CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199876 (2542870)

Formula C₂₂H₂₅N₃O₂

MW 363.46

InChIKey QJBDJEBKHQXECK-ZGZFQTMPNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.359

PSA 77.12

MR 107.626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.75883

PM7_Total_Energy_ev -4189.41959

PM7_Electronic_Energy_ev -35131.00234

PM7_Dipole_Debye 7.4942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 397.31

PM7_COSMO_Volue_cubic_ang 467.12

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.5839747756487994

OPENEYE_Name ~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-1-butyl-indole-3-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)c2cn(c3c2cccc3)CCCC

Canonical_SMILES CCCCn1cc(c2c1cccc2)C(=O)N[C@H](C(=O)N)Cc1ccccc1

InChI 1/C22H25N3O2/c1-2-3-13-25-15-18(17-11-7-8-12-20(17)25)22(27)24-19(21(23)26)14-16-9-5-4-6-10-16/h4-12,15,19H,2-3,13-14H2,1H3,(H2,23,26)(H,24,27)/f/h24H,23H2

InChI_3D 1S/C22H25N3O2/c1-2-3-13-25-15-18(17-11-7-8-12-20(17)25)22(27)24-19(21(23)26)14-16-9-5-4-6-10-16/h4-12,15,19H,2-3,13-14H2,1H3,(H2,23,26)(H,24,27)/t19-/m0/s1

AuxInfo 1/1/N:17,19,20,1,3,4,2,5,7,8,6,9,21,18,10,13,11,12,22,14,16,15,24,25,23,27,26/E:(5,6)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;;;s13;s17;s19;s20;s16s18;s10s14s21;s16;s15s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;/rC:3.8817,-6.7719,0;;4.553,-6.0307,0;2.9029,-6.5668,0;0,1.0058,0;.868,-.4978,0;4.2424,-5.0747,0;2.5923,-5.6108,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.2605,-4.8599,0;1.736,1.0058,0;3.0028,-1.2636,0;1.6915,-3.2667,0;3.9298,5.1211,0;2.9515,-3.9088,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6426,-2.9578,0;2.6938,1.3169,0;.9484,-2.5976,0;2.3336,-2.0067,0;3.9809,-1.4715,0;1.4835,-4.2449,0;4.0362,-7.2475,0;-.4327,-.2506,0;5.0419,-6.1354,0;2.5689,-6.9388,0;-.4337,1.2545,0;.8677,-.9978,0;4.5781,-4.7042,0;2.103,-5.5083,0;.868,2.0138,0;3.7858,.5023,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0843,5.5967,0;3.4271,-3.7543,0;2.476,-4.0633,0;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;3.1181,-2.8033,0;.4729,-2.752,0;1.0524,-2.1085,0;1.8445,-1.9027,0;

Duplicates CHEMBL5199876

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199876.sdf

Formula	C₂₂H₂₅N₃O₂
MW	363.46
InChIKey	QJBDJEBKHQXECK-ZGZFQTMPNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.359
PSA	77.12
MR	107.626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.75883
PM7_Total_Energy_ev	-4189.41959
PM7_Electronic_Energy_ev	-35131.00234
PM7_Dipole_Debye	7.4942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	397.31
PM7_COSMO_Volue_cubic_ang	467.12
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.5839747756487994
OPENEYE_Name	~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-1-butyl-indole-3-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)c2cn(c3c2cccc3)CCCC
Canonical_SMILES	CCCCn1cc(c2c1cccc2)C(=O)N[C@H](C(=O)N)Cc1ccccc1
InChI	1/C22H25N3O2/c1-2-3-13-25-15-18(17-11-7-8-12-20(17)25)22(27)24-19(21(23)26)14-16-9-5-4-6-10-16/h4-12,15,19H,2-3,13-14H2,1H3,(H2,23,26)(H,24,27)/f/h24H,23H2
InChI_3D	1S/C22H25N3O2/c1-2-3-13-25-15-18(17-11-7-8-12-20(17)25)22(27)24-19(21(23)26)14-16-9-5-4-6-10-16/h4-12,15,19H,2-3,13-14H2,1H3,(H2,23,26)(H,24,27)/t19-/m0/s1
AuxInfo	1/1/N:17,19,20,1,3,4,2,5,7,8,6,9,21,18,10,13,11,12,22,14,16,15,24,25,23,27,26/E:(5,6)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;;;s13;s17;s19;s20;s16s18;s10s14s21;s16;s15s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;/rC:3.8817,-6.7719,0;;4.553,-6.0307,0;2.9029,-6.5668,0;0,1.0058,0;.868,-.4978,0;4.2424,-5.0747,0;2.5923,-5.6108,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.2605,-4.8599,0;1.736,1.0058,0;3.0028,-1.2636,0;1.6915,-3.2667,0;3.9298,5.1211,0;2.9515,-3.9088,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6426,-2.9578,0;2.6938,1.3169,0;.9484,-2.5976,0;2.3336,-2.0067,0;3.9809,-1.4715,0;1.4835,-4.2449,0;4.0362,-7.2475,0;-.4327,-.2506,0;5.0419,-6.1354,0;2.5689,-6.9388,0;-.4337,1.2545,0;.8677,-.9978,0;4.5781,-4.7042,0;2.103,-5.5083,0;.868,2.0138,0;3.7858,.5023,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0843,5.5967,0;3.4271,-3.7543,0;2.476,-4.0633,0;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;3.1181,-2.8033,0;.4729,-2.752,0;1.0524,-2.1085,0;1.8445,-1.9027,0;
Duplicates	CHEMBL5199876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199876.sdf