CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12446 (10207)

Formula C₁₈H₂₀N₄O

MW 308.38

InChIKey RBZNJGHIKXAKQE-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

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 3.06

logP 3.4133

PSA 73.83

MR 91.7132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.30381

PM7_Total_Energy_ev -3520.69037

PM7_Electronic_Energy_ev -27089.85377

PM7_Dipole_Debye 4.43173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 333.5

PM7_COSMO_Volue_cubic_ang 372.49

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 2.54420608150867

OPENEYE_Name 4-[(2-phenyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexanol

SMILES c1ccc(cc1)c2nc3c(cc[nH]3)c(n2)NC4CCC(CC4)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)Nc1nc(nc2c1cc[nH]2)c1ccccc1

InChI 1/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/f/h19-20H

InChI_3D 1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14-

AuxInfo 1/1/N:1,2,3,4,5,13,14,15,16,6,7,9,17,18,8,12,10,11,21,22,19,20,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;d8;s8;s9;;;s13;s14;s13s14;s15s16;s10d12;d11s12;s7s10;s11s17;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;/rC:-5.2988,-2.8257,0;-5.3031,-1.8256,0;-4.4335,-3.327,0;-4.4333,-1.3218,0;-3.5636,-2.8231,0;;.592,-.8146,0;-.9578,-.311,0;-3.5591,-1.818,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;-3.3413,2.0719,0;-4.0308,3.9604,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.5489,4.8309,0;-5.7314,-3.0763,0;-5.7368,-1.5769,0;-4.4335,-3.827,0;-4.4354,-.8218,0;-3.131,-3.0738,0;.1545,.4755,0;1.092,-.8146,0;-4.3254,1.7417,0;-4.8191,2.154,0;-2.264,3.0867,0;-2.376,2.4534,0;-5.1038,2.9347,0;-4.9948,3.5674,0;-3.0403,4.281,0;-2.5493,3.8673,0;-3.5114,1.6017,0;-3.8593,4.4301,0;.1545,-2.1049,0;-1.3928,1.4469,0;-5.5503,5.3309,0;

Duplicates DB12446

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12446.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12446.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12446.sdf

Formula	C₁₈H₂₀N₄O
MW	308.38
InChIKey	RBZNJGHIKXAKQE-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
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	3.06
logP	3.4133
PSA	73.83
MR	91.7132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.30381
PM7_Total_Energy_ev	-3520.69037
PM7_Electronic_Energy_ev	-27089.85377
PM7_Dipole_Debye	4.43173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	333.5
PM7_COSMO_Volue_cubic_ang	372.49
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	2.54420608150867
OPENEYE_Name	4-[(2-phenyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexanol
SMILES	c1ccc(cc1)c2nc3c(cc[nH]3)c(n2)NC4CCC(CC4)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)Nc1nc(nc2c1cc[nH]2)c1ccccc1
InChI	1/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/f/h19-20H
InChI_3D	1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14-
AuxInfo	1/1/N:1,2,3,4,5,13,14,15,16,6,7,9,17,18,8,12,10,11,21,22,19,20,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;d8;s8;s9;;;s13;s14;s13s14;s15s16;s10d12;d11s12;s7s10;s11s17;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;/rC:-5.2988,-2.8257,0;-5.3031,-1.8256,0;-4.4335,-3.327,0;-4.4333,-1.3218,0;-3.5636,-2.8231,0;;.592,-.8146,0;-.9578,-.311,0;-3.5591,-1.818,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;-3.3413,2.0719,0;-4.0308,3.9604,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.5489,4.8309,0;-5.7314,-3.0763,0;-5.7368,-1.5769,0;-4.4335,-3.827,0;-4.4354,-.8218,0;-3.131,-3.0738,0;.1545,.4755,0;1.092,-.8146,0;-4.3254,1.7417,0;-4.8191,2.154,0;-2.264,3.0867,0;-2.376,2.4534,0;-5.1038,2.9347,0;-4.9948,3.5674,0;-3.0403,4.281,0;-2.5493,3.8673,0;-3.5114,1.6017,0;-3.8593,4.4301,0;.1545,-2.1049,0;-1.3928,1.4469,0;-5.5503,5.3309,0;
Duplicates	DB12446
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12446.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12446.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12446.sdf