17,15,23,19,18,21,22,20/E:(1,2)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7s8;s1d2;s3d9;s4d5;s6d7;d8;s14;;s10s16;s11s14;s12s15;d15;s16;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s18;s19;s21;s22;/rC:7.2987,.5011,0;7.2986,2.2361,0;.868,1.5138,0;6.2935,.501,0;6.2934,2.236,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;7.7961,1.3686,0;1.736,1.0058,0;5.7857,1.3685,0;;3.2858,.5023,0;4.2858,.5024,0;9.7961,1.3687,0;8.7961,1.3686,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;10.7961,1.3688,0;8.7961,2.3686,0;-.8653,-.5013,0;7.5494,.0684,0;7.5492,2.6687,0;.868,2.0138,0;6.0448,.0672,0;6.0447,2.6697,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;9.7961,1.8687,0;9.7962,.8687,0;8.7962,.8686,0;2.8483,1.7924,0;4.5357,1.8014,0;11.0461,1.8018,0;9.2291,2.6187,0;

Duplicates DB07315

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07315.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07315.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07315.sdf

Formula	C₁₇H₁₅ClN₂O₃
MW	330.77
InChIKey	SHCHFGSUYJUEBR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.1723
PSA	85.35
MR	89.6195
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.97795
PM7_Total_Energy_ev	-3815.29024
PM7_Electronic_Energy_ev	-25637.57354
PM7_Dipole_Debye	0.95249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	342.32
PM7_COSMO_Volue_cubic_ang	369.99
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	3.339377566539924
OPENEYE_Name	5-chloro-~{N}-[4-[(1~{R})-1,2-dihydroxyethyl]phenyl]-1~{H}-indole-2-carboxamide
SMILES	c1cc(ccc1C(CO)O)NC(=O)c2cc3cc(ccc3[nH]2)Cl
Canonical_SMILES	OC[C@@H](c1ccc(cc1)NC(=O)c1cc2c([nH]1)ccc(c2)Cl)O
InChI	1/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/f/h19H
InChI_3D	1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1
AuxInfo	1/1/N:1,2,6,4,5,3,7,8,16,10,9,13,12,11,14,17,15,23,19,18,21,22,20/E:(1,2)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7s8;s1d2;s3d9;s4d5;s6d7;d8;s14;;s10s16;s11s14;s12s15;d15;s16;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s18;s19;s21;s22;/rC:7.2987,.5011,0;7.2986,2.2361,0;.868,1.5138,0;6.2935,.501,0;6.2934,2.236,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;7.7961,1.3686,0;1.736,1.0058,0;5.7857,1.3685,0;;3.2858,.5023,0;4.2858,.5024,0;9.7961,1.3687,0;8.7961,1.3686,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;10.7961,1.3688,0;8.7961,2.3686,0;-.8653,-.5013,0;7.5494,.0684,0;7.5492,2.6687,0;.868,2.0138,0;6.0448,.0672,0;6.0447,2.6697,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;9.7961,1.8687,0;9.7962,.8687,0;8.7962,.8686,0;2.8483,1.7924,0;4.5357,1.8014,0;11.0461,1.8018,0;9.2291,2.6187,0;
Duplicates	DB07315
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07315.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07315.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07315.sdf