CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12218_p0 (9961)

Formula C₂₁H₂₅ClN₆O₂

MW 428.92

InChIKey JDUBGYFRJFOXQC-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.3051

PSA 120.16

MR 118.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.7031

PM7_Total_Energy_ev -4891.14271

PM7_Electronic_Energy_ev -42512.45027

PM7_Dipole_Debye 4.17184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 422.96

PM7_COSMO_Volue_cubic_ang 501.79

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.634449627791563

OPENEYE_Name 4-amino-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-hydroxy-propyl]-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

SMILES c1cc(ccc1C(CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl

Canonical_SMILES OCC[C@@H](c1ccc(cc1)Cl)NC(=O)C1(N)CCN(CC1)c1ncnc2c1cc[nH]2

InChI 1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/f/h24,27H

InChI_3D 1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,19,14,15,6,16,17,20,7,9,10,8,21,11,12,13,18,30,26,24,22,23,27,25,29,28/E:(1,2)(3,4)(7,8)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;;;s14;s15;s13s14s15;;s19;s9s19;d7s11;s7d12;s6s11;s12s16s17;s18;s13s21;d13;s20;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s24;s26;s26;s27;s29;/rC:1.7027,7.423,0;3.0329,6.309,0;2.3481,8.1936,0;3.6783,7.0797,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;2.0484,6.4846,0;3.3392,8.0259,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.7022,4.549,0;-2.6933,2.7098,0;-.9583,2.7098,0;-2.6933,1.7046,0;-.9583,1.7046,0;-1.8258,3.2073,0;1.6915,4.5009,0;2.4581,3.8588,0;.9248,5.1429,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.9494,4.549,0;.2828,4.3763,0;-1.0451,5.4883,0;3.2248,3.2168,0;3.9812,8.7926,0;1.2101,7.5086,0;3.2037,5.8391,0;2.1753,8.6628,0;4.1705,6.9919,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.8634,3.18,0;-3.1858,2.6235,0;-.4658,2.6235,0;-.7882,3.18,0;-3.1855,1.7924,0;-2.8662,1.2354,0;-.7854,1.2354,0;-.4661,1.7924,0;1.3704,4.1176,0;2.0125,4.8842,0;2.7792,4.2422,0;2.1371,3.4755,0;.5415,5.464,0;.1545,-2.1049,0;-2.7779,5.0186,0;-3.4419,4.4626,0;.4542,3.9066,0;3.6945,3.3883,0;

Duplicates DB12218_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p0.sdf

Formula	C₂₁H₂₅ClN₆O₂
MW	428.92
InChIKey	JDUBGYFRJFOXQC-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.3051
PSA	120.16
MR	118.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.7031
PM7_Total_Energy_ev	-4891.14271
PM7_Electronic_Energy_ev	-42512.45027
PM7_Dipole_Debye	4.17184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	422.96
PM7_COSMO_Volue_cubic_ang	501.79
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.634449627791563
OPENEYE_Name	4-amino-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-hydroxy-propyl]-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILES	c1cc(ccc1C(CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl
Canonical_SMILES	OCC[C@@H](c1ccc(cc1)Cl)NC(=O)C1(N)CCN(CC1)c1ncnc2c1cc[nH]2
InChI	1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/f/h24,27H
InChI_3D	1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,19,14,15,6,16,17,20,7,9,10,8,21,11,12,13,18,30,26,24,22,23,27,25,29,28/E:(1,2)(3,4)(7,8)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;;;s14;s15;s13s14s15;;s19;s9s19;d7s11;s7d12;s6s11;s12s16s17;s18;s13s21;d13;s20;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s24;s26;s26;s27;s29;/rC:1.7027,7.423,0;3.0329,6.309,0;2.3481,8.1936,0;3.6783,7.0797,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;2.0484,6.4846,0;3.3392,8.0259,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.7022,4.549,0;-2.6933,2.7098,0;-.9583,2.7098,0;-2.6933,1.7046,0;-.9583,1.7046,0;-1.8258,3.2073,0;1.6915,4.5009,0;2.4581,3.8588,0;.9248,5.1429,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.9494,4.549,0;.2828,4.3763,0;-1.0451,5.4883,0;3.2248,3.2168,0;3.9812,8.7926,0;1.2101,7.5086,0;3.2037,5.8391,0;2.1753,8.6628,0;4.1705,6.9919,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.8634,3.18,0;-3.1858,2.6235,0;-.4658,2.6235,0;-.7882,3.18,0;-3.1855,1.7924,0;-2.8662,1.2354,0;-.7854,1.2354,0;-.4661,1.7924,0;1.3704,4.1176,0;2.0125,4.8842,0;2.7792,4.2422,0;2.1371,3.4755,0;.5415,5.464,0;.1545,-2.1049,0;-2.7779,5.0186,0;-3.4419,4.4626,0;.4542,3.9066,0;3.6945,3.3883,0;
Duplicates	DB12218_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p0.sdf