CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4393_p0 (1734)

Formula C₂₁H₂₅NO₅

MW 371.43

InChIKey NNJPGOLRFBJNIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.3458

PSA 66.02

MR 104.35

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.03803

PM7_Total_Energy_ev -4576.27086

PM7_Electronic_Energy_ev -39381.73631

PM7_Dipole_Debye 3.99199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 364.91

PM7_COSMO_Volue_cubic_ang 452.46

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.5837819792566985

OPENEYE_Name (7~{S})-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5~{H}-benzo[a]heptalen-9-one

SMILES c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC)OC

Canonical_SMILES CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC

InChI 1/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3

InChI_3D 1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1

AuxInfo 1/0/N:17,21,18,20,19,14,7,15,8,1,9,3,10,11,16,13,12,4,2,6,5,22,23,27,24,26,25/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;s3;s14;s11s15;;;;;;s16s17;d13;s4s18;s5s19;s6s20;s12s21;s1;s7;s8;s9;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;1,-1.7321,0;1.5,-.866,0;.4609,-3.2262,0;.5356,-4.2234,0;-1.6863,-3.8886,0;-.3653,-2.6629,0;-1.3209,-2.9577,0;-.1974,-4.9036,0;-1.1863,-4.7546,0;-1.4888,-.717,0;-2.2219,-1.3972,0;-2.1472,-2.3944,0;-4.5011,-2.9154,0;1,1.7321,0;2.875,-3.2476,0;3,0,0;-.5828,-6.5922,0;-3.8776,-2.1335,0;-1.7496,-5.5808,0;1.5,.866,0;1.875,-3.2476,0;2.5,-.866,0;.0973,-5.8592,0;-.25,.433,0;.8939,-2.9762,0;1.0011,-4.4061,0;-2.1849,-3.9259,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-2.3298,-2.8598,0;-4.1102,-3.2271,0;-4.892,-2.6036,0;-4.8128,-3.3063,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;2.567,.25,0;3.433,-.25,0;3.25,.433,0;-.2163,-6.9323,0;-.9494,-6.2522,0;-.9229,-6.9588,0;-4.0603,-1.6681,0;

Duplicates ChEBI4393_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4393_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4393_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4393_p0.sdf

Formula	C₂₁H₂₅NO₅
MW	371.43
InChIKey	NNJPGOLRFBJNIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.3458
PSA	66.02
MR	104.35
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.03803
PM7_Total_Energy_ev	-4576.27086
PM7_Electronic_Energy_ev	-39381.73631
PM7_Dipole_Debye	3.99199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	364.91
PM7_COSMO_Volue_cubic_ang	452.46
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.5837819792566985
OPENEYE_Name	(7~{S})-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5~{H}-benzo[a]heptalen-9-one
SMILES	c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC)OC
Canonical_SMILES	CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC
InChI	1/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3
InChI_3D	1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
AuxInfo	1/0/N:17,21,18,20,19,14,7,15,8,1,9,3,10,11,16,13,12,4,2,6,5,22,23,27,24,26,25/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;s3;s14;s11s15;;;;;;s16s17;d13;s4s18;s5s19;s6s20;s12s21;s1;s7;s8;s9;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;1,-1.7321,0;1.5,-.866,0;.4609,-3.2262,0;.5356,-4.2234,0;-1.6863,-3.8886,0;-.3653,-2.6629,0;-1.3209,-2.9577,0;-.1974,-4.9036,0;-1.1863,-4.7546,0;-1.4888,-.717,0;-2.2219,-1.3972,0;-2.1472,-2.3944,0;-4.5011,-2.9154,0;1,1.7321,0;2.875,-3.2476,0;3,0,0;-.5828,-6.5922,0;-3.8776,-2.1335,0;-1.7496,-5.5808,0;1.5,.866,0;1.875,-3.2476,0;2.5,-.866,0;.0973,-5.8592,0;-.25,.433,0;.8939,-2.9762,0;1.0011,-4.4061,0;-2.1849,-3.9259,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-2.3298,-2.8598,0;-4.1102,-3.2271,0;-4.892,-2.6036,0;-4.8128,-3.3063,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;2.567,.25,0;3.433,-.25,0;3.25,.433,0;-.2163,-6.9323,0;-.9494,-6.2522,0;-.9229,-6.9588,0;-4.0603,-1.6681,0;
Duplicates	ChEBI4393_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4393_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4393_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4393_p0.sdf