CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08148_p0 (7714)

Formula C₁₈H₂₀ClN₅

MW 341.84

InChIKey QOZMRRGNAZNWDN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

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 2.68

logP 3.8735

PSA 70.83

MR 100.232

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.7968

PM7_Total_Energy_ev -3677.85273

PM7_Electronic_Energy_ev -29262.39134

PM7_Dipole_Debye 3.59566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 342.95

PM7_COSMO_Volue_cubic_ang 399.78

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.5928913163377865

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

SMILES c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl

Canonical_SMILES NCC1(CCN(CC1)c1ncnc2c1cc[nH]2)c1ccc(cc1)Cl

InChI 1/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,13,14,6,15,16,18,7,9,10,8,11,12,17,24,23,21,19,20,22/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;;s13;s14;s9s13s14;s17;d7s11;s7d12;s6s11;s12s15s16;s18;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;s23;s23;/rC:-3.9339,4.3734,0;-2.6037,5.4874,0;-4.5793,5.1441,0;-3.2491,6.258,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.9494,4.549,0;-4.2401,6.0903,0;-.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;-.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;-4.8822,6.8569,0;-4.1047,3.9035,0;-2.1111,5.573,0;-5.0715,5.0563,0;-3.0763,6.7272,0;.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;-1.0856,4.87,0;-.3189,4.2279,0;.1545,-2.1049,0;-.2316,5.7853,0;.4323,5.2293,0;

Duplicates DB08148_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p0.sdf

Formula	C₁₈H₂₀ClN₅
MW	341.84
InChIKey	QOZMRRGNAZNWDN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
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	2.68
logP	3.8735
PSA	70.83
MR	100.232
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.7968
PM7_Total_Energy_ev	-3677.85273
PM7_Electronic_Energy_ev	-29262.39134
PM7_Dipole_Debye	3.59566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	342.95
PM7_COSMO_Volue_cubic_ang	399.78
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.5928913163377865
OPENEYE_Name	[4-(4-chlorophenyl)-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]methanamine
SMILES	c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
Canonical_SMILES	NCC1(CCN(CC1)c1ncnc2c1cc[nH]2)c1ccc(cc1)Cl
InChI	1/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,13,14,6,15,16,18,7,9,10,8,11,12,17,24,23,21,19,20,22/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;;s13;s14;s9s13s14;s17;d7s11;s7d12;s6s11;s12s15s16;s18;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;s23;s23;/rC:-3.9339,4.3734,0;-2.6037,5.4874,0;-4.5793,5.1441,0;-3.2491,6.258,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.9494,4.549,0;-4.2401,6.0903,0;-.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;-.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;-4.8822,6.8569,0;-4.1047,3.9035,0;-2.1111,5.573,0;-5.0715,5.0563,0;-3.0763,6.7272,0;.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;-1.0856,4.87,0;-.3189,4.2279,0;.1545,-2.1049,0;-.2316,5.7853,0;.4323,5.2293,0;
Duplicates	DB08148_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p0.sdf