CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100872 (912)

Formula C₁₉H₁₇ClN₂O₃

MW 356.81

InChIKey ZTZJQNGSFIEXCG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.7263

PSA 71.19

MR 96.4979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.95905

PM7_Total_Energy_ev -4088.1097

PM7_Electronic_Energy_ev -30611.3462

PM7_Dipole_Debye 3.34374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 360.08

PM7_COSMO_Volue_cubic_ang 413.01

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 3.1211834247600048

OPENEYE_Name methyl (2~{S})-2-[(5-chloro-1~{H}-indole-2-carbonyl)amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)OC)NC(=O)c2cc3cc(ccc3[nH]2)Cl

Canonical_SMILES COC(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccccc1

InChI 1/C19H17ClN2O3/c1-25-19(24)17(9-12-5-3-2-4-6-12)22-18(23)16-11-13-10-14(20)7-8-15(13)21-16/h2-8,10-11,17,21H,9H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H17ClN2O3/c1-25-19(24)17(9-12-5-3-2-4-6-12)22-18(23)16-11-13-10-14(20)7-8-15(13)21-16/h2-8,10-11,17,21H,9H2,1H3,(H,22,23)/t17-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,7,6,18,8,9,11,10,13,12,14,19,15,16,25,20,21,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8s9;d4s5;s6d10;s7d8;d9;s14;;;s11;s16s18;s12s14;s15s19;d15;d16;s16s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s20;s21;/rC:9.7961,1.3687,0;9.2987,.5012,0;9.2986,2.2362,0;8.2935,.5011,0;8.2934,2.2361,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;7.7857,1.3686,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;5.7857,2.3685,0;6.6516,3.8685,0;6.7857,1.3685,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;4.9196,2.8684,0;6.6517,2.8685,0;-.8653,-.5013,0;10.2961,1.3687,0;9.5494,.0685,0;9.5492,2.6688,0;8.0448,.0674,0;8.0447,2.6698,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.1516,3.8685,0;6.1516,3.8685,0;6.6516,4.3685,0;6.7858,.8685,0;6.7857,1.8685,0;5.7858,.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates CHEMBL100872

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100872.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100872.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100872.sdf

Formula	C₁₉H₁₇ClN₂O₃
MW	356.81
InChIKey	ZTZJQNGSFIEXCG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.7263
PSA	71.19
MR	96.4979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.95905
PM7_Total_Energy_ev	-4088.1097
PM7_Electronic_Energy_ev	-30611.3462
PM7_Dipole_Debye	3.34374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	360.08
PM7_COSMO_Volue_cubic_ang	413.01
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	3.1211834247600048
OPENEYE_Name	methyl (2~{S})-2-[(5-chloro-1~{H}-indole-2-carbonyl)amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)OC)NC(=O)c2cc3cc(ccc3[nH]2)Cl
Canonical_SMILES	COC(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccccc1
InChI	1/C19H17ClN2O3/c1-25-19(24)17(9-12-5-3-2-4-6-12)22-18(23)16-11-13-10-14(20)7-8-15(13)21-16/h2-8,10-11,17,21H,9H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H17ClN2O3/c1-25-19(24)17(9-12-5-3-2-4-6-12)22-18(23)16-11-13-10-14(20)7-8-15(13)21-16/h2-8,10-11,17,21H,9H2,1H3,(H,22,23)/t17-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,7,6,18,8,9,11,10,13,12,14,19,15,16,25,20,21,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8s9;d4s5;s6d10;s7d8;d9;s14;;;s11;s16s18;s12s14;s15s19;d15;d16;s16s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s20;s21;/rC:9.7961,1.3687,0;9.2987,.5012,0;9.2986,2.2362,0;8.2935,.5011,0;8.2934,2.2361,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;7.7857,1.3686,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;5.7857,2.3685,0;6.6516,3.8685,0;6.7857,1.3685,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;4.9196,2.8684,0;6.6517,2.8685,0;-.8653,-.5013,0;10.2961,1.3687,0;9.5494,.0685,0;9.5492,2.6688,0;8.0448,.0674,0;8.0447,2.6698,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.1516,3.8685,0;6.1516,3.8685,0;6.6516,4.3685,0;6.7858,.8685,0;6.7857,1.8685,0;5.7858,.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	CHEMBL100872
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100872.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100872.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100872.sdf