CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180652_p0_t0 (96452)

Formula C₁₅H₂₁N₃O₂

MW 275.35

InChIKey VGSLVDUZHCKPJC-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 1.7283

PSA 64.93

MR 82.1362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.03759

PM7_Total_Energy_ev -3273.68691

PM7_Electronic_Energy_ev -23402.27324

PM7_Dipole_Debye 3.15838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 311.58

PM7_COSMO_Volue_cubic_ang 351.08

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.601670491312163

OPENEYE_Name (2~{E})-2-hydroxyimino-~{N}-[(1~{S})-1-methyl-2-[(2~{S})-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethyl]acetamide

SMILES c1ccc2c(c1)CCCN(C2)CC(C)NC(=O)C=NO

Canonical_SMILES O/N=C/C(=O)N[C@H](CN1CCCc2c(C1)cccc2)C

InChI 1/C15H21N3O2/c1-12(17-15(19)9-16-20)10-18-8-4-7-13-5-2-3-6-14(13)11-18/h2-3,5-6,9,12,20H,4,7-8,10-11H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C15H21N3O2/c1-12(17-15(19)9-16-20)10-18-8-4-7-13-5-2-3-6-14(13)11-18/h2-3,5-6,9,12,20H,4,7-8,10-11H2,1H3,(H,17,19)/b16-9+/t12-/m0/s1

AuxInfo 1/1/N:13,1,2,11,3,4,9,12,7,14,10,15,5,6,8,16,18,17,19,20/F:m/rA:41cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5;s6;s9;s11;;;s13s14;w7;s10s12s14;s8s15;d8;s16;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s18;s20;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;-3.3056,-1.5957,0;-2.5239,-2.2193,0;1.429,1.1418,0;1.4241,-1.1362,0;.4384,.9159,0;;-1.4349,-3.2595,0;-.1876,-1.696,0;-.8112,-2.4778,0;-4.2366,-1.9609,0;.436,-.9143,0;-1.593,-1.8541,0;-2.6731,-3.2081,0;-5.0183,-1.3373,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;-3.231,-1.1013,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;1.2082,-1.5872,0;-.0492,1.0264,0;.4381,1.4159,0;-.3915,-.3111,0;-.391,.3116,0;-1.044,-3.5713,0;-1.8257,-2.9477,0;-1.7467,-3.6503,0;-.5785,-1.3842,0;.2032,-2.0078,0;-.4204,-2.7896,0;-1.5184,-1.3597,0;-5.4838,-1.5199,0;

Duplicates ChEBI180652_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t0.sdf

Formula	C₁₅H₂₁N₃O₂
MW	275.35
InChIKey	VGSLVDUZHCKPJC-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	1.7283
PSA	64.93
MR	82.1362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.03759
PM7_Total_Energy_ev	-3273.68691
PM7_Electronic_Energy_ev	-23402.27324
PM7_Dipole_Debye	3.15838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	311.58
PM7_COSMO_Volue_cubic_ang	351.08
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.601670491312163
OPENEYE_Name	(2~{E})-2-hydroxyimino-~{N}-[(1~{S})-1-methyl-2-[(2~{S})-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethyl]acetamide
SMILES	c1ccc2c(c1)CCCN(C2)CC(C)NC(=O)C=NO
Canonical_SMILES	O/N=C/C(=O)N[C@H](CN1CCCc2c(C1)cccc2)C
InChI	1/C15H21N3O2/c1-12(17-15(19)9-16-20)10-18-8-4-7-13-5-2-3-6-14(13)11-18/h2-3,5-6,9,12,20H,4,7-8,10-11H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C15H21N3O2/c1-12(17-15(19)9-16-20)10-18-8-4-7-13-5-2-3-6-14(13)11-18/h2-3,5-6,9,12,20H,4,7-8,10-11H2,1H3,(H,17,19)/b16-9+/t12-/m0/s1
AuxInfo	1/1/N:13,1,2,11,3,4,9,12,7,14,10,15,5,6,8,16,18,17,19,20/F:m/rA:41cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5;s6;s9;s11;;;s13s14;w7;s10s12s14;s8s15;d8;s16;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s18;s20;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;-3.3056,-1.5957,0;-2.5239,-2.2193,0;1.429,1.1418,0;1.4241,-1.1362,0;.4384,.9159,0;;-1.4349,-3.2595,0;-.1876,-1.696,0;-.8112,-2.4778,0;-4.2366,-1.9609,0;.436,-.9143,0;-1.593,-1.8541,0;-2.6731,-3.2081,0;-5.0183,-1.3373,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;-3.231,-1.1013,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;1.2082,-1.5872,0;-.0492,1.0264,0;.4381,1.4159,0;-.3915,-.3111,0;-.391,.3116,0;-1.044,-3.5713,0;-1.8257,-2.9477,0;-1.7467,-3.6503,0;-.5785,-1.3842,0;.2032,-2.0078,0;-.4204,-2.7896,0;-1.5184,-1.3597,0;-5.4838,-1.5199,0;
Duplicates	ChEBI180652_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t0.sdf