CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180652_p0_t1 (96453)

Formula C₁₅H₂₂N₃O₂

MW 276.36

InChIKey VOPZRVSRCUOIQW-HIYXVTRLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

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 2.02

logP 2.2489

PSA 62.97

MR 83.4224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.69444

PM7_Total_Energy_ev -3280.73731

PM7_Electronic_Energy_ev -25290.50435

PM7_Dipole_Debye 7.45612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.457

PM7_LUMO_Energy_ev -4.09

PM7_COSMO_Area_square_ang 293.71

PM7_COSMO_Volue_cubic_ang 356.19

PM7_Electron_Affinity_ev 4.09

PM7_Ionization_Energy_ev 12.457

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -8.2735

PM7_Electronigativity_ev 8.2735

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 8.181044848810805

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

SMILES c1ccc2c(c1)CCC[NH+](C2)CC(C)NC(=O)CN=O

Canonical_SMILES O=NCC(=O)N[C@H](C[N@H+]1CCCc2c(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/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,19)/p+1/fC15H22N3O2/h17-18H/q+1

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/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,19)/p+1/t12-/m0/s1

AuxInfo 1/1/N:12,1,2,10,3,4,8,11,13,14,9,15,5,6,7,16,17,18,19,20/F:m/rA:42cCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8;s10;;s7;;s12s14;s13;s7s15;s9s11s14;d7;d16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;-3.4197,.2523,0;1.4241,-1.1362,0;1.429,1.1418,0;.436,-.9143,0;;-3.2188,1.7448,0;-3.6408,-.723,0;-1.2683,1.3027,0;-2.2436,1.5238,0;-3.8618,-1.6982,0;-2.4646,.5485,0;.4384,.9159,0;-4.1538,.9314,0;-4.8169,-1.9944,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;-3.1083,2.2324,0;-3.3294,1.2572,0;-3.7065,1.8553,0;-4.1284,-.6125,0;-3.1532,-.8335,0;-1.3788,.8151,0;-1.1578,1.7904,0;-2.1331,2.0114,0;-2.0976,.209,0;.4381,1.4159,0;

Duplicates ChEBI180652_p0_t1;ChEBI180652_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t1.sdf

Formula	C₁₅H₂₂N₃O₂
MW	276.36
InChIKey	VOPZRVSRCUOIQW-HIYXVTRLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
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	2.02
logP	2.2489
PSA	62.97
MR	83.4224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.69444
PM7_Total_Energy_ev	-3280.73731
PM7_Electronic_Energy_ev	-25290.50435
PM7_Dipole_Debye	7.45612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.457
PM7_LUMO_Energy_ev	-4.09
PM7_COSMO_Area_square_ang	293.71
PM7_COSMO_Volue_cubic_ang	356.19
PM7_Electron_Affinity_ev	4.09
PM7_Ionization_Energy_ev	12.457
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-8.2735
PM7_Electronigativity_ev	8.2735
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	8.181044848810805
OPENEYE_Name	~{N}-[(1~{S})-1-methyl-2-[(2~{S})-2,3,4,5-tetrahydro-1~{H}-2-benzazepin-2-ium-2-yl]ethyl]-2-nitroso-acetamide
SMILES	c1ccc2c(c1)CCC[NH+](C2)CC(C)NC(=O)CN=O
Canonical_SMILES	O=NCC(=O)N[C@H](C[N@H+]1CCCc2c(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/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,19)/p+1/fC15H22N3O2/h17-18H/q+1
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/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,19)/p+1/t12-/m0/s1
AuxInfo	1/1/N:12,1,2,10,3,4,8,11,13,14,9,15,5,6,7,16,17,18,19,20/F:m/rA:42cCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8;s10;;s7;;s12s14;s13;s7s15;s9s11s14;d7;d16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;-3.4197,.2523,0;1.4241,-1.1362,0;1.429,1.1418,0;.436,-.9143,0;;-3.2188,1.7448,0;-3.6408,-.723,0;-1.2683,1.3027,0;-2.2436,1.5238,0;-3.8618,-1.6982,0;-2.4646,.5485,0;.4384,.9159,0;-4.1538,.9314,0;-4.8169,-1.9944,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;-3.1083,2.2324,0;-3.3294,1.2572,0;-3.7065,1.8553,0;-4.1284,-.6125,0;-3.1532,-.8335,0;-1.3788,.8151,0;-1.1578,1.7904,0;-2.1331,2.0114,0;-2.0976,.209,0;.4381,1.4159,0;
Duplicates	ChEBI180652_p0_t1;ChEBI180652_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180652_p0_t1.sdf