CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08361_p0 (7952)

Formula C₁₈H₂₄N₆O

MW 340.43

InChIKey NZNTWOVDIXCHHS-GJCIOOLPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.8559

PSA 118.95

MR 98.5707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.8174

PM7_Total_Energy_ev -3948.10502

PM7_Electronic_Energy_ev -33003.9828

PM7_Dipole_Debye 2.80216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 351.75

PM7_COSMO_Volue_cubic_ang 419.12

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 2.6029393520843795

OPENEYE_Name 2-[[(1~{R},2~{S})-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide

SMILES c1cc(cc(c1)Nc2c(cnc(n2)NC3CCCCC3N)C(=O)N)C

Canonical_SMILES N[C@H]1CCCC[C@H]1Nc1ncc(c(n1)Nc1cccc(c1)C)C(=O)N

InChI 1/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/f/h22-23H,20H2

InChI_3D 1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1

AuxInfo 1/1/N:18,12,13,1,2,3,14,15,4,5,7,8,6,16,17,11,9,10,22,21,19,23,24,20,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;s6;;s6;;s12;s12;s13;s14;s15s16;s7;s5d10;d9s10;s11;s16;s8s9;s10s17;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s21;s21;s22;s22;s23;s24;/rC:3.4774,-2.0028,0;3.4745,-3.0028,0;2.6069,-1.5002,0;1.7394,-3.0027,0;0,1.0051,0;;2.6099,-3.5053,0;1.7334,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;3.907,4.7863,0;4.2472,3.846,0;2.9236,4.9676,0;3.5974,3.0791,0;2.2737,4.2008,0;2.6073,3.2526,0;2.6113,-4.5053,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;.7505,3.3391,0;.8674,-1.4976,0;2.6023,1.5026,0;-.864,-1.5012,0;3.9108,-1.7534,0;3.9075,-3.2528,0;2.6083,-1.0002,0;1.3071,-3.254,0;-.4337,1.2538,0;3.91,5.2863,0;4.3998,4.8713,0;4.681,4.0947,0;4.5671,3.4617,0;2.492,5.2202,0;3.0978,5.4363,0;4.0297,2.8278,0;3.4259,2.6094,0;1.955,4.586,0;2.1143,3.1691,0;2.1113,-4.5061,0;3.1113,-4.5046,0;2.6121,-5.0053,0;-1.7327,.4976,0;-2.1647,-.253,0;.3197,3.5929,0;.7462,2.8391,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates DB08361_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p0.sdf

Formula	C₁₈H₂₄N₆O
MW	340.43
InChIKey	NZNTWOVDIXCHHS-GJCIOOLPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.8559
PSA	118.95
MR	98.5707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.8174
PM7_Total_Energy_ev	-3948.10502
PM7_Electronic_Energy_ev	-33003.9828
PM7_Dipole_Debye	2.80216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	351.75
PM7_COSMO_Volue_cubic_ang	419.12
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	2.6029393520843795
OPENEYE_Name	2-[[(1~{R},2~{S})-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILES	c1cc(cc(c1)Nc2c(cnc(n2)NC3CCCCC3N)C(=O)N)C
Canonical_SMILES	N[C@H]1CCCC[C@H]1Nc1ncc(c(n1)Nc1cccc(c1)C)C(=O)N
InChI	1/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/f/h22-23H,20H2
InChI_3D	1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
AuxInfo	1/1/N:18,12,13,1,2,3,14,15,4,5,7,8,6,16,17,11,9,10,22,21,19,23,24,20,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;s6;;s6;;s12;s12;s13;s14;s15s16;s7;s5d10;d9s10;s11;s16;s8s9;s10s17;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s21;s21;s22;s22;s23;s24;/rC:3.4774,-2.0028,0;3.4745,-3.0028,0;2.6069,-1.5002,0;1.7394,-3.0027,0;0,1.0051,0;;2.6099,-3.5053,0;1.7334,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;3.907,4.7863,0;4.2472,3.846,0;2.9236,4.9676,0;3.5974,3.0791,0;2.2737,4.2008,0;2.6073,3.2526,0;2.6113,-4.5053,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;.7505,3.3391,0;.8674,-1.4976,0;2.6023,1.5026,0;-.864,-1.5012,0;3.9108,-1.7534,0;3.9075,-3.2528,0;2.6083,-1.0002,0;1.3071,-3.254,0;-.4337,1.2538,0;3.91,5.2863,0;4.3998,4.8713,0;4.681,4.0947,0;4.5671,3.4617,0;2.492,5.2202,0;3.0978,5.4363,0;4.0297,2.8278,0;3.4259,2.6094,0;1.955,4.586,0;2.1143,3.1691,0;2.1113,-4.5061,0;3.1113,-4.5046,0;2.6121,-5.0053,0;-1.7327,.4976,0;-2.1647,-.253,0;.3197,3.5929,0;.7462,2.8391,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	DB08361_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p0.sdf