CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178226_p0 (94362)

Formula C₁₉H₁₉NO₄

MW 325.36

InChIKey ZMNSHBTYBQNBPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.8195

PSA 51.16

MR 93.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.81011

PM7_Total_Energy_ev -3955.95816

PM7_Electronic_Energy_ev -30626.08797

PM7_Dipole_Debye 3.48419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 321.25

PM7_COSMO_Volue_cubic_ang 364.93

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.400762658227848

OPENEYE_Name (12~{S},13~{S})-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{16,20}]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol

SMILES c1c-2c(cc3c1OCO3)CC4c5c2c(c(cc5CCN4C)OC)O

Canonical_SMILES COc1cc2CCN([C@@H]3c2c(c1O)c1cc2OCOc2cc1C3)C

InChI 1/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3

InChI_3D 1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:18,19,14,15,13,3,2,1,16,7,6,4,17,10,9,11,8,5,12,20,23,24,22,21/rA:43cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;;s8s13;;;s15s17s18;s9s16;s10s16;s12;s11s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s23;/rC:;1,-1.7321,0;-3.5,-.866,0;-.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;-3,-1.7321,0;-2,-1.7321,0;1,0,0;1.5,-.866,0;-3,0,0;-2,0,0;-.5,-2.5981,0;-3.5,-2.5981,0;-3,-3.4641,0;2.5827,.3364,0;-1.5,-2.5981,0;-1.5,-4.3301,0;-3,1.7321,0;-2,-3.4641,0;1.6691,.7431,0;2.4781,-.6581,0;-1.125,1.5155,0;-3.5,.866,0;-.25,.433,0;1.25,-2.1651,0;-4,-.866,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;2.7372,.8119,0;3.0717,.2325,0;-2,-2.5981,0;-1.933,-4.5801,0;-1.25,-4.7631,0;-1.067,-4.0801,0;-3.433,1.9821,0;-2.567,1.4821,0;-2.75,2.1651,0;-1.375,1.9486,0;

Duplicates ChEBI178226_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p0.sdf

Formula	C₁₉H₁₉NO₄
MW	325.36
InChIKey	ZMNSHBTYBQNBPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.8195
PSA	51.16
MR	93.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.81011
PM7_Total_Energy_ev	-3955.95816
PM7_Electronic_Energy_ev	-30626.08797
PM7_Dipole_Debye	3.48419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	321.25
PM7_COSMO_Volue_cubic_ang	364.93
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.400762658227848
OPENEYE_Name	(12~{S},13~{S})-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{16,20}]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol
SMILES	c1c-2c(cc3c1OCO3)CC4c5c2c(c(cc5CCN4C)OC)O
Canonical_SMILES	COc1cc2CCN([C@@H]3c2c(c1O)c1cc2OCOc2cc1C3)C
InChI	1/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3
InChI_3D	1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:18,19,14,15,13,3,2,1,16,7,6,4,17,10,9,11,8,5,12,20,23,24,22,21/rA:43cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;;s8s13;;;s15s17s18;s9s16;s10s16;s12;s11s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s23;/rC:;1,-1.7321,0;-3.5,-.866,0;-.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;-3,-1.7321,0;-2,-1.7321,0;1,0,0;1.5,-.866,0;-3,0,0;-2,0,0;-.5,-2.5981,0;-3.5,-2.5981,0;-3,-3.4641,0;2.5827,.3364,0;-1.5,-2.5981,0;-1.5,-4.3301,0;-3,1.7321,0;-2,-3.4641,0;1.6691,.7431,0;2.4781,-.6581,0;-1.125,1.5155,0;-3.5,.866,0;-.25,.433,0;1.25,-2.1651,0;-4,-.866,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;2.7372,.8119,0;3.0717,.2325,0;-2,-2.5981,0;-1.933,-4.5801,0;-1.25,-4.7631,0;-1.067,-4.0801,0;-3.433,1.9821,0;-2.567,1.4821,0;-2.75,2.1651,0;-1.375,1.9486,0;
Duplicates	ChEBI178226_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p0.sdf