CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08024_p0 (7546)

Formula C₂₀H₂₅N₃O

MW 323.44

InChIKey MUUVLSCVDXKQQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

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 2.33

logP 3.5116

PSA 72.35

MR 100.805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.99204

PM7_Total_Energy_ev -3647.89981

PM7_Electronic_Energy_ev -30428.9664

PM7_Dipole_Debye 3.08926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 347.13

PM7_COSMO_Volue_cubic_ang 427.18

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 2.571278288064916

OPENEYE_Name (2~{S})-2-amino-1-[(2~{S})-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

SMILES c1ccc(cc1)c2ccc(cc2)CC(C(=O)N3CCCC3CN)N

Canonical_SMILES NC[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)N

InChI 1/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2

InChI_3D 1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1

AuxInfo 1/0/N:1,2,3,14,4,5,15,8,9,6,7,16,18,19,12,10,11,17,20,13,22,23,21,24/E:(2,3)(5,6)(8,9)(10,11)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s14;s14;s15;s12;s17;s13s18;s13s16s17;s19;s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s22;s23;s23;/rC:-6.4531,6.5424,0;-6.4544,5.5423,0;-5.5892,7.0462,0;-5.5831,5.0411,0;-4.7179,6.545,0;-3.8451,4.0411,0;-2.9799,5.545,0;-2.9738,3.5399,0;-2.1086,5.0437,0;-4.7105,5.5398,0;-3.8437,5.0412,0;-2.1011,4.0386,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;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;-6.8865,6.7917,0;-6.8874,5.2923,0;-5.5907,7.5462,0;-5.5839,4.5411,0;-4.2861,6.7969,0;-4.2781,3.7911,0;-2.9813,6.045,0;-2.9745,3.0399,0;-1.6767,5.2957,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-.985,3.9733,0;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 DB08024_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p0.sdf

Formula	C₂₀H₂₅N₃O
MW	323.44
InChIKey	MUUVLSCVDXKQQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
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	2.33
logP	3.5116
PSA	72.35
MR	100.805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.99204
PM7_Total_Energy_ev	-3647.89981
PM7_Electronic_Energy_ev	-30428.9664
PM7_Dipole_Debye	3.08926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	347.13
PM7_COSMO_Volue_cubic_ang	427.18
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	2.571278288064916
OPENEYE_Name	(2~{S})-2-amino-1-[(2~{S})-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILES	c1ccc(cc1)c2ccc(cc2)CC(C(=O)N3CCCC3CN)N
Canonical_SMILES	NC[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)N
InChI	1/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2
InChI_3D	1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
AuxInfo	1/0/N:1,2,3,14,4,5,15,8,9,6,7,16,18,19,12,10,11,17,20,13,22,23,21,24/E:(2,3)(5,6)(8,9)(10,11)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s14;s14;s15;s12;s17;s13s18;s13s16s17;s19;s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s22;s23;s23;/rC:-6.4531,6.5424,0;-6.4544,5.5423,0;-5.5892,7.0462,0;-5.5831,5.0411,0;-4.7179,6.545,0;-3.8451,4.0411,0;-2.9799,5.545,0;-2.9738,3.5399,0;-2.1086,5.0437,0;-4.7105,5.5398,0;-3.8437,5.0412,0;-2.1011,4.0386,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;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;-6.8865,6.7917,0;-6.8874,5.2923,0;-5.5907,7.5462,0;-5.5839,4.5411,0;-4.2861,6.7969,0;-4.2781,3.7911,0;-2.9813,6.045,0;-2.9745,3.0399,0;-1.6767,5.2957,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-.985,3.9733,0;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	DB08024_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p0.sdf