CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02559_p0 (2836)

Formula C₁₇H₃₃N₅

MW 307.48

InChIKey HDQIGGQUKAQTGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.7518

PSA 79.34

MR 101.036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.3498

PM7_Total_Energy_ev -3464.47174

PM7_Electronic_Energy_ev -30418.69031

PM7_Dipole_Debye 2.18082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev 2.687

PM7_COSMO_Area_square_ang 339.37

PM7_COSMO_Volue_cubic_ang 402.25

PM7_Electron_Affinity_ev -2.687

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 11.319

PM7_Global_Hardness_ev 5.6595

PM7_Global_Softness_ev 0.17669405424507464

PM7_Chemical_Potential_ev -2.9725

PM7_Electronigativity_ev 2.9725

PM7_Back_Donation_Energy_ev -1.414875

PM7_Electrophilicity_ev 0.7806127970668787

OPENEYE_Name (2~{R},4~{R},4~{a}~{R},6~{S},8~{a}~{S})-6-[[(1~{R},3~{a}~{R},7~{a}~{S})-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-1-yl]methyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinazoline-2,4-diamine

SMILES C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N

Canonical_SMILES N[C@H]1N[C@@H](N)[C@H]2[C@@H](N1)CC[C@@H](C2)CN1CC[C@@H]2[C@@H]1CCCC2

InChI 1/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2

InChI_3D 1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,6,7,9,8,17,12,10,11,14,13,15,16,21,22,18,19,20/rA:55cCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s4;;;s7;s3s7;s8;s4s8;s5s10;s6s11;s11;;s12;s14s16;s15s16;s9s13s17;s15;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;s22;s22;/rC:-3.6713,-3.8134,0;-3.6381,-2.8081,0;-2.8201,-4.3395,0;0,1.0056,0;-2.7538,-2.329,0;.8679,1.5135,0;-.9892,-4.2145,0;.8679,-.4977,0;-.3707,-3.4197,0;-1.9362,-3.8718,0;1.7371,0,0;;-1.903,-2.8653,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.5953,-1.6456,0;2.6012,1.5123,0;3.4748,.0023,0;-.9355,-2.586,0;3.2462,-1.2653,0;4.0721,2.6524,0;-3.8568,-4.2777,0;-4.1606,-3.7108,0;-4.133,-2.8796,0;-3.7954,-2.3335,0;-2.5122,-4.7334,0;-3.1537,-4.7119,0;-.4922,.9178,0;-.1728,1.4748,0;-3.0632,-1.9362,0;-2.4193,-1.9575,0;.5458,1.8959,0;1.19,1.8959,0;-.5647,-4.4787,0;-1.2076,-4.6643,0;1.1888,-.8812,0;.5468,-.881,0;.0117,-3.0975,0;-.0103,-3.7663,0;-2.3603,-3.6068,0;1.3044,.2505,0;-.4925,.0863,0;-1.8329,-2.3703,0;2.1697,.7572,0;2.2826,-.882,0;3.966,.9214,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;2.5998,2.0123,0;3.9078,-.2477,0;3.7386,-1.1787,0;3.0749,-1.735,0;3.7507,3.0354,0;4.5645,2.7392,0;

Duplicates DB02559_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p0.sdf

Formula	C₁₇H₃₃N₅
MW	307.48
InChIKey	HDQIGGQUKAQTGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.7518
PSA	79.34
MR	101.036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.3498
PM7_Total_Energy_ev	-3464.47174
PM7_Electronic_Energy_ev	-30418.69031
PM7_Dipole_Debye	2.18082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	2.687
PM7_COSMO_Area_square_ang	339.37
PM7_COSMO_Volue_cubic_ang	402.25
PM7_Electron_Affinity_ev	-2.687
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	11.319
PM7_Global_Hardness_ev	5.6595
PM7_Global_Softness_ev	0.17669405424507464
PM7_Chemical_Potential_ev	-2.9725
PM7_Electronigativity_ev	2.9725
PM7_Back_Donation_Energy_ev	-1.414875
PM7_Electrophilicity_ev	0.7806127970668787
OPENEYE_Name	(2~{R},4~{R},4~{a}~{R},6~{S},8~{a}~{S})-6-[[(1~{R},3~{a}~{R},7~{a}~{S})-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-1-yl]methyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinazoline-2,4-diamine
SMILES	C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N
Canonical_SMILES	N[C@H]1N[C@@H](N)[C@H]2[C@@H](N1)CC[C@@H](C2)CN1CC[C@@H]2[C@@H]1CCCC2
InChI	1/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2
InChI_3D	1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,6,7,9,8,17,12,10,11,14,13,15,16,21,22,18,19,20/rA:55cCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s4;;;s7;s3s7;s8;s4s8;s5s10;s6s11;s11;;s12;s14s16;s15s16;s9s13s17;s15;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;s22;s22;/rC:-3.6713,-3.8134,0;-3.6381,-2.8081,0;-2.8201,-4.3395,0;0,1.0056,0;-2.7538,-2.329,0;.8679,1.5135,0;-.9892,-4.2145,0;.8679,-.4977,0;-.3707,-3.4197,0;-1.9362,-3.8718,0;1.7371,0,0;;-1.903,-2.8653,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.5953,-1.6456,0;2.6012,1.5123,0;3.4748,.0023,0;-.9355,-2.586,0;3.2462,-1.2653,0;4.0721,2.6524,0;-3.8568,-4.2777,0;-4.1606,-3.7108,0;-4.133,-2.8796,0;-3.7954,-2.3335,0;-2.5122,-4.7334,0;-3.1537,-4.7119,0;-.4922,.9178,0;-.1728,1.4748,0;-3.0632,-1.9362,0;-2.4193,-1.9575,0;.5458,1.8959,0;1.19,1.8959,0;-.5647,-4.4787,0;-1.2076,-4.6643,0;1.1888,-.8812,0;.5468,-.881,0;.0117,-3.0975,0;-.0103,-3.7663,0;-2.3603,-3.6068,0;1.3044,.2505,0;-.4925,.0863,0;-1.8329,-2.3703,0;2.1697,.7572,0;2.2826,-.882,0;3.966,.9214,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;2.5998,2.0123,0;3.9078,-.2477,0;3.7386,-1.1787,0;3.0749,-1.735,0;3.7507,3.0354,0;4.5645,2.7392,0;
Duplicates	DB02559_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p0.sdf