CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197455 (2540327)

Formula C₂₂H₃₁N₃O₃

MW 385.51

InChIKey GHMJKHMMSGAJDV-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.9415

PSA 83.36

MR 110.69

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.93797

PM7_Total_Energy_ev -4565.0137

PM7_Electronic_Energy_ev -38021.85006

PM7_Dipole_Debye 8.12906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 439.83

PM7_COSMO_Volue_cubic_ang 492.07

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 2.3878721522055257

OPENEYE_Name ~{N}-cyclohexyl-1-[7-(hydroxyamino)-7-oxo-heptyl]indole-3-carboxamide

SMILES c1ccc2c(c1)c(cn2CCCCCCC(=O)NO)C(=O)NC3CCCCC3

Canonical_SMILES ONC(=O)CCCCCCn1cc(c2c1cccc2)C(=O)NC1CCCCC1

InChI 1/C22H31N3O3/c26-21(24-28)14-6-1-2-9-15-25-16-19(18-12-7-8-13-20(18)25)22(27)23-17-10-4-3-5-11-17/h7-8,12-13,16-17,28H,1-6,9-11,14-15H2,(H,23,27)(H,24,26)/f/h23-24H

InChI_3D 1S/C22H31N3O3/c26-21(24-28)14-6-1-2-9-15-25-16-19(18-12-7-8-13-20(18)25)22(27)23-17-10-4-3-5-11-17/h7-8,12-13,16-17,28H,1-6,9-11,14-15H2,(H,23,27)(H,24,26)

AuxInfo 1/1/N:19,20,11,12,13,18,1,2,21,14,15,3,4,17,22,5,16,6,7,8,10,9,24,25,23,27,26,28/E:(4,5)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s11;s11;s12;s13;s14s15;s10;s17;s18;s19;s20;s21;s5s8s22;s9s16;s10;d9;d10;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.8568,7.9743,0;6.2286,-4.198,0;6.2644,-3.1986,0;5.3479,-4.6717,0;5.411,-2.6676,0;4.4944,-4.1407,0;4.5216,-3.1359,0;4.5478,7.0233,0;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;3.9809,-1.4715,0;4.1877,8.7175,0;2.3336,-2.0067,0;5.835,8.1822,0;4.4967,9.6685,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.3844,-4.6731,0;6.7236,-4.1279,0;6.7535,-3.3026,0;6.4513,-2.7348,0;5.0144,-5.0443,0;5.6572,-5.0645,0;5.7456,-2.296,0;5.1039,-2.2729,0;4.0047,-4.0396,0;4.3089,-4.605,0;4.0267,-3.2074,0;5.0234,6.8688,0;4.0723,7.1778,0;4.7144,5.9177,0;3.7633,6.2267,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3155,-1.1,0;3.6986,8.6135,0;4.1621,10.0401,0;

Duplicates CHEMBL5197455

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197455.sdf

Formula	C₂₂H₃₁N₃O₃
MW	385.51
InChIKey	GHMJKHMMSGAJDV-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.9415
PSA	83.36
MR	110.69
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.93797
PM7_Total_Energy_ev	-4565.0137
PM7_Electronic_Energy_ev	-38021.85006
PM7_Dipole_Debye	8.12906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	439.83
PM7_COSMO_Volue_cubic_ang	492.07
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	2.3878721522055257
OPENEYE_Name	~{N}-cyclohexyl-1-[7-(hydroxyamino)-7-oxo-heptyl]indole-3-carboxamide
SMILES	c1ccc2c(c1)c(cn2CCCCCCC(=O)NO)C(=O)NC3CCCCC3
Canonical_SMILES	ONC(=O)CCCCCCn1cc(c2c1cccc2)C(=O)NC1CCCCC1
InChI	1/C22H31N3O3/c26-21(24-28)14-6-1-2-9-15-25-16-19(18-12-7-8-13-20(18)25)22(27)23-17-10-4-3-5-11-17/h7-8,12-13,16-17,28H,1-6,9-11,14-15H2,(H,23,27)(H,24,26)/f/h23-24H
InChI_3D	1S/C22H31N3O3/c26-21(24-28)14-6-1-2-9-15-25-16-19(18-12-7-8-13-20(18)25)22(27)23-17-10-4-3-5-11-17/h7-8,12-13,16-17,28H,1-6,9-11,14-15H2,(H,23,27)(H,24,26)
AuxInfo	1/1/N:19,20,11,12,13,18,1,2,21,14,15,3,4,17,22,5,16,6,7,8,10,9,24,25,23,27,26,28/E:(4,5)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s11;s11;s12;s13;s14s15;s10;s17;s18;s19;s20;s21;s5s8s22;s9s16;s10;d9;d10;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.8568,7.9743,0;6.2286,-4.198,0;6.2644,-3.1986,0;5.3479,-4.6717,0;5.411,-2.6676,0;4.4944,-4.1407,0;4.5216,-3.1359,0;4.5478,7.0233,0;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;3.9809,-1.4715,0;4.1877,8.7175,0;2.3336,-2.0067,0;5.835,8.1822,0;4.4967,9.6685,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.3844,-4.6731,0;6.7236,-4.1279,0;6.7535,-3.3026,0;6.4513,-2.7348,0;5.0144,-5.0443,0;5.6572,-5.0645,0;5.7456,-2.296,0;5.1039,-2.2729,0;4.0047,-4.0396,0;4.3089,-4.605,0;4.0267,-3.2074,0;5.0234,6.8688,0;4.0723,7.1778,0;4.7144,5.9177,0;3.7633,6.2267,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3155,-1.1,0;3.6986,8.6135,0;4.1621,10.0401,0;
Duplicates	CHEMBL5197455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197455.sdf