CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02559_p7 (2837)

Formula C₁₇H₃₅N₅

MW 309.5

InChIKey HDQIGGQUKAQTGU-PAVXBWLFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.1802

PSA 85.12

MR 102.962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 340.16494

PM7_Total_Energy_ev -3476.899

PM7_Electronic_Energy_ev -31143.58432

PM7_Dipole_Debye 9.23121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.237

PM7_LUMO_Energy_ev -5.642

PM7_COSMO_Area_square_ang 345.28

PM7_COSMO_Volue_cubic_ang 409.95

PM7_Electron_Affinity_ev 5.642

PM7_Ionization_Energy_ev 16.237

PM7_Energy_Gap_ev 10.595

PM7_Global_Hardness_ev 5.2975

PM7_Global_Softness_ev 0.18876828692779613

PM7_Chemical_Potential_ev -10.9395

PM7_Electronigativity_ev 10.9395

PM7_Back_Donation_Energy_ev -1.324375

PM7_Electrophilicity_ev 11.29520153374233

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}-octahydro-1~{H}-indol-1-ium-1-yl]methyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinazolin-3-ium-2,4-diamine

SMILES C1CCC2C(C1)CC[NH+]2CC3CCC4C(C3)C([NH2+]C(N4)N)N

Canonical_SMILES N[C@@H]1N[C@H]2CC[C@@H](C[C@H]2[C@@H]([NH2+]1)N)C[N@H+]1CC[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/p+2/fC17H35N5/h21-22H/q+2

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/p+2/t11-,12+,13+,14-,15-,16+,17+/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,17,12,10,11,14,13,15,16,21,22,18,19,20/F:m/rA:57cCCCCCCCCCCCCCCCCCNN+N+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;s20;/rC:-4.045,-2.3729,0;-3.3478,-1.648,0;-3.7645,-3.3334,0;0,1.0056,0;-2.37,-1.8836,0;.8679,1.5135,0;-2.3202,-4.4656,0;.8679,-.4977,0;-1.3287,-4.2887,0;-2.7947,-3.5772,0;1.7371,0,0;;-2.0966,-2.8515,0;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;-1.1906,-3.2913,0;3.728,-1.8401,0;4.0721,2.6524,0;-4.4936,-2.5939,0;-4.3401,-1.9693,0;-3.7634,-1.3701,0;-3.1471,-1.1901,0;-3.7993,-3.8322,0;-4.2617,-3.387,0;-.4922,.9178,0;-.1728,1.4748,0;-2.3371,-1.3847,0;-1.8728,-1.8314,0;.5458,1.8959,0;1.19,1.8959,0;-2.1815,-4.9459,0;-2.7834,-4.6538,0;1.1888,-.8812,0;.5468,-.881,0;-.829,-4.3052,0;-1.2928,-4.7875,0;-2.9325,-3.0966,0;1.3044,.2505,0;-.4925,.0863,0;-2.0088,-3.3437,0;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;3.9672,.0893,0;4.2204,-1.7535,0;3.5567,-2.3098,0;3.7507,3.0354,0;4.5645,2.7392,0;3.6456,-.4676,0;-.7053,-3.4112,0;

Duplicates DB02559_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p7.sdf

Formula	C₁₇H₃₅N₅
MW	309.5
InChIKey	HDQIGGQUKAQTGU-PAVXBWLFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.1802
PSA	85.12
MR	102.962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	340.16494
PM7_Total_Energy_ev	-3476.899
PM7_Electronic_Energy_ev	-31143.58432
PM7_Dipole_Debye	9.23121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.237
PM7_LUMO_Energy_ev	-5.642
PM7_COSMO_Area_square_ang	345.28
PM7_COSMO_Volue_cubic_ang	409.95
PM7_Electron_Affinity_ev	5.642
PM7_Ionization_Energy_ev	16.237
PM7_Energy_Gap_ev	10.595
PM7_Global_Hardness_ev	5.2975
PM7_Global_Softness_ev	0.18876828692779613
PM7_Chemical_Potential_ev	-10.9395
PM7_Electronigativity_ev	10.9395
PM7_Back_Donation_Energy_ev	-1.324375
PM7_Electrophilicity_ev	11.29520153374233
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}-octahydro-1~{H}-indol-1-ium-1-yl]methyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinazolin-3-ium-2,4-diamine
SMILES	C1CCC2C(C1)CC[NH+]2CC3CCC4C(C3)C([NH2+]C(N4)N)N
Canonical_SMILES	N[C@@H]1N[C@H]2CC[C@@H](C[C@H]2[C@@H]([NH2+]1)N)C[N@H+]1CC[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/p+2/fC17H35N5/h21-22H/q+2
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/p+2/t11-,12+,13+,14-,15-,16+,17+/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,17,12,10,11,14,13,15,16,21,22,18,19,20/F:m/rA:57cCCCCCCCCCCCCCCCCCNN+N+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;s20;/rC:-4.045,-2.3729,0;-3.3478,-1.648,0;-3.7645,-3.3334,0;0,1.0056,0;-2.37,-1.8836,0;.8679,1.5135,0;-2.3202,-4.4656,0;.8679,-.4977,0;-1.3287,-4.2887,0;-2.7947,-3.5772,0;1.7371,0,0;;-2.0966,-2.8515,0;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;-1.1906,-3.2913,0;3.728,-1.8401,0;4.0721,2.6524,0;-4.4936,-2.5939,0;-4.3401,-1.9693,0;-3.7634,-1.3701,0;-3.1471,-1.1901,0;-3.7993,-3.8322,0;-4.2617,-3.387,0;-.4922,.9178,0;-.1728,1.4748,0;-2.3371,-1.3847,0;-1.8728,-1.8314,0;.5458,1.8959,0;1.19,1.8959,0;-2.1815,-4.9459,0;-2.7834,-4.6538,0;1.1888,-.8812,0;.5468,-.881,0;-.829,-4.3052,0;-1.2928,-4.7875,0;-2.9325,-3.0966,0;1.3044,.2505,0;-.4925,.0863,0;-2.0088,-3.3437,0;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;3.9672,.0893,0;4.2204,-1.7535,0;3.5567,-2.3098,0;3.7507,3.0354,0;4.5645,2.7392,0;3.6456,-.4676,0;-.7053,-3.4112,0;
Duplicates	DB02559_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02559_p7.sdf