CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195446_t0 (2538167)

Formula C₂₄H₂₀ClN₃O₃

MW 433.89

InChIKey RSFLNIBPQSKXKC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 6.0258

PSA 94.55

MR 121.913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.49743

PM7_Total_Energy_ev -4925.92146

PM7_Electronic_Energy_ev -44222.52172

PM7_Dipole_Debye 4.49163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 379.05

PM7_COSMO_Volue_cubic_ang 515.52

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 7.148

PM7_Global_Hardness_ev 3.574

PM7_Global_Softness_ev 0.27979854504756574

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -0.8935

PM7_Electrophilicity_ev 3.251544627867935

OPENEYE_Name ~{N}-[(2~{S})-2-(2-chlorophenyl)-2-(1~{H}-indol-3-yl)ethyl]-2-(4-nitrophenyl)acetamide

SMILES c1ccc2c(c1)c(c[nH]2)C(c3ccccc3Cl)CNC(=O)Cc4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O=C(Cc1ccc(cc1)[N](=O)O)NC[C@@H](c1c[nH]c2c1cccc2)c1ccccc1Cl

InChI 1/C24H20ClN3O3/c25-22-7-3-1-5-18(22)20(21-14-26-23-8-4-2-6-19(21)23)15-27-24(29)13-16-9-11-17(12-10-16)28(30)31/h1-12,14,20,26H,13,15H2,(H,27,29)/f/h27H

InChI_3D 1S/C24H21ClN3O3/c25-22-7-3-1-5-18(22)20(21-14-26-23-8-4-2-6-19(21)23)15-27-24(29)13-16-9-11-17(12-10-16)28(30)31/h1-12,14,20,26H,13,15H2,(H,27,29)(H,30,31)/t20-/m1/s1

AuxInfo 1/1/N:2,1,4,3,6,5,12,9,7,8,10,11,22,13,23,15,19,16,14,24,17,20,18,21,31,25,26,27,29,28,30/E:(9,10)(11,12)(30,31)/F:m/E:m/CRV:28.5/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;d7;s8;s4;;d5;s7d8;d6;d13s14;d9s14;s10d11;d12s16;;s15s21;;s16s17s23;s13s18;s21s23;s19;s27;d21;d27;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s25;s26;/rC:;5.0681,-4.7985,0;0,1.0058,0;4.4032,-5.5455,0;.868,-.4978,0;4.759,-3.8474,0;8.5231,-2.0815,0;7.987,-.4314,0;.868,1.5138,0;9.4791,-1.7709,0;8.943,-.1208,0;3.4194,-5.3394,0;3.2858,.5023,0;1.736,-.0012,0;7.7819,-1.4102,0;3.7752,-3.6413,0;2.6938,-.3125,0;1.736,1.0058,0;9.6939,-.789,0;3.1004,-4.3862,0;5.8798,-2.0281,0;6.8308,-1.7191,0;4.1856,-1.6679,0;3.2345,-1.9769,0;2.6938,1.3169,0;5.1366,-1.3589,0;10.645,-.48,0;11.3881,-1.1492,0;5.6718,-3.0062,0;10.853,.4981,0;2.1216,-4.1811,0;-.4327,-.2506,0;5.5574,-4.901,0;-.4337,1.2545,0;4.5598,-6.0204,0;.8677,-.9978,0;5.0931,-3.4753,0;8.4184,-2.5704,0;7.615,-.0974,0;.868,2.0138,0;9.8497,-2.1066,0;9.0456,.3686,0;3.087,-5.7129,0;3.7858,.5023,0;6.6763,-1.2436,0;6.9853,-2.1947,0;4.3401,-2.1434,0;4.0311,-1.1924,0;2.759,-2.1314,0;2.8483,1.7924,0;5.2406,-.8699,0;

Duplicates CHEMBL5195446_t0;CHEMBL5195446_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195446_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195446_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195446_t0.sdf

