CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40699 (12932)

Formula C₁₆H₁₇N₃O₄

MW 315.33

InChIKey VGQOVCHZGQWAOI-HVXXBKQBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 1.3606

PSA 115.89

MR 90.4124

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.39108

PM7_Total_Energy_ev -3934.47179

PM7_Electronic_Energy_ev -28323.20754

PM7_Dipole_Debye 8.87245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 320.99

PM7_COSMO_Volue_cubic_ang 355.09

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.9042615603284903

OPENEYE_Name (~{E})-3-[(6~{R},6~{a}~{S})-4,6-dihydroxy-3-methyl-11-oxo-5,6,6~{a},7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide

SMILES c1cc(c(c2c1C(=O)N3C=C(CC3C(N2)O)C=CC(=O)N)O)C

Canonical_SMILES Cc1ccc2c(c1O)N[C@H](O)[C@H]1N(C2=O)C=C(C1)/C=C/C(=O)N

InChI 1/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/f/h17H2

InChI_3D 1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+/t11-,15+/m0/s1

AuxInfo 1/1/N:16,2,10,1,11,13,7,4,9,3,14,12,5,6,15,8,19,17,18,21,22,23,20/F:m/rA:40cCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;d7;s9;w10;s11;s9;s13;s14;s4;s5s15;s7s8s14;s12;d8;d12;s6;s15;s1;s2;s7;s10;s11;s13;s13;s14;s15;s16;s16;s16;s17;s19;s19;s22;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;2.6013,-2.1855,0;1.3653,-.9309,0;3.6009,-2.2154,0;4.1642,-3.0417,0;5.1614,-2.9669,0;5.7247,-3.7932,0;3.9382,-1.274,0;3.1472,-.6623,0;3.2219,.3349,0;-.5,2.5981,0;2.4888,1.0151,0;2.3209,-1.2256,0;6.7219,-3.7184,0;.6852,-1.6639,0;5.2909,-4.6941,0;1.5,2.5981,0;3.7219,1.2009,0;-.25,-.433,0;-1,.866,0;2.2955,-2.581,0;3.9473,-3.4921,0;5.3784,-2.5164,0;4.2011,-.8487,0;4.3887,-1.491,0;2.7141,-.4123,0;3.6997,.1875,0;-.067,2.8481,0;-.75,3.0311,0;-.933,2.3481,0;2.6362,1.4929,0;6.9389,-3.268,0;7.0036,-4.1316,0;1.25,3.0311,0;4.2219,1.2009,0;

Duplicates ChEBI40699

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40699.sdf

Formula	C₁₆H₁₇N₃O₄
MW	315.33
InChIKey	VGQOVCHZGQWAOI-HVXXBKQBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	1.3606
PSA	115.89
MR	90.4124
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.39108
PM7_Total_Energy_ev	-3934.47179
PM7_Electronic_Energy_ev	-28323.20754
PM7_Dipole_Debye	8.87245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	320.99
PM7_COSMO_Volue_cubic_ang	355.09
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.9042615603284903
OPENEYE_Name	(~{E})-3-[(6~{R},6~{a}~{S})-4,6-dihydroxy-3-methyl-11-oxo-5,6,6~{a},7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide
SMILES	c1cc(c(c2c1C(=O)N3C=C(CC3C(N2)O)C=CC(=O)N)O)C
Canonical_SMILES	Cc1ccc2c(c1O)N[C@H](O)[C@H]1N(C2=O)C=C(C1)/C=C/C(=O)N
InChI	1/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/f/h17H2
InChI_3D	1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+/t11-,15+/m0/s1
AuxInfo	1/1/N:16,2,10,1,11,13,7,4,9,3,14,12,5,6,15,8,19,17,18,21,22,23,20/F:m/rA:40cCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;d7;s9;w10;s11;s9;s13;s14;s4;s5s15;s7s8s14;s12;d8;d12;s6;s15;s1;s2;s7;s10;s11;s13;s13;s14;s15;s16;s16;s16;s17;s19;s19;s22;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;2.6013,-2.1855,0;1.3653,-.9309,0;3.6009,-2.2154,0;4.1642,-3.0417,0;5.1614,-2.9669,0;5.7247,-3.7932,0;3.9382,-1.274,0;3.1472,-.6623,0;3.2219,.3349,0;-.5,2.5981,0;2.4888,1.0151,0;2.3209,-1.2256,0;6.7219,-3.7184,0;.6852,-1.6639,0;5.2909,-4.6941,0;1.5,2.5981,0;3.7219,1.2009,0;-.25,-.433,0;-1,.866,0;2.2955,-2.581,0;3.9473,-3.4921,0;5.3784,-2.5164,0;4.2011,-.8487,0;4.3887,-1.491,0;2.7141,-.4123,0;3.6997,.1875,0;-.067,2.8481,0;-.75,3.0311,0;-.933,2.3481,0;2.6362,1.4929,0;6.9389,-3.268,0;7.0036,-4.1316,0;1.25,3.0311,0;4.2219,1.2009,0;
Duplicates	ChEBI40699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40699.sdf