CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08149_p0 (7716)

Formula C₁₉H₂₂ClN₅

MW 355.87

InChIKey KCWPSUKJCKZEAO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 3.08

logP 4.1646

PSA 70.83

MR 104.896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.46177

PM7_Total_Energy_ev -3827.77686

PM7_Electronic_Energy_ev -31206.94508

PM7_Dipole_Debye 4.88254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 359.76

PM7_COSMO_Volue_cubic_ang 421.91

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 2.5507360157016685

OPENEYE_Name [4-[(4-chlorophenyl)methyl]-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]methanamine

SMILES c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl

Canonical_SMILES NCC1(CCN(CC1)c1ncnc2c1cc[nH]2)Cc1ccc(cc1)Cl

InChI 1/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)/f/h22H

InChI_3D 1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)

AuxInfo 1/1/N:1,2,3,4,5,13,14,6,15,16,18,19,7,9,10,8,11,12,17,25,24,22,20,21,23/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;;s13;s14;s13s14;s9s17;s17;d7s11;s7d12;s6s11;s12s15s16;s19;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s22;s24;s24;/rC:-4.5759,5.1401,0;-3.2458,6.254,0;-5.2213,5.9107,0;-3.8911,7.0247,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5914,5.3156,0;-4.8822,6.8569,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9583,2.7098,0;-2.6933,2.7098,0;-.9583,1.7046,0;-2.6933,1.7046,0;-1.8258,3.2073,0;-2.9494,4.549,0;-.7022,4.549,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.0602,5.3156,0;-5.5242,7.6236,0;-4.7467,4.6701,0;-2.7531,6.3397,0;-5.7135,5.8229,0;-3.7183,7.4938,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.18,0;-.4658,2.6235,0;-3.1858,2.6235,0;-2.8634,3.18,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-2.566,4.87,0;-3.3327,4.2279,0;-1.0856,4.87,0;-.3189,4.2279,0;.1545,-2.1049,0;-.2316,5.7853,0;.4323,5.2293,0;

Duplicates DB08149_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08149_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08149_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08149_p0.sdf

Formula	C₁₉H₂₂ClN₅
MW	355.87
InChIKey	KCWPSUKJCKZEAO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	3.08
logP	4.1646
PSA	70.83
MR	104.896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.46177
PM7_Total_Energy_ev	-3827.77686
PM7_Electronic_Energy_ev	-31206.94508
PM7_Dipole_Debye	4.88254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	359.76
PM7_COSMO_Volue_cubic_ang	421.91
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	2.5507360157016685
OPENEYE_Name	[4-[(4-chlorophenyl)methyl]-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]methanamine
SMILES	c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
Canonical_SMILES	NCC1(CCN(CC1)c1ncnc2c1cc[nH]2)Cc1ccc(cc1)Cl
InChI	1/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)/f/h22H
InChI_3D	1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
AuxInfo	1/1/N:1,2,3,4,5,13,14,6,15,16,18,19,7,9,10,8,11,12,17,25,24,22,20,21,23/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;;s13;s14;s13s14;s9s17;s17;d7s11;s7d12;s6s11;s12s15s16;s19;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s22;s24;s24;/rC:-4.5759,5.1401,0;-3.2458,6.254,0;-5.2213,5.9107,0;-3.8911,7.0247,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5914,5.3156,0;-4.8822,6.8569,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9583,2.7098,0;-2.6933,2.7098,0;-.9583,1.7046,0;-2.6933,1.7046,0;-1.8258,3.2073,0;-2.9494,4.549,0;-.7022,4.549,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.0602,5.3156,0;-5.5242,7.6236,0;-4.7467,4.6701,0;-2.7531,6.3397,0;-5.7135,5.8229,0;-3.7183,7.4938,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.18,0;-.4658,2.6235,0;-3.1858,2.6235,0;-2.8634,3.18,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-2.566,4.87,0;-3.3327,4.2279,0;-1.0856,4.87,0;-.3189,4.2279,0;.1545,-2.1049,0;-.2316,5.7853,0;.4323,5.2293,0;
Duplicates	DB08149_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08149_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08149_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08149_p0.sdf