CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03916_p0 (4213)

Formula C₂₂H₂₆ClN₇

MW 423.95

InChIKey RHOOHUMOHVIXEF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 4.1009

PSA 83.2

MR 128.557

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.67179

PM7_Total_Energy_ev -4622.21799

PM7_Electronic_Energy_ev -40779.92834

PM7_Dipole_Debye 4.55385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 433.51

PM7_COSMO_Volue_cubic_ang 507.09

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 3.047244890412801

OPENEYE_Name 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridyl]-~{N}-(3-chloro-4-methyl-phenyl)pyrimidin-2-amine

SMILES c1cc(cc(c1C)Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN

Canonical_SMILES NCCN1CCN(CC1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)Cl)C

InChI 1/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)/f/h27H

InChI_3D 1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)

AuxInfo 1/1/N:20,1,2,3,4,22,7,8,21,18,19,16,17,5,6,10,9,11,12,13,14,15,30,28,23,24,29,25,27,26/E:(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4;s3d5;s1;s2d6;s6d10;s4s9;s5;;;;s16;s17;s10;;s21;s7d14;s8d15;d13s15;s14s16s17;s18s19s21;s22;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s28;s29;/rC:-4.3344,-2.4952,0;-3.4677,-2.9939,0;-.8675,.4975,0;.8674,-1.4976,0;.8675,.4975,0;-2.598,-1.4925,0;-.8675,1.5027,0;.8674,-2.5027,0;;-4.333,-1.49,0;-2.5994,-2.4977,0;-3.4648,-.9835,0;0,-1,0;.8675,1.5027,0;-.8674,-2.5027,0;2.5981,1.4952,0;1.7352,3.0001,0;3.4701,1.9952,0;2.6071,3.5001,0;-5.1998,-.9913,0;4.3463,3.4975,0;5.2138,3.995,0;0,2.0104,0;0,-3.0102,0;-.8674,-1.4976,0;1.735,2.0001,0;3.4788,3.0001,0;6.0813,4.4924,0;-1.7349,-3.0002,0;-3.4633,.0165,0;-4.7675,-2.7452,0;-3.4684,-3.4939,0;-1.3001,.2469,0;1.3001,-1.247,0;1.3001,.2469,0;-2.1639,-1.2444,0;-1.3012,1.7514,0;1.3011,-2.7514,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;-5.4491,-1.4247,0;-4.9504,-.5579,0;-5.6332,-.742,0;4.0976,3.9313,0;4.5951,3.0638,0;5.4626,3.5612,0;4.9651,4.4287,0;6.5136,4.2412,0;6.0828,4.9924,0;-1.7363,-3.5002,0;

Duplicates DB03916_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p0.sdf

Formula	C₂₂H₂₆ClN₇
MW	423.95
InChIKey	RHOOHUMOHVIXEF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	4.1009
PSA	83.2
MR	128.557
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.67179
PM7_Total_Energy_ev	-4622.21799
PM7_Electronic_Energy_ev	-40779.92834
PM7_Dipole_Debye	4.55385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	433.51
PM7_COSMO_Volue_cubic_ang	507.09
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	3.047244890412801
OPENEYE_Name	4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridyl]-~{N}-(3-chloro-4-methyl-phenyl)pyrimidin-2-amine
SMILES	c1cc(cc(c1C)Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN
Canonical_SMILES	NCCN1CCN(CC1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)Cl)C
InChI	1/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)/f/h27H
InChI_3D	1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
AuxInfo	1/1/N:20,1,2,3,4,22,7,8,21,18,19,16,17,5,6,10,9,11,12,13,14,15,30,28,23,24,29,25,27,26/E:(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4;s3d5;s1;s2d6;s6d10;s4s9;s5;;;;s16;s17;s10;;s21;s7d14;s8d15;d13s15;s14s16s17;s18s19s21;s22;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s28;s29;/rC:-4.3344,-2.4952,0;-3.4677,-2.9939,0;-.8675,.4975,0;.8674,-1.4976,0;.8675,.4975,0;-2.598,-1.4925,0;-.8675,1.5027,0;.8674,-2.5027,0;;-4.333,-1.49,0;-2.5994,-2.4977,0;-3.4648,-.9835,0;0,-1,0;.8675,1.5027,0;-.8674,-2.5027,0;2.5981,1.4952,0;1.7352,3.0001,0;3.4701,1.9952,0;2.6071,3.5001,0;-5.1998,-.9913,0;4.3463,3.4975,0;5.2138,3.995,0;0,2.0104,0;0,-3.0102,0;-.8674,-1.4976,0;1.735,2.0001,0;3.4788,3.0001,0;6.0813,4.4924,0;-1.7349,-3.0002,0;-3.4633,.0165,0;-4.7675,-2.7452,0;-3.4684,-3.4939,0;-1.3001,.2469,0;1.3001,-1.247,0;1.3001,.2469,0;-2.1639,-1.2444,0;-1.3012,1.7514,0;1.3011,-2.7514,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;-5.4491,-1.4247,0;-4.9504,-.5579,0;-5.6332,-.742,0;4.0976,3.9313,0;4.5951,3.0638,0;5.4626,3.5612,0;4.9651,4.4287,0;6.5136,4.2412,0;6.0828,4.9924,0;-1.7363,-3.5002,0;
Duplicates	DB03916_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p0.sdf