CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195924 (2538671)

Formula C₂₆H₂₅N₃O₃

MW 427.5

InChIKey RXTCNBJGZKHXQT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.9653

PSA 72.36

MR 124.658

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.09997

PM7_Total_Energy_ev -4973.60572

PM7_Electronic_Energy_ev -41257.5727

PM7_Dipole_Debye 4.11831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 463.38

PM7_COSMO_Volue_cubic_ang 517.55

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 2.920821098265896

OPENEYE_Name ~{N}'-ethyl-4-[[5-(4-methoxybenzoyl)indol-1-yl]methyl]benzohydrazide

SMILES c1cc(ccc1C(=O)NNCC)Cn2ccc3c2ccc(c3)C(=O)c4ccc(cc4)OC

Canonical_SMILES CCNNC(=O)c1ccc(cc1)Cn1ccc2c1ccc(c2)C(=O)c1ccc(cc1)OC

InChI 1/C26H25N3O3/c1-3-27-28-26(31)20-6-4-18(5-7-20)17-29-15-14-21-16-22(10-13-24(21)29)25(30)19-8-11-23(32-2)12-9-19/h4-16,27H,3,17H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H25N3O3/c1-3-27-28-26(31)20-6-4-18(5-7-20)17-29-15-14-21-16-22(10-13-24(21)29)25(30)19-8-11-23(32-2)12-9-19/h4-16,27H,3,17H2,1-2H3,(H,28,31)

AuxInfo 1/1/N:23,24,26,6,7,1,2,4,5,3,9,10,8,11,13,12,25,18,15,16,14,17,20,19,21,22,29,28,27,30,31,32/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;;d11;s11s12;s4d5;s1d2;s3d12;s6d7;s8d14;s9d10;s15s17;s16;;;s18;s23;s13s19s25;s22;s26s28;d21;d22;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s29;/rC:2.9543,4.9259,0;4.6044,4.3898,0;0,1.0058,0;-2.3807,1.3716,0;-3.246,-.1322,0;2.6436,3.9699,0;4.2937,3.4338,0;.868,1.5138,0;-3.2519,1.8729,0;-4.1172,.3691,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.3821,.3716,0;3.933,5.131,0;;3.3118,3.219,0;1.736,1.0058,0;-4.1246,1.3742,0;-.8653,-.5013,0;4.242,6.0821,0;7.4855,7.6569,0;-4.9928,2.873,0;3.0028,2.268,0;6.5073,7.449,0;2.6938,1.3169,0;5.2202,6.29,0;5.5292,7.2411,0;-.8639,-1.5013,0;3.5729,6.8252,0;-4.9914,1.873,0;2.6202,5.298,0;5.0933,4.4945,0;-.4337,1.2545,0;-1.9476,1.6216,0;-3.2445,-.6322,0;2.1543,3.8674,0;4.6294,3.0632,0;.868,2.0138,0;-3.2512,2.3729,0;-4.5491,.1172,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;7.5894,7.1678,0;7.3815,8.146,0;7.9746,7.7609,0;-4.4928,2.8737,0;-5.4928,2.8723,0;-4.9935,3.373,0;2.5273,2.4225,0;3.4783,2.1135,0;6.4034,7.9381,0;6.6113,6.9599,0;5.5548,5.9184,0;5.1946,7.6126,0;

Duplicates CHEMBL5195924

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195924.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195924.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195924.sdf

Formula	C₂₆H₂₅N₃O₃
MW	427.5
InChIKey	RXTCNBJGZKHXQT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.9653
PSA	72.36
MR	124.658
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.09997
PM7_Total_Energy_ev	-4973.60572
PM7_Electronic_Energy_ev	-41257.5727
PM7_Dipole_Debye	4.11831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	463.38
PM7_COSMO_Volue_cubic_ang	517.55
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	2.920821098265896
OPENEYE_Name	~{N}'-ethyl-4-[[5-(4-methoxybenzoyl)indol-1-yl]methyl]benzohydrazide
SMILES	c1cc(ccc1C(=O)NNCC)Cn2ccc3c2ccc(c3)C(=O)c4ccc(cc4)OC
Canonical_SMILES	CCNNC(=O)c1ccc(cc1)Cn1ccc2c1ccc(c2)C(=O)c1ccc(cc1)OC
InChI	1/C26H25N3O3/c1-3-27-28-26(31)20-6-4-18(5-7-20)17-29-15-14-21-16-22(10-13-24(21)29)25(30)19-8-11-23(32-2)12-9-19/h4-16,27H,3,17H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H25N3O3/c1-3-27-28-26(31)20-6-4-18(5-7-20)17-29-15-14-21-16-22(10-13-24(21)29)25(30)19-8-11-23(32-2)12-9-19/h4-16,27H,3,17H2,1-2H3,(H,28,31)
AuxInfo	1/1/N:23,24,26,6,7,1,2,4,5,3,9,10,8,11,13,12,25,18,15,16,14,17,20,19,21,22,29,28,27,30,31,32/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;;d11;s11s12;s4d5;s1d2;s3d12;s6d7;s8d14;s9d10;s15s17;s16;;;s18;s23;s13s19s25;s22;s26s28;d21;d22;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s29;/rC:2.9543,4.9259,0;4.6044,4.3898,0;0,1.0058,0;-2.3807,1.3716,0;-3.246,-.1322,0;2.6436,3.9699,0;4.2937,3.4338,0;.868,1.5138,0;-3.2519,1.8729,0;-4.1172,.3691,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.3821,.3716,0;3.933,5.131,0;;3.3118,3.219,0;1.736,1.0058,0;-4.1246,1.3742,0;-.8653,-.5013,0;4.242,6.0821,0;7.4855,7.6569,0;-4.9928,2.873,0;3.0028,2.268,0;6.5073,7.449,0;2.6938,1.3169,0;5.2202,6.29,0;5.5292,7.2411,0;-.8639,-1.5013,0;3.5729,6.8252,0;-4.9914,1.873,0;2.6202,5.298,0;5.0933,4.4945,0;-.4337,1.2545,0;-1.9476,1.6216,0;-3.2445,-.6322,0;2.1543,3.8674,0;4.6294,3.0632,0;.868,2.0138,0;-3.2512,2.3729,0;-4.5491,.1172,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;7.5894,7.1678,0;7.3815,8.146,0;7.9746,7.7609,0;-4.4928,2.8737,0;-5.4928,2.8723,0;-4.9935,3.373,0;2.5273,2.4225,0;3.4783,2.1135,0;6.4034,7.9381,0;6.6113,6.9599,0;5.5548,5.9184,0;5.1946,7.6126,0;
Duplicates	CHEMBL5195924
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195924.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195924.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195924.sdf