CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32342_p7 (10251)

Formula C₁₇H₂₀NO₄

MW 302.35

InChIKey VCFGXYUXSWZFDE-CNNXDYMFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.8589

PSA 52.36

MR 83.9805

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.92216

PM7_Total_Energy_ev -3717.28784

PM7_Electronic_Energy_ev -28865.52973

PM7_Dipole_Debye 5.43586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.968

PM7_LUMO_Energy_ev -3.772

PM7_COSMO_Area_square_ang 296.56

PM7_COSMO_Volue_cubic_ang 345.12

PM7_Electron_Affinity_ev 3.772

PM7_Ionization_Energy_ev 11.968

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -7.87

PM7_Electronigativity_ev 7.87

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 7.556966813079551

OPENEYE_Name (1~{R},11~{R},12~{S},13~{S},15~{S})-15-methoxy-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraen-11-ol

SMILES c1c2c(cc3c1OCO3)C45C=CC(CC4[NH+](C2O)CC5)OC

Canonical_SMILES CO[C@@H]1C=C[C@]23[C@H](C1)[N@H+](CC2)[C@@H](c1c3cc2OCOc2c1)O

InChI 1/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/p+1/fC17H20NO4/h18H/q+1

InChI_3D 1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/p+1/t10-,15+,16-,17+/m1/s1

AuxInfo 1/1/N:17,7,8,9,11,10,1,2,12,14,3,4,5,6,15,13,16,18,21,22,19,20/F:m/rA:42cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s9;;s3;s7s10;s10;s4s8s9s15;;s11s13s15;s5s12;s6s12;s13;s14s17;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s21;s18;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-.866,0;0,-1.7321,0;-3.0827,-2.9345,0;-2,-1.7321,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-.866,0;-1.5,-.866,0;-1.5,-2.5981,0;-.5,-2.5981,0;-3.3794,-.182,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-2.4397,-.524,0;-2.4397,-.524,0;-.25,.433,0;1.25,-2.1651,0;-.25,-.433,0;.5,-1.7321,0;-3.2372,-3.41,0;-3.5717,-2.8305,0;-2.383,-2.0534,0;-2.383,-1.4107,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.4132,-.3736,0;-1.4132,-.3736,0;-1.75,-3.0311,0;-3.2084,.2879,0;-3.5504,-.6518,0;-3.8492,-.011,0;-2.5265,-.0316,0;-2.2939,-1.3275,0;

Duplicates ChEBI32342_p7;ChEBI32343_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32342_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32342_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32342_p7.sdf

Formula	C₁₇H₂₀NO₄
MW	302.35
InChIKey	VCFGXYUXSWZFDE-CNNXDYMFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.8589
PSA	52.36
MR	83.9805
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.92216
PM7_Total_Energy_ev	-3717.28784
PM7_Electronic_Energy_ev	-28865.52973
PM7_Dipole_Debye	5.43586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.968
PM7_LUMO_Energy_ev	-3.772
PM7_COSMO_Area_square_ang	296.56
PM7_COSMO_Volue_cubic_ang	345.12
PM7_Electron_Affinity_ev	3.772
PM7_Ionization_Energy_ev	11.968
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-7.87
PM7_Electronigativity_ev	7.87
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	7.556966813079551
OPENEYE_Name	(1~{R},11~{R},12~{S},13~{S},15~{S})-15-methoxy-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraen-11-ol
SMILES	c1c2c(cc3c1OCO3)C45C=CC(CC4[NH+](C2O)CC5)OC
Canonical_SMILES	CO[C@@H]1C=C[C@]23[C@H](C1)[N@H+](CC2)[C@@H](c1c3cc2OCOc2c1)O
InChI	1/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/p+1/fC17H20NO4/h18H/q+1
InChI_3D	1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/p+1/t10-,15+,16-,17+/m1/s1
AuxInfo	1/1/N:17,7,8,9,11,10,1,2,12,14,3,4,5,6,15,13,16,18,21,22,19,20/F:m/rA:42cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s9;;s3;s7s10;s10;s4s8s9s15;;s11s13s15;s5s12;s6s12;s13;s14s17;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s21;s18;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-.866,0;0,-1.7321,0;-3.0827,-2.9345,0;-2,-1.7321,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-.866,0;-1.5,-.866,0;-1.5,-2.5981,0;-.5,-2.5981,0;-3.3794,-.182,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-2.4397,-.524,0;-2.4397,-.524,0;-.25,.433,0;1.25,-2.1651,0;-.25,-.433,0;.5,-1.7321,0;-3.2372,-3.41,0;-3.5717,-2.8305,0;-2.383,-2.0534,0;-2.383,-1.4107,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.4132,-.3736,0;-1.4132,-.3736,0;-1.75,-3.0311,0;-3.2084,.2879,0;-3.5504,-.6518,0;-3.8492,-.011,0;-2.5265,-.0316,0;-2.2939,-1.3275,0;
Duplicates	ChEBI32342_p7;ChEBI32343_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32342_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32342_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32342_p7.sdf