CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187882 (2529820)

Formula C₁₈H₁₈ClN₅O

MW 355.83

InChIKey QYLFWHPIMLGNPL-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.6463

PSA 64.26

MR 106.779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.86804

PM7_Total_Energy_ev -3945.65008

PM7_Electronic_Energy_ev -30005.53568

PM7_Dipole_Debye 4.63701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 357.65

PM7_COSMO_Volue_cubic_ang 406

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.5415972427375677

OPENEYE_Name 4-(2-chlorophenyl)-~{N}-(1~{H}-indazol-6-yl)piperazine-1-carboxamide

SMILES c1ccc(c(c1)N2CCN(CC2)C(=O)Nc3ccc4cn[nH]c4c3)Cl

Canonical_SMILES O=C(N1CCN(CC1)c1ccccc1Cl)Nc1ccc2c(c1)[nH]nc2

InChI 1/C18H18ClN5O/c19-15-3-1-2-4-17(15)23-7-9-24(10-8-23)18(25)21-14-6-5-13-12-20-22-16(13)11-14/h1-6,11-12H,7-10H2,(H,20,22)(H,21,25)/f/h21-22H

InChI_3D 1S/C18H18ClN5O/c19-15-3-1-2-4-17(15)23-7-9-24(10-8-23)18(25)21-14-6-5-13-12-20-22-16(13)11-14/h1-6,11-12H,7-10H2,(H,20,22)(H,21,25)

AuxInfo 1/1/N:2,1,6,4,3,5,15,16,17,18,7,8,9,12,13,10,11,14,25,19,23,20,21,22,24/E:(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3s8;s7d9;d4;s5d7;d6s11;;;;s15;s16;d8;s10s19;s11s15s16;s14s17s18;s12s14;d14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;/rC:-6.9459,2.9855,0;-6.9547,3.9855,0;.868,-.4979,0;-6.0784,2.488,0;;-6.0871,4.4932,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-5.2108,2.9957,0;0,1.0058,0;-5.2108,4.0009,0;-1.732,1.0008,0;-3.4802,3.0032,0;-4.3432,1.4983,0;-2.6083,2.5032,0;-3.4713,.9983,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3433,2.4983,0;-2.5995,1.4982,0;-.8675,1.5033,0;-1.7291,.0008,0;-4.3477,4.506,0;-7.3774,2.733,0;-7.3895,4.2323,0;.8677,-.9979,0;-6.0762,1.9881,0;-.4327,-.2506,0;-6.0915,4.9932,0;.868,2.0137,0;2.8483,-.7881,0;-3.8034,3.3847,0;-3.1602,3.3874,0;-4.5133,1.0281,0;-4.8357,1.5846,0;-2.4395,2.9738,0;-2.1153,2.4197,0;-3.1502,.6149,0;-3.7923,.6149,0;2.8483,1.7923,0;-.8689,2.0033,0;

Duplicates CHEMBL5187882

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187882.sdf

Formula	C₁₈H₁₈ClN₅O
MW	355.83
InChIKey	QYLFWHPIMLGNPL-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.6463
PSA	64.26
MR	106.779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.86804
PM7_Total_Energy_ev	-3945.65008
PM7_Electronic_Energy_ev	-30005.53568
PM7_Dipole_Debye	4.63701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	357.65
PM7_COSMO_Volue_cubic_ang	406
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.5415972427375677
OPENEYE_Name	4-(2-chlorophenyl)-~{N}-(1~{H}-indazol-6-yl)piperazine-1-carboxamide
SMILES	c1ccc(c(c1)N2CCN(CC2)C(=O)Nc3ccc4cn[nH]c4c3)Cl
Canonical_SMILES	O=C(N1CCN(CC1)c1ccccc1Cl)Nc1ccc2c(c1)[nH]nc2
InChI	1/C18H18ClN5O/c19-15-3-1-2-4-17(15)23-7-9-24(10-8-23)18(25)21-14-6-5-13-12-20-22-16(13)11-14/h1-6,11-12H,7-10H2,(H,20,22)(H,21,25)/f/h21-22H
InChI_3D	1S/C18H18ClN5O/c19-15-3-1-2-4-17(15)23-7-9-24(10-8-23)18(25)21-14-6-5-13-12-20-22-16(13)11-14/h1-6,11-12H,7-10H2,(H,20,22)(H,21,25)
AuxInfo	1/1/N:2,1,6,4,3,5,15,16,17,18,7,8,9,12,13,10,11,14,25,19,23,20,21,22,24/E:(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3s8;s7d9;d4;s5d7;d6s11;;;;s15;s16;d8;s10s19;s11s15s16;s14s17s18;s12s14;d14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;/rC:-6.9459,2.9855,0;-6.9547,3.9855,0;.868,-.4979,0;-6.0784,2.488,0;;-6.0871,4.4932,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-5.2108,2.9957,0;0,1.0058,0;-5.2108,4.0009,0;-1.732,1.0008,0;-3.4802,3.0032,0;-4.3432,1.4983,0;-2.6083,2.5032,0;-3.4713,.9983,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3433,2.4983,0;-2.5995,1.4982,0;-.8675,1.5033,0;-1.7291,.0008,0;-4.3477,4.506,0;-7.3774,2.733,0;-7.3895,4.2323,0;.8677,-.9979,0;-6.0762,1.9881,0;-.4327,-.2506,0;-6.0915,4.9932,0;.868,2.0137,0;2.8483,-.7881,0;-3.8034,3.3847,0;-3.1602,3.3874,0;-4.5133,1.0281,0;-4.8357,1.5846,0;-2.4395,2.9738,0;-2.1153,2.4197,0;-3.1502,.6149,0;-3.7923,.6149,0;2.8483,1.7923,0;-.8689,2.0033,0;
Duplicates	CHEMBL5187882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187882.sdf