CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12218_p7 (9962)

Formula C₂₁H₂₆ClN₆O₂

MW 429.93

InChIKey JDUBGYFRJFOXQC-YSLOFGDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.888

PSA 121.78

MR 120.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.16662

PM7_Total_Energy_ev -4898.02784

PM7_Electronic_Energy_ev -44378.32195

PM7_Dipole_Debye 17.91238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.329

PM7_LUMO_Energy_ev -3.727

PM7_COSMO_Area_square_ang 412

PM7_COSMO_Volue_cubic_ang 508.7

PM7_Electron_Affinity_ev 3.727

PM7_Ionization_Energy_ev 11.329

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -7.528

PM7_Electronigativity_ev 7.528

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 7.4547203367534856

OPENEYE_Name [4-[[(1~{S})-1-(4-chlorophenyl)-3-hydroxy-propyl]carbamoyl]-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]ammonium

SMILES c1cc(ccc1C(CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl

Canonical_SMILES OCC[C@@H](c1ccc(cc1)Cl)NC(=O)C1([NH3+])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)/p+1/fC21H26ClN6O2/h23-24,27H/q+1

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)/p+1/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:56cCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-1.5692,8.3631,0;-2.6832,7.0329,0;-2.3399,9.0085,0;-3.4538,7.6783,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.7448,7.3786,0;-3.2861,8.6693,0;-.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;.3636,5.6129,0;1.0056,6.3796,0;-.4031,6.255,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.9494,4.549,0;-1.0451,5.4883,0;.2828,4.3763,0;1.6477,7.1463,0;-4.0527,9.3114,0;-1.0993,8.5339,0;-2.7688,6.5403,0;-2.2521,9.5007,0;-3.923,7.5054,0;.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;.0425,5.2296,0;.7469,5.2919,0;1.3889,6.0586,0;.6223,6.7006,0;-.0821,6.6383,0;.1545,-2.1049,0;-2.566,4.87,0;-3.3327,4.2279,0;-1.5376,5.5747,0;2.1401,7.0599,0;-3.2704,4.9323,0;

Duplicates DB12218_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p7.sdf

Formula	C₂₁H₂₆ClN₆O₂
MW	429.93
InChIKey	JDUBGYFRJFOXQC-YSLOFGDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.888
PSA	121.78
MR	120.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.16662
PM7_Total_Energy_ev	-4898.02784
PM7_Electronic_Energy_ev	-44378.32195
PM7_Dipole_Debye	17.91238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.329
PM7_LUMO_Energy_ev	-3.727
PM7_COSMO_Area_square_ang	412
PM7_COSMO_Volue_cubic_ang	508.7
PM7_Electron_Affinity_ev	3.727
PM7_Ionization_Energy_ev	11.329
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-7.528
PM7_Electronigativity_ev	7.528
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	7.4547203367534856
OPENEYE_Name	[4-[[(1~{S})-1-(4-chlorophenyl)-3-hydroxy-propyl]carbamoyl]-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]ammonium
SMILES	c1cc(ccc1C(CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl
Canonical_SMILES	OCC[C@@H](c1ccc(cc1)Cl)NC(=O)C1([NH3+])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)/p+1/fC21H26ClN6O2/h23-24,27H/q+1
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)/p+1/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:56cCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-1.5692,8.3631,0;-2.6832,7.0329,0;-2.3399,9.0085,0;-3.4538,7.6783,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.7448,7.3786,0;-3.2861,8.6693,0;-.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;.3636,5.6129,0;1.0056,6.3796,0;-.4031,6.255,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.9494,4.549,0;-1.0451,5.4883,0;.2828,4.3763,0;1.6477,7.1463,0;-4.0527,9.3114,0;-1.0993,8.5339,0;-2.7688,6.5403,0;-2.2521,9.5007,0;-3.923,7.5054,0;.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;.0425,5.2296,0;.7469,5.2919,0;1.3889,6.0586,0;.6223,6.7006,0;-.0821,6.6383,0;.1545,-2.1049,0;-2.566,4.87,0;-3.3327,4.2279,0;-1.5376,5.5747,0;2.1401,7.0599,0;-3.2704,4.9323,0;
Duplicates	DB12218_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12218_p7.sdf