CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07655 (7140)

Formula C₂₀H₁₈N₄O

MW 330.39

InChIKey MPJYGQHMIFDQIN-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

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 2.92

logP 3.7691

PSA 73.83

MR 100.035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.18912

PM7_Total_Energy_ev -3738.61073

PM7_Electronic_Energy_ev -29925.14817

PM7_Dipole_Debye 4.22777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 338.38

PM7_COSMO_Volue_cubic_ang 396.74

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 2.3712716505348954

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

SMILES c1ccc(cc1)c2c3c(ncnc3NCCO)[nH]c2c4ccccc4

Canonical_SMILES OCCNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1

InChI 1/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)/f/h21,24H

InChI_3D 1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,19,20,11,13,14,15,12,16,18,17,24,22,21,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;s19;d11s17;s11d18;s16s17;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s23;s24;s25;/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;-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;-4.4239,2.6969,0;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;-2.4418,2.1299,0;-2.9418,1.2639,0;-3.8079,1.7639,0;-3.3079,2.6299,0;.1545,-2.1049,0;-1.3928,1.4469,0;-4.8569,2.4469,0;

Duplicates DB07655

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07655.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07655.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07655.sdf

Formula	C₂₀H₁₈N₄O
MW	330.39
InChIKey	MPJYGQHMIFDQIN-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
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	2.92
logP	3.7691
PSA	73.83
MR	100.035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.18912
PM7_Total_Energy_ev	-3738.61073
PM7_Electronic_Energy_ev	-29925.14817
PM7_Dipole_Debye	4.22777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	338.38
PM7_COSMO_Volue_cubic_ang	396.74
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	2.3712716505348954
OPENEYE_Name	2-[(5,6-diphenyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol
SMILES	c1ccc(cc1)c2c3c(ncnc3NCCO)[nH]c2c4ccccc4
Canonical_SMILES	OCCNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1
InChI	1/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)/f/h21,24H
InChI_3D	1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,19,20,11,13,14,15,12,16,18,17,24,22,21,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;s19;d11s17;s11d18;s16s17;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s23;s24;s25;/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;-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;-4.4239,2.6969,0;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;-2.4418,2.1299,0;-2.9418,1.2639,0;-3.8079,1.7639,0;-3.3079,2.6299,0;.1545,-2.1049,0;-1.3928,1.4469,0;-4.8569,2.4469,0;
Duplicates	DB07655
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07655.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07655.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07655.sdf