CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189356 (103599)

Formula C₁₅H₁₈N₂O₄

MW 290.32

InChIKey YKBYRAOPZZWMOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 1.729

PSA 82.03

MR 84.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.10454

PM7_Total_Energy_ev -3638.38608

PM7_Electronic_Energy_ev -26292.29993

PM7_Dipole_Debye 2.71676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 298.68

PM7_COSMO_Volue_cubic_ang 331.68

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.5305111574301127

OPENEYE_Name (6~{R},6~{a}~{S})-8-ethyl-4,6-dihydroxy-3-methoxy-5,6,6~{a},7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

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

Canonical_SMILES CCC1=CN2[C@@H](C1)[C@@H](O)Nc1c(C2=O)ccc(c1O)OC

InChI 1/C15H18N2O4/c1-3-8-6-10-14(19)16-12-9(15(20)17(10)7-8)4-5-11(21-2)13(12)18/h4-5,7,10,14,16,18-19H,3,6H2,1-2H3

InChI_3D 1S/C15H18N2O4/c1-3-8-6-10-14(19)16-12-9(15(20)17(10)7-8)4-5-11(21-2)13(12)18/h4-5,7,10,14,16,18-19H,3,6H2,1-2H3/t10-,14+/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,10,7,9,3,11,5,4,6,12,8,16,17,19,20,18,21/rA:39cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3;d7;s9;s10;s11;;;s9s13;s4s12;s7s8s11;d8;s6;s12;s5s14;s1;s2;s7;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;s20;/rC:;-.5,.866,0;1,0,0;1.5,.866,0;0,1.7321,0;1,1.7321,0;2.6013,-2.1855,0;1.3653,-.9309,0;3.6009,-2.2154,0;3.9382,-1.274,0;3.1472,-.6623,0;3.2219,.3349,0;4.7275,-3.8679,0;-1.5,2.5981,0;4.1642,-3.0417,0;2.4888,1.0151,0;2.3209,-1.2256,0;.6852,-1.6639,0;1.5,2.5981,0;3.7219,1.2009,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;2.2955,-2.581,0;4.2011,-.8487,0;4.3887,-1.491,0;2.7141,-.4123,0;3.6997,.1875,0;5.1407,-3.5862,0;4.3144,-4.1496,0;5.0092,-4.281,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;4.5773,-2.76,0;3.7511,-3.3233,0;2.6362,1.4929,0;1.25,3.0311,0;4.2219,1.2009,0;

Duplicates ChEBI189356

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189356.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189356.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189356.sdf

Formula	C₁₅H₁₈N₂O₄
MW	290.32
InChIKey	YKBYRAOPZZWMOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	1.729
PSA	82.03
MR	84.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.10454
PM7_Total_Energy_ev	-3638.38608
PM7_Electronic_Energy_ev	-26292.29993
PM7_Dipole_Debye	2.71676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	298.68
PM7_COSMO_Volue_cubic_ang	331.68
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.5305111574301127
OPENEYE_Name	(6~{R},6~{a}~{S})-8-ethyl-4,6-dihydroxy-3-methoxy-5,6,6~{a},7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILES	c1cc(c(c2c1C(=O)N3C=C(CC3C(N2)O)CC)O)OC
Canonical_SMILES	CCC1=CN2[C@@H](C1)[C@@H](O)Nc1c(C2=O)ccc(c1O)OC
InChI	1/C15H18N2O4/c1-3-8-6-10-14(19)16-12-9(15(20)17(10)7-8)4-5-11(21-2)13(12)18/h4-5,7,10,14,16,18-19H,3,6H2,1-2H3
InChI_3D	1S/C15H18N2O4/c1-3-8-6-10-14(19)16-12-9(15(20)17(10)7-8)4-5-11(21-2)13(12)18/h4-5,7,10,14,16,18-19H,3,6H2,1-2H3/t10-,14+/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,10,7,9,3,11,5,4,6,12,8,16,17,19,20,18,21/rA:39cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3;d7;s9;s10;s11;;;s9s13;s4s12;s7s8s11;d8;s6;s12;s5s14;s1;s2;s7;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;s20;/rC:;-.5,.866,0;1,0,0;1.5,.866,0;0,1.7321,0;1,1.7321,0;2.6013,-2.1855,0;1.3653,-.9309,0;3.6009,-2.2154,0;3.9382,-1.274,0;3.1472,-.6623,0;3.2219,.3349,0;4.7275,-3.8679,0;-1.5,2.5981,0;4.1642,-3.0417,0;2.4888,1.0151,0;2.3209,-1.2256,0;.6852,-1.6639,0;1.5,2.5981,0;3.7219,1.2009,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;2.2955,-2.581,0;4.2011,-.8487,0;4.3887,-1.491,0;2.7141,-.4123,0;3.6997,.1875,0;5.1407,-3.5862,0;4.3144,-4.1496,0;5.0092,-4.281,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;4.5773,-2.76,0;3.7511,-3.3233,0;2.6362,1.4929,0;1.25,3.0311,0;4.2219,1.2009,0;
Duplicates	ChEBI189356
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189356.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189356.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189356.sdf