Formula	C₂₄H₂₀ClN₃O₃
MW	433.89
InChIKey	RSFLNIBPQSKXKC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	6.0258
PSA	94.55
MR	121.913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.49743
PM7_Total_Energy_ev	-4925.92146
PM7_Electronic_Energy_ev	-44222.52172
PM7_Dipole_Debye	4.49163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	379.05
PM7_COSMO_Volue_cubic_ang	515.52
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	7.148
PM7_Global_Hardness_ev	3.574
PM7_Global_Softness_ev	0.27979854504756574
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-0.8935
PM7_Electrophilicity_ev	3.251544627867935
OPENEYE_Name	~{N}-[(2~{S})-2-(2-chlorophenyl)-2-(1~{H}-indol-3-yl)ethyl]-2-(4-nitrophenyl)acetamide
SMILES	c1ccc2c(c1)c(c[nH]2)C(c3ccccc3Cl)CNC(=O)Cc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O=C(Cc1ccc(cc1)[N](=O)O)NC[C@@H](c1c[nH]c2c1cccc2)c1ccccc1Cl
InChI	1/C24H20ClN3O3/c25-22-7-3-1-5-18(22)20(21-14-26-23-8-4-2-6-19(21)23)15-27-24(29)13-16-9-11-17(12-10-16)28(30)31/h1-12,14,20,26H,13,15H2,(H,27,29)/f/h27H
InChI_3D	1S/C24H21ClN3O3/c25-22-7-3-1-5-18(22)20(21-14-26-23-8-4-2-6-19(21)23)15-27-24(29)13-16-9-11-17(12-10-16)28(30)31/h1-12,14,20,26H,13,15H2,(H,27,29)(H,30,31)/t20-/m1/s1
AuxInfo	1/1/N:2,1,4,3,6,5,12,9,7,8,10,11,22,13,23,15,19,16,14,24,17,20,18,21,31,25,26,27,29,28,30/E:(9,10)(11,12)(30,31)/F:m/E:m/CRV:28.5/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;d7;s8;s4;;d5;s7d8;d6;d13s14;d9s14;s10d11;d12s16;;s15s21;;s16s17s23;s13s18;s21s23;s19;s27;d21;d27;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s25;s26;/rC:;5.0681,-4.7985,0;0,1.0058,0;4.4032,-5.5455,0;.868,-.4978,0;4.759,-3.8474,0;8.5231,-2.0815,0;7.987,-.4314,0;.868,1.5138,0;9.4791,-1.7709,0;8.943,-.1208,0;3.4194,-5.3394,0;3.2858,.5023,0;1.736,-.0012,0;7.7819,-1.4102,0;3.7752,-3.6413,0;2.6938,-.3125,0;1.736,1.0058,0;9.6939,-.789,0;3.1004,-4.3862,0;5.8798,-2.0281,0;6.8308,-1.7191,0;4.1856,-1.6679,0;3.2345,-1.9769,0;2.6938,1.3169,0;5.1366,-1.3589,0;10.645,-.48,0;11.3881,-1.1492,0;5.6718,-3.0062,0;10.853,.4981,0;2.1216,-4.1811,0;-.4327,-.2506,0;5.5574,-4.901,0;-.4337,1.2545,0;4.5598,-6.0204,0;.8677,-.9978,0;5.0931,-3.4753,0;8.4184,-2.5704,0;7.615,-.0974,0;.868,2.0138,0;9.8497,-2.1066,0;9.0456,.3686,0;3.087,-5.7129,0;3.7858,.5023,0;6.6763,-1.2436,0;6.9853,-2.1947,0;4.3401,-2.1434,0;4.0311,-1.1924,0;2.759,-2.1314,0;2.8483,1.7924,0;5.2406,-.8699,0;
Duplicates	CHEMBL5195446_t0;CHEMBL5195446_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195446_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195446_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195446_t0.sdf