CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185898 (2527716)

Formula C₂₄H₃₅N₃O₃

MW 413.56

InChIKey XTBZRKJGXCYVGL-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 67

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 1

XLogP3 0

XLogP 5.32

logP 5.7217

PSA 83.36

MR 120.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.01276

PM7_Total_Energy_ev -4864.48487

PM7_Electronic_Energy_ev -43374.23453

PM7_Dipole_Debye 8.12263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 465.09

PM7_COSMO_Volue_cubic_ang 534.66

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.3693688340807175

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

SMILES c1ccc2c(c1)c(cn2CCCCCCC(=O)NO)C(=O)NC3CCCCCCC3

Canonical_SMILES ONC(=O)CCCCCCn1cc(c2c1cccc2)C(=O)NC1CCCCCCC1

InChI 1/C24H35N3O3/c28-23(26-30)16-8-4-5-11-17-27-18-21(20-14-9-10-15-22(20)27)24(29)25-19-12-6-2-1-3-7-13-19/h9-10,14-15,18-19,30H,1-8,11-13,16-17H2,(H,25,29)(H,26,28)/f/h25-26H

InChI_3D 1S/C24H35N3O3/c28-23(26-30)16-8-4-5-11-17-27-18-21(20-14-9-10-15-22(20)27)24(29)25-19-12-6-2-1-3-7-13-19/h9-10,14-15,18-19,30H,1-8,11-13,16-17H2,(H,25,29)(H,26,28)

AuxInfo 1/1/N:11,12,13,21,22,14,15,20,1,2,23,16,17,3,4,19,24,5,18,6,7,8,10,9,26,27,25,29,28,30/E:(2,3)(6,7)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s11;s11;s12;s13;s14;s15;s16s17;s10;s19;s20;s21;s22;s23;s5s8s24;s9s18;s10;d9;d10;s27;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s30;/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;6.6704,-4.6343,0;6.8821,-3.6482,0;5.8271,-5.1811,0;6.3396,-2.8022,0;4.8453,-4.9664,0;5.3577,-2.5875,0;4.3027,-4.1204,0;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;6.8243,-5.11,0;7.1697,-4.609,0;7.3269,-3.8766,0;7.2184,-3.2781,0;5.5983,-5.6256,0;6.1979,-5.5165,0;6.816,-2.6504,0;6.3163,-2.3027,0;4.3689,-5.1182,0;4.8686,-5.4659,0;5.5858,-2.1425,0;4.9858,-2.2533,0;3.8591,-3.8898,0;3.9656,-4.4897,0;4.0222,-3.1597,0;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 CHEMBL5185898

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185898.sdf

Formula	C₂₄H₃₅N₃O₃
MW	413.56
InChIKey	XTBZRKJGXCYVGL-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	67
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	1
XLogP3	0
XLogP	5.32
logP	5.7217
PSA	83.36
MR	120.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.01276
PM7_Total_Energy_ev	-4864.48487
PM7_Electronic_Energy_ev	-43374.23453
PM7_Dipole_Debye	8.12263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	465.09
PM7_COSMO_Volue_cubic_ang	534.66
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.3693688340807175
OPENEYE_Name	~{N}-cyclooctyl-1-[7-(hydroxyamino)-7-oxo-heptyl]indole-3-carboxamide
SMILES	c1ccc2c(c1)c(cn2CCCCCCC(=O)NO)C(=O)NC3CCCCCCC3
Canonical_SMILES	ONC(=O)CCCCCCn1cc(c2c1cccc2)C(=O)NC1CCCCCCC1
InChI	1/C24H35N3O3/c28-23(26-30)16-8-4-5-11-17-27-18-21(20-14-9-10-15-22(20)27)24(29)25-19-12-6-2-1-3-7-13-19/h9-10,14-15,18-19,30H,1-8,11-13,16-17H2,(H,25,29)(H,26,28)/f/h25-26H
InChI_3D	1S/C24H35N3O3/c28-23(26-30)16-8-4-5-11-17-27-18-21(20-14-9-10-15-22(20)27)24(29)25-19-12-6-2-1-3-7-13-19/h9-10,14-15,18-19,30H,1-8,11-13,16-17H2,(H,25,29)(H,26,28)
AuxInfo	1/1/N:11,12,13,21,22,14,15,20,1,2,23,16,17,3,4,19,24,5,18,6,7,8,10,9,26,27,25,29,28,30/E:(2,3)(6,7)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s11;s11;s12;s13;s14;s15;s16s17;s10;s19;s20;s21;s22;s23;s5s8s24;s9s18;s10;d9;d10;s27;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s30;/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;6.6704,-4.6343,0;6.8821,-3.6482,0;5.8271,-5.1811,0;6.3396,-2.8022,0;4.8453,-4.9664,0;5.3577,-2.5875,0;4.3027,-4.1204,0;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;6.8243,-5.11,0;7.1697,-4.609,0;7.3269,-3.8766,0;7.2184,-3.2781,0;5.5983,-5.6256,0;6.1979,-5.5165,0;6.816,-2.6504,0;6.3163,-2.3027,0;4.3689,-5.1182,0;4.8686,-5.4659,0;5.5858,-2.1425,0;4.9858,-2.2533,0;3.8591,-3.8898,0;3.9656,-4.4897,0;4.0222,-3.1597,0;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	CHEMBL5185898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185898.sdf