CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06880_p0 (6205)

Formula C₁₅H₂₅N₃O

MW 263.38

InChIKey RIKCMKYTGBHVSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.184

PSA 72.35

MR 80.5788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.64756

PM7_Total_Energy_ev -3033.2531

PM7_Electronic_Energy_ev -23530.84133

PM7_Dipole_Debye 2.97863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev 1.203

PM7_COSMO_Area_square_ang 307.12

PM7_COSMO_Volue_cubic_ang 356.4

PM7_Electron_Affinity_ev -1.203

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 10.427

PM7_Global_Hardness_ev 5.2135

PM7_Global_Softness_ev 0.19180972475304497

PM7_Chemical_Potential_ev -4.0105

PM7_Electronigativity_ev 4.0105

PM7_Back_Donation_Energy_ev -1.303375

PM7_Electrophilicity_ev 1.5425443799750647

OPENEYE_Name (2~{S})-2-amino-1-[(2~{S},5~{R})-2-(aminomethyl)-5-prop-1-ynyl-pyrrolidin-1-yl]-2-cyclopentyl-ethanone

SMILES C(#CC)C1CCC(N1C(=O)C(C2CCCC2)N)CN

Canonical_SMILES CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C1CCCC1)N)CN

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

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/t12-,13-,14-/m0/s1

AuxInfo 1/0/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)/rA:44cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.9056,.241,0;-2.8194,-.1652,0;.4993,2.5426,0;-3.2839,3.1027,0;-3.4953,4.0818,0;;-2.2879,2.9989,0;-2.626,4.5851,0;1.0015,0,0;-.3065,.9518,0;-1.8844,3.914,0;1.3133,.9518,0;-3.7332,-.5714,0;2.9108,.2372,0;-.3675,3.0413,0;.5008,1.5426,0;3.8236,-.1711,0;.1312,3.9081,0;1.3645,3.0439,0;-3.781,3.0493,0;-3.2831,2.6027,0;-3.6995,4.5382,0;-3.9704,3.9261,0;.0518,-.4973,0;-.4893,-.1031,0;-2.391,2.5097,0;-1.812,2.8457,0;-2.254,4.9192,0;-2.9199,4.9896,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-1.5903,4.3183,0;1.5638,1.3845,0;-3.9363,-.1145,0;-3.5301,-1.0283,0;-4.1901,-.7745,0;2.7066,-.2192,0;3.1149,.6937,0;-.6169,2.6079,0;3.875,-.6684,0;4.2286,.1221,0;-.1195,4.3407,0;.6312,3.9088,0;

Duplicates DB06880_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p0.sdf

Formula	C₁₅H₂₅N₃O
MW	263.38
InChIKey	RIKCMKYTGBHVSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.184
PSA	72.35
MR	80.5788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.64756
PM7_Total_Energy_ev	-3033.2531
PM7_Electronic_Energy_ev	-23530.84133
PM7_Dipole_Debye	2.97863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	1.203
PM7_COSMO_Area_square_ang	307.12
PM7_COSMO_Volue_cubic_ang	356.4
PM7_Electron_Affinity_ev	-1.203
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	10.427
PM7_Global_Hardness_ev	5.2135
PM7_Global_Softness_ev	0.19180972475304497
PM7_Chemical_Potential_ev	-4.0105
PM7_Electronigativity_ev	4.0105
PM7_Back_Donation_Energy_ev	-1.303375
PM7_Electrophilicity_ev	1.5425443799750647
OPENEYE_Name	(2~{S})-2-amino-1-[(2~{S},5~{R})-2-(aminomethyl)-5-prop-1-ynyl-pyrrolidin-1-yl]-2-cyclopentyl-ethanone
SMILES	C(#CC)C1CCC(N1C(=O)C(C2CCCC2)N)CN
Canonical_SMILES	CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C1CCCC1)N)CN
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
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/t12-,13-,14-/m0/s1
AuxInfo	1/0/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)/rA:44cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.9056,.241,0;-2.8194,-.1652,0;.4993,2.5426,0;-3.2839,3.1027,0;-3.4953,4.0818,0;;-2.2879,2.9989,0;-2.626,4.5851,0;1.0015,0,0;-.3065,.9518,0;-1.8844,3.914,0;1.3133,.9518,0;-3.7332,-.5714,0;2.9108,.2372,0;-.3675,3.0413,0;.5008,1.5426,0;3.8236,-.1711,0;.1312,3.9081,0;1.3645,3.0439,0;-3.781,3.0493,0;-3.2831,2.6027,0;-3.6995,4.5382,0;-3.9704,3.9261,0;.0518,-.4973,0;-.4893,-.1031,0;-2.391,2.5097,0;-1.812,2.8457,0;-2.254,4.9192,0;-2.9199,4.9896,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-1.5903,4.3183,0;1.5638,1.3845,0;-3.9363,-.1145,0;-3.5301,-1.0283,0;-4.1901,-.7745,0;2.7066,-.2192,0;3.1149,.6937,0;-.6169,2.6079,0;3.875,-.6684,0;4.2286,.1221,0;-.1195,4.3407,0;.6312,3.9088,0;
Duplicates	DB06880_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06880_p0.sdf