CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2361_m1 (560)

Formula C₁₄H₁₈N₆O

MW 286.34

InChIKey MCGSCOLBFJQGHM-PDWSVUOVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.7465

PSA 101.88

MR 80.4039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.34699

PM7_Total_Energy_ev -3372.93011

PM7_Electronic_Energy_ev -24872.96782

PM7_Dipole_Debye 1.15465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 308.34

PM7_COSMO_Volue_cubic_ang 340.1

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.232

PM7_Electronigativity_ev 4.232

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.119505798816568

OPENEYE_Name [(1~{S},4~{R})-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol

SMILES c1nc2c(n1C3C=CC(C3)CO)nc(nc2NC4CC4)N

Canonical_SMILES OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1

InChI 1/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/f/h17H,15H2

InChI_3D 1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1

AuxInfo 1/1/N:6,8,9,7,10,14,1,11,13,12,2,4,3,5,19,15,20,17,16,18,21/E:(2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d6;;s8;;s6s10;s7s10;s8s9;s11;d1s2;s3d5;d4s5;s1s3s12;s5;s4s13;s14;s1;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s19;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.0521,-3.9792,0;1.1562,-2.9833,0;-.524,2.4417,0;-1.5089,2.2684,0;2.6384,-3.6416,0;1.9664,-4.3882,0;2.1348,-2.7774,0;-.866,1.5,0;1.0898,-5.9028,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;.5889,-6.7683,0;2.9178,-1.0115,0;.6189,-4.229,0;.7848,-2.6484,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;3.0421,-3.3466,0;2.9735,-4.0127,0;2.3708,-4.6823,0;2.5911,-2.5731,0;-1.1877,1.1172,0;1.5225,-6.1533,0;.657,-5.6523,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.433,1.25,0;.8384,-7.2016,0;

Duplicates ChEBI2361_m1;ChEBI2361_m2;ChEBI95335_m1;ChEBI95335_m2;ChEBI421707

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m1.sdf

Formula	C₁₄H₁₈N₆O
MW	286.34
InChIKey	MCGSCOLBFJQGHM-PDWSVUOVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.7465
PSA	101.88
MR	80.4039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.34699
PM7_Total_Energy_ev	-3372.93011
PM7_Electronic_Energy_ev	-24872.96782
PM7_Dipole_Debye	1.15465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	308.34
PM7_COSMO_Volue_cubic_ang	340.1
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.232
PM7_Electronigativity_ev	4.232
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.119505798816568
OPENEYE_Name	[(1~{S},4~{R})-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
SMILES	c1nc2c(n1C3C=CC(C3)CO)nc(nc2NC4CC4)N
Canonical_SMILES	OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1
InChI	1/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/f/h17H,15H2
InChI_3D	1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
AuxInfo	1/1/N:6,8,9,7,10,14,1,11,13,12,2,4,3,5,19,15,20,17,16,18,21/E:(2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d6;;s8;;s6s10;s7s10;s8s9;s11;d1s2;s3d5;d4s5;s1s3s12;s5;s4s13;s14;s1;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s19;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.0521,-3.9792,0;1.1562,-2.9833,0;-.524,2.4417,0;-1.5089,2.2684,0;2.6384,-3.6416,0;1.9664,-4.3882,0;2.1348,-2.7774,0;-.866,1.5,0;1.0898,-5.9028,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;.5889,-6.7683,0;2.9178,-1.0115,0;.6189,-4.229,0;.7848,-2.6484,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;3.0421,-3.3466,0;2.9735,-4.0127,0;2.3708,-4.6823,0;2.5911,-2.5731,0;-1.1877,1.1172,0;1.5225,-6.1533,0;.657,-5.6523,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.433,1.25,0;.8384,-7.2016,0;
Duplicates	ChEBI2361_m1;ChEBI2361_m2;ChEBI95335_m1;ChEBI95335_m2;ChEBI421707
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m1.sdf