CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06880_p7 (6206)

Formula C₁₅H₂₇N₃O

MW 265.4

InChIKey RIKCMKYTGBHVSX-QSQMZIBUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP -0.6502

PSA 75.59

MR 83.0942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 340.12993

PM7_Total_Energy_ev -3045.00504

PM7_Electronic_Energy_ev -24460.53263

PM7_Dipole_Debye 11.90127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.059

PM7_LUMO_Energy_ev -6.383

PM7_COSMO_Area_square_ang 306.95

PM7_COSMO_Volue_cubic_ang 362.69

PM7_Electron_Affinity_ev 6.383

PM7_Ionization_Energy_ev 16.059

PM7_Energy_Gap_ev 9.676

PM7_Global_Hardness_ev 4.838

PM7_Global_Softness_ev 0.20669698222405952

PM7_Chemical_Potential_ev -11.221

PM7_Electronigativity_ev 11.221

PM7_Back_Donation_Energy_ev -1.2095

PM7_Electrophilicity_ev 13.012695431996693

OPENEYE_Name [(2~{S},5~{R})-1-[(2~{S})-2-azaniumyl-2-cyclopentyl-acetyl]-5-prop-1-ynyl-pyrrolidin-2-yl]methylammonium

SMILES C(#CC)C1CCC(N1C(=O)C(C2CCCC2)[NH3+])C[NH3+]

Canonical_SMILES CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C1CCCC1)[NH3+])C[NH3+]

InChI 1/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/p+2/fC15H27N3O/h16-17H/q+2

InChI_3D 1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/p+2/t12-,13-,14-/m0/s1

AuxInfo 1/1/N:13,2,4,5,1,7,8,6,9,14,11,10,12,15,3,17,18,16,19/E:(3,4)(6,7)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s4;s5;s6;s1s6;s7s8;s9;s2;s12;s3s11;s3s10s12;s14;s15;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s17;s17;s18;s18;s17;s18;/rC:-1.9056,.241,0;-2.8194,-.1652,0;.4981,3.2926,0;-.3072,6.7077,0;.6719,6.919,0;;-.411,5.7117,0;1.1752,6.0498,0;1.0015,0,0;-.3065,.9518,0;.504,5.3082,0;1.3133,.9518,0;-3.7332,-.5714,0;1.8142,1.8173,0;-.3687,3.7913,0;.5008,1.5426,0;2.3151,2.6828,0;-.8673,2.9245,0;1.3634,3.7939,0;-.3607,7.2048,0;-.8072,6.7068,0;1.1282,7.1233,0;.5161,7.3942,0;.0518,-.4973,0;-.4893,-.1031,0;-.9003,5.8147,0;-.5642,5.2357,0;1.5093,5.6778,0;1.5797,6.3437,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;.9084,5.0141,0;1.7697,.7476,0;-3.9363,-.1145,0;-3.5301,-1.0283,0;-4.1901,-.7745,0;1.3815,2.0678,0;2.247,1.5668,0;-.8021,4.0406,0;1.8824,2.9332,0;2.5656,3.1155,0;-1.3007,3.1738,0;-.4339,2.6751,0;2.7479,2.4323,0;-1.1167,2.4911,0;

Duplicates DB06880_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p7.sdf

Formula	C₁₅H₂₇N₃O
MW	265.4
InChIKey	RIKCMKYTGBHVSX-QSQMZIBUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	-0.6502
PSA	75.59
MR	83.0942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	340.12993
PM7_Total_Energy_ev	-3045.00504
PM7_Electronic_Energy_ev	-24460.53263
PM7_Dipole_Debye	11.90127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.059
PM7_LUMO_Energy_ev	-6.383
PM7_COSMO_Area_square_ang	306.95
PM7_COSMO_Volue_cubic_ang	362.69
PM7_Electron_Affinity_ev	6.383
PM7_Ionization_Energy_ev	16.059
PM7_Energy_Gap_ev	9.676
PM7_Global_Hardness_ev	4.838
PM7_Global_Softness_ev	0.20669698222405952
PM7_Chemical_Potential_ev	-11.221
PM7_Electronigativity_ev	11.221
PM7_Back_Donation_Energy_ev	-1.2095
PM7_Electrophilicity_ev	13.012695431996693
OPENEYE_Name	[(2~{S},5~{R})-1-[(2~{S})-2-azaniumyl-2-cyclopentyl-acetyl]-5-prop-1-ynyl-pyrrolidin-2-yl]methylammonium
SMILES	C(#CC)C1CCC(N1C(=O)C(C2CCCC2)[NH3+])C[NH3+]
Canonical_SMILES	CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C1CCCC1)[NH3+])C[NH3+]
InChI	1/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/p+2/fC15H27N3O/h16-17H/q+2
InChI_3D	1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/p+2/t12-,13-,14-/m0/s1
AuxInfo	1/1/N:13,2,4,5,1,7,8,6,9,14,11,10,12,15,3,17,18,16,19/E:(3,4)(6,7)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s4;s5;s6;s1s6;s7s8;s9;s2;s12;s3s11;s3s10s12;s14;s15;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s17;s17;s18;s18;s17;s18;/rC:-1.9056,.241,0;-2.8194,-.1652,0;.4981,3.2926,0;-.3072,6.7077,0;.6719,6.919,0;;-.411,5.7117,0;1.1752,6.0498,0;1.0015,0,0;-.3065,.9518,0;.504,5.3082,0;1.3133,.9518,0;-3.7332,-.5714,0;1.8142,1.8173,0;-.3687,3.7913,0;.5008,1.5426,0;2.3151,2.6828,0;-.8673,2.9245,0;1.3634,3.7939,0;-.3607,7.2048,0;-.8072,6.7068,0;1.1282,7.1233,0;.5161,7.3942,0;.0518,-.4973,0;-.4893,-.1031,0;-.9003,5.8147,0;-.5642,5.2357,0;1.5093,5.6778,0;1.5797,6.3437,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;.9084,5.0141,0;1.7697,.7476,0;-3.9363,-.1145,0;-3.5301,-1.0283,0;-4.1901,-.7745,0;1.3815,2.0678,0;2.247,1.5668,0;-.8021,4.0406,0;1.8824,2.9332,0;2.5656,3.1155,0;-1.3007,3.1738,0;-.4339,2.6751,0;2.7479,2.4323,0;-1.1167,2.4911,0;
Duplicates	DB06880_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p7.sdf