CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192298 (2534670)

Formula C₂₅H₃₃N₃O₃

MW 423.55

InChIKey VEYTYOOJRWZYPQ-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 5

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 4.1

logP 5.0434

PSA 83.36

MR 120.883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.7843

PM7_Total_Energy_ev -4960.71668

PM7_Electronic_Energy_ev -46294.08498

PM7_Dipole_Debye 7.83338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 433.26

PM7_COSMO_Volue_cubic_ang 538.87

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.344

PM7_Electronigativity_ev 4.344

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.2856511627906975

OPENEYE_Name ~{N}-(2-adamantyl)-1-[6-(hydroxyamino)-6-oxo-hexyl]indole-3-carboxamide

SMILES c1ccc2c(c1)c(cn2CCCCCC(=O)NO)C(=O)NC3C4CC5CC(C4)CC3C5

Canonical_SMILES ONC(=O)CCCCCn1cc(c2c1cccc2)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C25H33N3O3/c29-23(27-31)8-2-1-5-9-28-15-21(20-6-3-4-7-22(20)28)25(30)26-24-18-11-16-10-17(13-18)14-19(24)12-16/h3-4,6-7,15-19,24,31H,1-2,5,8-14H2,(H,26,30)(H,27,29)/f/h26-27H

InChI_3D 1S/C25H33N3O3/c29-23(27-31)8-2-1-5-9-28-15-21(20-6-3-4-7-22(20)28)25(30)26-24-18-11-16-10-17(13-18)14-19(24)12-16/h3-4,6-7,15-19,24,31H,1-2,5,8-14H2,(H,26,30)(H,27,29)/t16-,17+,18-,19+,24-

AuxInfo 1/1/N:23,22,1,2,24,3,4,21,25,11,12,13,14,15,5,16,17,18,19,6,7,8,10,20,9,27,28,26,30,29,31/E:(11,12,13,14)(16,17)(18,19)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;s10;s21;s22;s23;s24;s5s8s25;s9s20;s10;d9;d10;s28;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s31;/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;4.5478,7.0233,0;7.4003,-4.8748,0;5.3511,-5.0806,0;6.2673,-3.5092,0;5.5861,-4.4083,0;6.4566,-2.9624,0;6.3233,-4.6341,0;6.5067,-4.0177,0;4.5866,-4.2159,0;5.4871,-2.6801,0;4.5216,-3.1359,0;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;3.8787,7.7664,0;2.3336,-2.0067,0;5.526,7.2312,0;4.1877,8.7175,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.4612,-5.3711,0;7.8474,-4.651,0;4.946,-5.3736,0;5.6032,-5.5124,0;6.7531,-3.6274,0;6.5189,-3.0771,0;5.3392,-4.8431,0;5.9187,-4.7817,0;6.9557,-2.9938,0;6.5428,-2.4699,0;6.3758,-5.1313,0;6.9618,-3.8107,0;4.1245,-4.4069,0;5.4477,-2.1816,0;4.0303,-3.2289,0;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;3.3896,7.6624,0;3.8531,9.089,0;

Duplicates CHEMBL5192298

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192298.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192298.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192298.sdf

Formula	C₂₅H₃₃N₃O₃
MW	423.55
InChIKey	VEYTYOOJRWZYPQ-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	5
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	4.1
logP	5.0434
PSA	83.36
MR	120.883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.7843
PM7_Total_Energy_ev	-4960.71668
PM7_Electronic_Energy_ev	-46294.08498
PM7_Dipole_Debye	7.83338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	433.26
PM7_COSMO_Volue_cubic_ang	538.87
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.344
PM7_Electronigativity_ev	4.344
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.2856511627906975
OPENEYE_Name	~{N}-(2-adamantyl)-1-[6-(hydroxyamino)-6-oxo-hexyl]indole-3-carboxamide
SMILES	c1ccc2c(c1)c(cn2CCCCCC(=O)NO)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical_SMILES	ONC(=O)CCCCCn1cc(c2c1cccc2)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C25H33N3O3/c29-23(27-31)8-2-1-5-9-28-15-21(20-6-3-4-7-22(20)28)25(30)26-24-18-11-16-10-17(13-18)14-19(24)12-16/h3-4,6-7,15-19,24,31H,1-2,5,8-14H2,(H,26,30)(H,27,29)/f/h26-27H
InChI_3D	1S/C25H33N3O3/c29-23(27-31)8-2-1-5-9-28-15-21(20-6-3-4-7-22(20)28)25(30)26-24-18-11-16-10-17(13-18)14-19(24)12-16/h3-4,6-7,15-19,24,31H,1-2,5,8-14H2,(H,26,30)(H,27,29)/t16-,17+,18-,19+,24-
AuxInfo	1/1/N:23,22,1,2,24,3,4,21,25,11,12,13,14,15,5,16,17,18,19,6,7,8,10,20,9,27,28,26,30,29,31/E:(11,12,13,14)(16,17)(18,19)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;s10;s21;s22;s23;s24;s5s8s25;s9s20;s10;d9;d10;s28;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s31;/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;4.5478,7.0233,0;7.4003,-4.8748,0;5.3511,-5.0806,0;6.2673,-3.5092,0;5.5861,-4.4083,0;6.4566,-2.9624,0;6.3233,-4.6341,0;6.5067,-4.0177,0;4.5866,-4.2159,0;5.4871,-2.6801,0;4.5216,-3.1359,0;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;3.8787,7.7664,0;2.3336,-2.0067,0;5.526,7.2312,0;4.1877,8.7175,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.4612,-5.3711,0;7.8474,-4.651,0;4.946,-5.3736,0;5.6032,-5.5124,0;6.7531,-3.6274,0;6.5189,-3.0771,0;5.3392,-4.8431,0;5.9187,-4.7817,0;6.9557,-2.9938,0;6.5428,-2.4699,0;6.3758,-5.1313,0;6.9618,-3.8107,0;4.1245,-4.4069,0;5.4477,-2.1816,0;4.0303,-3.2289,0;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;3.3896,7.6624,0;3.8531,9.089,0;
Duplicates	CHEMBL5192298
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192298.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192298.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192298.sdf