CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187484_p0 (2529404)

Formula C₂₃H₂₅Cl₂N₅

MW 442.39

InChIKey YTGLFQLCRVCJCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 5.8814

PSA 72.52

MR 124.002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.5734

PM7_Total_Energy_ev -4626.30822

PM7_Electronic_Energy_ev -43263.29856

PM7_Dipole_Debye 6.84744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 401.75

PM7_COSMO_Volue_cubic_ang 547.82

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 2.5876734303215927

OPENEYE_Name 4-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1~{H}-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]butan-1-amine

SMILES c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCCN)Cc4ccc(c(c4)Cl)Cl

Canonical_SMILES NCCCCn1c(nnc1Cc1ccc(c(c1)Cl)Cl)CCc1c[nH]c2c1cccc2

InChI 1/C23H25Cl2N5/c24-19-9-7-16(13-20(19)25)14-23-29-28-22(30(23)12-4-3-11-26)10-8-17-15-27-21-6-2-1-5-18(17)21/h1-2,5-7,9,13,15,27H,3-4,8,10-12,14,26H2

InChI_3D 1S/C23H25Cl2N5/c24-19-9-7-16(13-20(19)25)14-23-29-28-22(30(23)12-4-3-11-26)10-8-17-15-27-21-6-2-1-5-18(17)21/h1-2,5-7,9,13,15,27H,3-4,8,10-12,14,26H2

AuxInfo 1/0/N:1,2,21,20,3,5,4,18,6,19,23,22,7,17,8,10,11,9,13,14,12,16,15,29,30,28,26,25,24,27/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;;;s10s15;s11;s16s18;;s20;s20;s21;d15;d16s24;s8s12;s15s16s22;s23;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s28;/rC:;0,1.0058,0;.868,-.4978,0;3.6644,-7.4297,0;.868,1.5138,0;3.3579,-8.3816,0;2.0143,-6.8932,0;3.2858,.5023,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;2.3746,-8.5904,0;1.6978,-7.8473,0;3.6188,-4.7834,0;3.6207,-3.1657,0;3.3082,-5.7339,0;3.0028,-1.2636,0;3.3117,-2.2146,0;1.0305,-3.9693,0;.0305,-3.9675,0;2.0305,-3.9711,0;-.9695,-3.9658,0;4.5722,-4.4766,0;4.5731,-3.472,0;2.6938,1.3169,0;3.0305,-3.9729,0;-1.9695,-3.964,0;2.0682,-9.5423,0;.7196,-8.055,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.1535,-7.3258,0;.868,2.0138,0;3.6929,-8.7528,0;1.6809,-6.5206,0;3.7858,.5023,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;.0296,-4.4675,0;.0314,-3.4675,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-.9704,-4.4658,0;-.9686,-3.4658,0;2.8483,1.7924,0;-2.2203,-4.3966,0;-2.2188,-3.5305,0;

Duplicates CHEMBL5187484_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187484_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187484_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187484_p0.sdf

Formula	C₂₃H₂₅Cl₂N₅
MW	442.39
InChIKey	YTGLFQLCRVCJCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	5.8814
PSA	72.52
MR	124.002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.5734
PM7_Total_Energy_ev	-4626.30822
PM7_Electronic_Energy_ev	-43263.29856
PM7_Dipole_Debye	6.84744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	401.75
PM7_COSMO_Volue_cubic_ang	547.82
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	2.5876734303215927
OPENEYE_Name	4-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1~{H}-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]butan-1-amine
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCCN)Cc4ccc(c(c4)Cl)Cl
Canonical_SMILES	NCCCCn1c(nnc1Cc1ccc(c(c1)Cl)Cl)CCc1c[nH]c2c1cccc2
InChI	1/C23H25Cl2N5/c24-19-9-7-16(13-20(19)25)14-23-29-28-22(30(23)12-4-3-11-26)10-8-17-15-27-21-6-2-1-5-18(17)21/h1-2,5-7,9,13,15,27H,3-4,8,10-12,14,26H2
InChI_3D	1S/C23H25Cl2N5/c24-19-9-7-16(13-20(19)25)14-23-29-28-22(30(23)12-4-3-11-26)10-8-17-15-27-21-6-2-1-5-18(17)21/h1-2,5-7,9,13,15,27H,3-4,8,10-12,14,26H2
AuxInfo	1/0/N:1,2,21,20,3,5,4,18,6,19,23,22,7,17,8,10,11,9,13,14,12,16,15,29,30,28,26,25,24,27/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;;;s10s15;s11;s16s18;;s20;s20;s21;d15;d16s24;s8s12;s15s16s22;s23;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s28;/rC:;0,1.0058,0;.868,-.4978,0;3.6644,-7.4297,0;.868,1.5138,0;3.3579,-8.3816,0;2.0143,-6.8932,0;3.2858,.5023,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;2.3746,-8.5904,0;1.6978,-7.8473,0;3.6188,-4.7834,0;3.6207,-3.1657,0;3.3082,-5.7339,0;3.0028,-1.2636,0;3.3117,-2.2146,0;1.0305,-3.9693,0;.0305,-3.9675,0;2.0305,-3.9711,0;-.9695,-3.9658,0;4.5722,-4.4766,0;4.5731,-3.472,0;2.6938,1.3169,0;3.0305,-3.9729,0;-1.9695,-3.964,0;2.0682,-9.5423,0;.7196,-8.055,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.1535,-7.3258,0;.868,2.0138,0;3.6929,-8.7528,0;1.6809,-6.5206,0;3.7858,.5023,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;.0296,-4.4675,0;.0314,-3.4675,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-.9704,-4.4658,0;-.9686,-3.4658,0;2.8483,1.7924,0;-2.2203,-4.3966,0;-2.2188,-3.5305,0;
Duplicates	CHEMBL5187484_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187484_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187484_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187484_p0.sdf