CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183700 (98482)

Formula C₁₉H₁₈ClN₃O₂

MW 355.82

InChIKey ZWRSRQRJFXUWQL-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.0482

PSA 57.36

MR 103.25

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.93736

PM7_Total_Energy_ev -3991.85562

PM7_Electronic_Energy_ev -28789.58538

PM7_Dipole_Debye 2.05032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.018

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 367.71

PM7_COSMO_Volue_cubic_ang 402.95

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 8.018

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 2.967457422324511

OPENEYE_Name 5-chloro-~{N}-(4-morpholinophenyl)-1~{H}-indole-2-carboxamide

SMILES c1cc(cc2c1[nH]c(c2)C(=O)Nc3ccc(cc3)N4CCOCC4)Cl

Canonical_SMILES Clc1ccc2c(c1)cc([nH]2)C(=O)Nc1ccc(cc1)N1CCOCC1

InChI 1/C19H18ClN3O2/c20-14-1-6-17-13(11-14)12-18(22-17)19(24)21-15-2-4-16(5-3-15)23-7-9-25-10-8-23/h1-6,11-12,22H,7-10H2,(H,21,24)/f/h21H

InChI_3D 1S/C19H18ClN3O2/c20-14-1-6-17-13(11-14)12-18(22-17)19(24)21-15-2-4-16(5-3-15)23-7-9-25-10-8-23/h1-6,11-12,22H,7-10H2,(H,21,24)

AuxInfo 1/1/N:6,4,5,2,3,1,16,17,18,19,7,8,9,13,12,11,10,14,15,25,22,20,21,23,24/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s7s8;s1d9;s2d3;s4d5;s6d7;d8;s14;;;s16;s17;s10s14;s11s16s17;s12s15;d15;s18s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:.868,1.5138,0;7.2987,.5011,0;7.2986,2.2361,0;6.2935,.501,0;6.2934,2.236,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;7.7961,1.3686,0;5.7857,1.3685,0;;3.2858,.5023,0;4.2858,.5024,0;9.2936,2.2362,0;9.2937,.5012,0;10.2988,2.2362,0;10.2989,.5012,0;2.6938,1.3169,0;8.7961,1.3686,0;4.7857,1.3684,0;4.7859,-.3636,0;10.8065,1.3688,0;-.8653,-.5013,0;.868,2.0138,0;7.5494,.0684,0;7.5492,2.6687,0;6.0448,.0672,0;6.0447,2.6697,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;8.8234,2.4062,0;9.3799,2.7287,0;9.3801,.0087,0;8.8235,.331,0;10.211,2.7285,0;10.768,2.4091,0;10.7681,.3284,0;10.2111,.009,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates ChEBI183700

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183700.sdf

Formula	C₁₉H₁₈ClN₃O₂
MW	355.82
InChIKey	ZWRSRQRJFXUWQL-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.0482
PSA	57.36
MR	103.25
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.93736
PM7_Total_Energy_ev	-3991.85562
PM7_Electronic_Energy_ev	-28789.58538
PM7_Dipole_Debye	2.05032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.018
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	367.71
PM7_COSMO_Volue_cubic_ang	402.95
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	8.018
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	2.967457422324511
OPENEYE_Name	5-chloro-~{N}-(4-morpholinophenyl)-1~{H}-indole-2-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2)C(=O)Nc3ccc(cc3)N4CCOCC4)Cl
Canonical_SMILES	Clc1ccc2c(c1)cc([nH]2)C(=O)Nc1ccc(cc1)N1CCOCC1
InChI	1/C19H18ClN3O2/c20-14-1-6-17-13(11-14)12-18(22-17)19(24)21-15-2-4-16(5-3-15)23-7-9-25-10-8-23/h1-6,11-12,22H,7-10H2,(H,21,24)/f/h21H
InChI_3D	1S/C19H18ClN3O2/c20-14-1-6-17-13(11-14)12-18(22-17)19(24)21-15-2-4-16(5-3-15)23-7-9-25-10-8-23/h1-6,11-12,22H,7-10H2,(H,21,24)
AuxInfo	1/1/N:6,4,5,2,3,1,16,17,18,19,7,8,9,13,12,11,10,14,15,25,22,20,21,23,24/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s7s8;s1d9;s2d3;s4d5;s6d7;d8;s14;;;s16;s17;s10s14;s11s16s17;s12s15;d15;s18s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:.868,1.5138,0;7.2987,.5011,0;7.2986,2.2361,0;6.2935,.501,0;6.2934,2.236,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;7.7961,1.3686,0;5.7857,1.3685,0;;3.2858,.5023,0;4.2858,.5024,0;9.2936,2.2362,0;9.2937,.5012,0;10.2988,2.2362,0;10.2989,.5012,0;2.6938,1.3169,0;8.7961,1.3686,0;4.7857,1.3684,0;4.7859,-.3636,0;10.8065,1.3688,0;-.8653,-.5013,0;.868,2.0138,0;7.5494,.0684,0;7.5492,2.6687,0;6.0448,.0672,0;6.0447,2.6697,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;8.8234,2.4062,0;9.3799,2.7287,0;9.3801,.0087,0;8.8235,.331,0;10.211,2.7285,0;10.768,2.4091,0;10.7681,.3284,0;10.2111,.009,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	ChEBI183700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183700.sdf