CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43666_p0 (13267)

Formula C₂₀H₂₁N₃O

MW 319.41

InChIKey JFHXVIXBGWKRGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.37618

PSA 70.12

MR 97.8464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.01722

PM7_Total_Energy_ev -3593.26101

PM7_Electronic_Energy_ev -29025.91966

PM7_Dipole_Debye 4.74651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 335.14

PM7_COSMO_Volue_cubic_ang 412.39

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 2.5288588558793514

OPENEYE_Name (2~{S})-1-[(2~{S})-2-amino-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonitrile

SMILES C(#N)C1CCCN1C(=O)C(Cc2ccc(cc2)c3ccccc3)N

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

InChI 1/C20H21N3O/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,4,7,12-13,22H2

InChI_3D 1S/C20H21N3O/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,4,7,12-13,22H2/t18-,19-/m0/s1

AuxInfo 1/0/N:2,3,4,15,5,6,16,9,10,7,8,17,19,1,13,11,12,18,20,14,21,23,22,24/E:(2,3)(5,6)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8s11;s9d10;;;s15;s15;s1s16;s13;s14s19;t1;s14s17s18;s20;d14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s23;s23;/rC:1.8142,1.8173,0;-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;-.3675,3.0413,0;2.3151,2.6828,0;.5008,1.5426,0;.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;1.7697,.7476,0;-1.4836,3.1066,0;-.985,3.9733,0;-.6169,2.6079,0;-.1195,4.3407,0;.6312,3.9088,0;

Duplicates ChEBI43666_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p0.sdf

Formula	C₂₀H₂₁N₃O
MW	319.41
InChIKey	JFHXVIXBGWKRGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.37618
PSA	70.12
MR	97.8464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.01722
PM7_Total_Energy_ev	-3593.26101
PM7_Electronic_Energy_ev	-29025.91966
PM7_Dipole_Debye	4.74651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	335.14
PM7_COSMO_Volue_cubic_ang	412.39
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	2.5288588558793514
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-amino-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonitrile
SMILES	C(#N)C1CCCN1C(=O)C(Cc2ccc(cc2)c3ccccc3)N
Canonical_SMILES	N#C[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)N
InChI	1/C20H21N3O/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,4,7,12-13,22H2
InChI_3D	1S/C20H21N3O/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,4,7,12-13,22H2/t18-,19-/m0/s1
AuxInfo	1/0/N:2,3,4,15,5,6,16,9,10,7,8,17,19,1,13,11,12,18,20,14,21,23,22,24/E:(2,3)(5,6)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8s11;s9d10;;;s15;s15;s1s16;s13;s14s19;t1;s14s17s18;s20;d14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s23;s23;/rC:1.8142,1.8173,0;-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;-.3675,3.0413,0;2.3151,2.6828,0;.5008,1.5426,0;.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;1.7697,.7476,0;-1.4836,3.1066,0;-.985,3.9733,0;-.6169,2.6079,0;-.1195,4.3407,0;.6312,3.9088,0;
Duplicates	ChEBI43666_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p0.sdf