CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07647 (7131)

Formula C₂₁H₂₀N₄O

MW 344.42

InChIKey VBASHTSSQNDDAS-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.1576

PSA 73.83

MR 104.842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.75609

PM7_Total_Energy_ev -3888.75519

PM7_Electronic_Energy_ev -32003.9525

PM7_Dipole_Debye 4.22492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 357.22

PM7_COSMO_Volue_cubic_ang 419.75

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 2.3608949044585987

OPENEYE_Name (2~{R})-1-[(5,6-diphenyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol

SMILES c1ccc(cc1)c2c3c(ncnc3NCC(C)O)[nH]c2c4ccccc4

Canonical_SMILES C[C@H](CNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1)O

InChI 1/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/f/h22,25H

InChI_3D 1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,11,21,13,14,15,12,16,18,17,25,23,22,24,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;;s19s20;d11s17;s11d18;s16s17;s18s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s24;s25;s26;/rC:1.1622,3.5763,0;3.6024,-.8144,0;1.8334,2.8351,0;.1834,3.3713,0;3.105,-1.682,0;3.1048,.053,0;1.5228,1.8791,0;-.1273,2.4153,0;2.0998,-1.682,0;2.0996,.053,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;1.592,-.8145,0;;.592,-.8146,0;-.9578,-1.3181,0;-1.8258,.1969,0;-4.4239,2.6969,0;-2.6918,1.6969,0;-3.5579,2.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-3.0579,3.0629,0;1.3167,4.0518,0;4.1024,-.8144,0;2.3224,2.9397,0;-.1506,3.7433,0;3.3556,-2.1146,0;3.3555,.4857,0;1.8584,1.5085,0;-.6167,2.3128,0;1.8511,-2.1158,0;1.8509,.4867,0;-3.1265,-1.5674,0;-4.1739,3.1299,0;-4.6739,2.2639,0;-4.8569,2.9469,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-3.8079,1.7639,0;.1545,-2.1049,0;-1.3928,1.4469,0;-3.3079,3.4959,0;

Duplicates DB07647

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07647.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07647.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07647.sdf

Formula	C₂₁H₂₀N₄O
MW	344.42
InChIKey	VBASHTSSQNDDAS-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.1576
PSA	73.83
MR	104.842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.75609
PM7_Total_Energy_ev	-3888.75519
PM7_Electronic_Energy_ev	-32003.9525
PM7_Dipole_Debye	4.22492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	357.22
PM7_COSMO_Volue_cubic_ang	419.75
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	2.3608949044585987
OPENEYE_Name	(2~{R})-1-[(5,6-diphenyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
SMILES	c1ccc(cc1)c2c3c(ncnc3NCC(C)O)[nH]c2c4ccccc4
Canonical_SMILES	C[C@H](CNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1)O
InChI	1/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/f/h22,25H
InChI_3D	1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,11,21,13,14,15,12,16,18,17,25,23,22,24,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;;s19s20;d11s17;s11d18;s16s17;s18s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s24;s25;s26;/rC:1.1622,3.5763,0;3.6024,-.8144,0;1.8334,2.8351,0;.1834,3.3713,0;3.105,-1.682,0;3.1048,.053,0;1.5228,1.8791,0;-.1273,2.4153,0;2.0998,-1.682,0;2.0996,.053,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;1.592,-.8145,0;;.592,-.8146,0;-.9578,-1.3181,0;-1.8258,.1969,0;-4.4239,2.6969,0;-2.6918,1.6969,0;-3.5579,2.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-3.0579,3.0629,0;1.3167,4.0518,0;4.1024,-.8144,0;2.3224,2.9397,0;-.1506,3.7433,0;3.3556,-2.1146,0;3.3555,.4857,0;1.8584,1.5085,0;-.6167,2.3128,0;1.8511,-2.1158,0;1.8509,.4867,0;-3.1265,-1.5674,0;-4.1739,3.1299,0;-4.6739,2.2639,0;-4.8569,2.9469,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-3.8079,1.7639,0;.1545,-2.1049,0;-1.3928,1.4469,0;-3.3079,3.4959,0;
Duplicates	DB07647
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07647.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07647.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07647.sdf