CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4850_p7 (2008)

Formula C₂₀H₂₂NO₄

MW 340.4

InChIKey YTZIQRTXKBDFKM-TVWMUMGZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.411

PSA 41.36

MR 98.0337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.72825

PM7_Total_Energy_ev -4112.78518

PM7_Electronic_Energy_ev -33361.81238

PM7_Dipole_Debye 8.65218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.66

PM7_LUMO_Energy_ev -3.56

PM7_COSMO_Area_square_ang 341.36

PM7_COSMO_Volue_cubic_ang 396.76

PM7_Electron_Affinity_ev 3.56

PM7_Ionization_Energy_ev 11.66

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -7.61

PM7_Electronigativity_ev 7.61

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 7.149641975308642

OPENEYE_Name (1~{S},12~{S},20~{S})-15,16-dimethoxy-20-methyl-5,7-dioxa-20-azoniapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaene

SMILES c1c2c(cc3c1OCO3)C4Cc5cc(c(cc5C(C2)[NH+]4C)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)C[C@@H]1[N@H+]([C@H]2Cc2c1cc1c(c2)OCO1)C

InChI 1/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/p+1/fC20H22NO4/h21H/q+1

InChI_3D 1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/p+1/t15-,16-/m0/s1

AuxInfo 1/1/N:18,19,20,14,13,3,1,4,2,15,7,5,8,6,17,16,11,12,9,10,21,24,25,22,23/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s5;s7;;s6s14;s8s13;;;;s16s17s18;s9s15;s10s15;s11s19;s12s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;1,-1.7321,0;.7405,-4.6458,0;3.0521,-3.3588,0;-.5,-.866,0;0,-1.7321,0;.0977,-3.8798,0;3.6949,-4.1249,0;1,0,0;1.5,-.866,0;1.7253,-4.4722,0;2.0673,-3.5325,0;3.3529,-6.0646,0;.4397,-2.9401,0;2.5827,.3364,0;-.5,-2.5981,0;3.3529,-5.0646,0;1.844,-3.7985,0;2.026,-6.1779,0;1.7665,-1.8268,0;2.4868,-4.5646,0;1.6691,.7431,0;2.4781,-.6581,0;2.3681,-5.2382,0;1.4245,-2.7664,0;-.25,.433,0;1.25,-2.1651,0;.5694,-5.1157,0;3.2231,-2.889,0;3.8453,-5.9778,0;3.5239,-6.5344,0;.6107,-2.4703,0;.9095,-3.1111,0;2.7372,.8119,0;3.0717,.2325,0;-.5868,-3.0905,0;3.8453,-5.1514,0;2.2271,-3.4771,0;1.5227,-3.4155,0;1.461,-4.1199,0;2.4959,-6.3489,0;1.5562,-6.0069,0;1.855,-6.6478,0;2.2364,-1.9978,0;1.9375,-1.3569,0;1.2967,-1.6557,0;2.8082,-4.1816,0;

Duplicates ChEBI4850_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4850_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4850_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4850_p7.sdf

Formula	C₂₀H₂₂NO₄
MW	340.4
InChIKey	YTZIQRTXKBDFKM-TVWMUMGZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.411
PSA	41.36
MR	98.0337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.72825
PM7_Total_Energy_ev	-4112.78518
PM7_Electronic_Energy_ev	-33361.81238
PM7_Dipole_Debye	8.65218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.66
PM7_LUMO_Energy_ev	-3.56
PM7_COSMO_Area_square_ang	341.36
PM7_COSMO_Volue_cubic_ang	396.76
PM7_Electron_Affinity_ev	3.56
PM7_Ionization_Energy_ev	11.66
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-7.61
PM7_Electronigativity_ev	7.61
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	7.149641975308642
OPENEYE_Name	(1~{S},12~{S},20~{S})-15,16-dimethoxy-20-methyl-5,7-dioxa-20-azoniapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaene
SMILES	c1c2c(cc3c1OCO3)C4Cc5cc(c(cc5C(C2)[NH+]4C)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C[C@@H]1[N@H+]([C@H]2Cc2c1cc1c(c2)OCO1)C
InChI	1/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/p+1/fC20H22NO4/h21H/q+1
InChI_3D	1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/p+1/t15-,16-/m0/s1
AuxInfo	1/1/N:18,19,20,14,13,3,1,4,2,15,7,5,8,6,17,16,11,12,9,10,21,24,25,22,23/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s5;s7;;s6s14;s8s13;;;;s16s17s18;s9s15;s10s15;s11s19;s12s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;1,-1.7321,0;.7405,-4.6458,0;3.0521,-3.3588,0;-.5,-.866,0;0,-1.7321,0;.0977,-3.8798,0;3.6949,-4.1249,0;1,0,0;1.5,-.866,0;1.7253,-4.4722,0;2.0673,-3.5325,0;3.3529,-6.0646,0;.4397,-2.9401,0;2.5827,.3364,0;-.5,-2.5981,0;3.3529,-5.0646,0;1.844,-3.7985,0;2.026,-6.1779,0;1.7665,-1.8268,0;2.4868,-4.5646,0;1.6691,.7431,0;2.4781,-.6581,0;2.3681,-5.2382,0;1.4245,-2.7664,0;-.25,.433,0;1.25,-2.1651,0;.5694,-5.1157,0;3.2231,-2.889,0;3.8453,-5.9778,0;3.5239,-6.5344,0;.6107,-2.4703,0;.9095,-3.1111,0;2.7372,.8119,0;3.0717,.2325,0;-.5868,-3.0905,0;3.8453,-5.1514,0;2.2271,-3.4771,0;1.5227,-3.4155,0;1.461,-4.1199,0;2.4959,-6.3489,0;1.5562,-6.0069,0;1.855,-6.6478,0;2.2364,-1.9978,0;1.9375,-1.3569,0;1.2967,-1.6557,0;2.8082,-4.1816,0;
Duplicates	ChEBI4850_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4850_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4850_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4850_p7.sdf