CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194010 (2536570)

Formula C₂₂H₁₉NO₄

MW 361.4

InChIKey RWZGCSUMLZDSPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.1979

PSA 61.44

MR 105.618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.79537

PM7_Total_Energy_ev -4325.36301

PM7_Electronic_Energy_ev -35500.34967

PM7_Dipole_Debye 6.65994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 362.58

PM7_COSMO_Volue_cubic_ang 423.99

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 3.137636851689062

OPENEYE_Name ~{tert}-butyl 2-(2-oxochromen-4-yl)indole-1-carboxylate

SMILES c1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)c3c4ccccc4oc(=O)c3

Canonical_SMILES O=c1oc2ccccc2c(c1)c1cc2c(n1C(=O)OC(C)(C)C)cccc2

InChI 1/C22H19NO4/c1-22(2,3)27-21(25)23-17-10-6-4-8-14(17)12-18(23)16-13-20(24)26-19-11-7-5-9-15(16)19/h4-13H,1-3H3

InChI_3D 1S/C22H19NO4/c1-22(2,3)27-21(25)23-17-10-6-4-8-14(17)12-18(23)16-13-20(24)26-19-11-7-5-9-15(16)19/h4-13H,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,15,10,11,16,12,14,13,17,18,22,23,24,25,26,27/E:(1,2,3)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5s9;d6;d7s10;d8s11;d9;;s11s14d15;s15;;;;;s19s20s21;s12s14s18;d17;d18;s13s17;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;5.532,-2.1015,0;0,1.0058,0;6.5377,-2.1043,0;.868,-.4978,0;5.0365,-1.2322,0;.868,1.5138,0;7.0481,-1.2376,0;2.6938,-.3125,0;1.736,-.0012,0;5.5355,-.3655,0;1.736,1.0058,0;6.5424,-.3669,0;3.2858,.5023,0;5.5378,1.3746,0;5.0358,.5024,0;6.5447,1.3731,0;3.0028,2.268,0;2.9517,4.9132,0;1.6916,4.2712,0;3.5937,3.6532,0;2.6427,3.9622,0;2.6938,1.3169,0;7.0451,2.239,0;3.981,2.4759,0;7.0499,.4996,0;2.3337,3.0111,0;-.4327,-.2506,0;5.2802,-2.5335,0;-.4337,1.2545,0;6.7852,-2.5387,0;.8677,-.9978,0;4.5365,-1.2311,0;.868,2.0138,0;7.5481,-1.2391,0;2.8483,-.788,0;5.2878,1.8076,0;3.4272,4.7587,0;2.4761,5.0677,0;3.1062,5.3887,0;1.8461,4.7467,0;1.5371,3.7956,0;1.2161,4.4257,0;3.4392,3.1776,0;3.7482,4.1287,0;4.0693,3.4986,0;

Duplicates CHEMBL5194010

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194010.sdf

Formula	C₂₂H₁₉NO₄
MW	361.4
InChIKey	RWZGCSUMLZDSPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.1979
PSA	61.44
MR	105.618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.79537
PM7_Total_Energy_ev	-4325.36301
PM7_Electronic_Energy_ev	-35500.34967
PM7_Dipole_Debye	6.65994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	362.58
PM7_COSMO_Volue_cubic_ang	423.99
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	3.137636851689062
OPENEYE_Name	~{tert}-butyl 2-(2-oxochromen-4-yl)indole-1-carboxylate
SMILES	c1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)c3c4ccccc4oc(=O)c3
Canonical_SMILES	O=c1oc2ccccc2c(c1)c1cc2c(n1C(=O)OC(C)(C)C)cccc2
InChI	1/C22H19NO4/c1-22(2,3)27-21(25)23-17-10-6-4-8-14(17)12-18(23)16-13-20(24)26-19-11-7-5-9-15(16)19/h4-13H,1-3H3
InChI_3D	1S/C22H19NO4/c1-22(2,3)27-21(25)23-17-10-6-4-8-14(17)12-18(23)16-13-20(24)26-19-11-7-5-9-15(16)19/h4-13H,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,15,10,11,16,12,14,13,17,18,22,23,24,25,26,27/E:(1,2,3)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5s9;d6;d7s10;d8s11;d9;;s11s14d15;s15;;;;;s19s20s21;s12s14s18;d17;d18;s13s17;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;5.532,-2.1015,0;0,1.0058,0;6.5377,-2.1043,0;.868,-.4978,0;5.0365,-1.2322,0;.868,1.5138,0;7.0481,-1.2376,0;2.6938,-.3125,0;1.736,-.0012,0;5.5355,-.3655,0;1.736,1.0058,0;6.5424,-.3669,0;3.2858,.5023,0;5.5378,1.3746,0;5.0358,.5024,0;6.5447,1.3731,0;3.0028,2.268,0;2.9517,4.9132,0;1.6916,4.2712,0;3.5937,3.6532,0;2.6427,3.9622,0;2.6938,1.3169,0;7.0451,2.239,0;3.981,2.4759,0;7.0499,.4996,0;2.3337,3.0111,0;-.4327,-.2506,0;5.2802,-2.5335,0;-.4337,1.2545,0;6.7852,-2.5387,0;.8677,-.9978,0;4.5365,-1.2311,0;.868,2.0138,0;7.5481,-1.2391,0;2.8483,-.788,0;5.2878,1.8076,0;3.4272,4.7587,0;2.4761,5.0677,0;3.1062,5.3887,0;1.8461,4.7467,0;1.5371,3.7956,0;1.2161,4.4257,0;3.4392,3.1776,0;3.7482,4.1287,0;4.0693,3.4986,0;
Duplicates	CHEMBL5194010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194010.sdf