CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8836_p7 (3957)

Formula C₂₁H₂₂NO₆

MW 384.41

InChIKey XRBIHOLQAKITPP-UCVNVUBDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.2416

PSA 59.82

MR 102.897

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.26664

PM7_Total_Energy_ev -4825.45251

PM7_Electronic_Energy_ev -40972.69101

PM7_Dipole_Debye 8.21679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.456

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 358.48

PM7_COSMO_Volue_cubic_ang 430.14

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 11.456

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -7.666

PM7_Electronigativity_ev 7.666

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 7.752975725593668

OPENEYE_Name (1~{R},13~{R},14~{R},24~{S})-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azoniahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene

SMILES c1cc2c(c3c1C4C(c5cc6c(cc5CC[NH+]4C)OCO6)OC3OC)OCO2

Canonical_SMILES CO[C@H]1O[C@@H]2c3cc4OCOc4cc3CC[N@H+]([C@@H]2c2c1c1OCOc1cc2)C

InChI 1/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/p+1/fC21H22NO6/h22H/q+1

InChI_3D 1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/p+1/t18-,19-,21+/m1/s1

AuxInfo 1/1/N:20,21,1,2,13,14,3,4,16,15,6,5,7,9,10,11,8,17,18,12,19,22,28,23,24,25,26,27/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s13;;;s5;s7s17;s8;;;s14s17s20;s9s15;s10s16;s11s16;s12s15;s18s19;s19s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;-.5,-.866,0;3.634,3.303,0;4.0791,1.3531,0;1,0,0;2.901,2.6228,0;3.1235,1.6479,0;1.5,-.866,0;0,-1.7321,0;4.5896,3.0082,0;4.8121,2.0333,0;1,-1.7321,0;2,3.0567,0;1.099,2.6228,0;.5,-3.2709,0;6.2011,2.8632,0;1.5,.866,0;2.5,.866,0;2.5,-.866,0;-.7002,2.4072,0;4.3794,-1.5501,0;.8765,1.6479,0;-.309,-2.6831,0;5.448,3.5211,0;5.8081,1.9436,0;1.309,-2.6831,0;3,0,0;3.4397,-1.208,0;-.25,.433,0;-1,-.866,0;3.5228,3.7904,0;4.1903,.8656,0;1.6883,3.4476,0;2.3117,3.4476,0;.599,2.6228,0;.9878,3.1102,0;.8346,-3.6425,0;.1654,-3.6425,0;6.4889,3.272,0;6.6378,2.6197,0;1.7169,1.3165,0;2.25,.433,0;2.4132,-1.3584,0;-.9171,1.9567,0;-.4832,2.8576,0;-1.1507,2.6241,0;4.5504,-1.0802,0;4.2084,-2.0199,0;4.8492,-1.7211,0;.5648,1.2569,0;

Duplicates ChEBI8836_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p7.sdf

Formula	C₂₁H₂₂NO₆
MW	384.41
InChIKey	XRBIHOLQAKITPP-UCVNVUBDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.2416
PSA	59.82
MR	102.897
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.26664
PM7_Total_Energy_ev	-4825.45251
PM7_Electronic_Energy_ev	-40972.69101
PM7_Dipole_Debye	8.21679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.456
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	358.48
PM7_COSMO_Volue_cubic_ang	430.14
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	11.456
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-7.666
PM7_Electronigativity_ev	7.666
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	7.752975725593668
OPENEYE_Name	(1~{R},13~{R},14~{R},24~{S})-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azoniahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
SMILES	c1cc2c(c3c1C4C(c5cc6c(cc5CC[NH+]4C)OCO6)OC3OC)OCO2
Canonical_SMILES	CO[C@H]1O[C@@H]2c3cc4OCOc4cc3CC[N@H+]([C@@H]2c2c1c1OCOc1cc2)C
InChI	1/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/p+1/fC21H22NO6/h22H/q+1
InChI_3D	1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/p+1/t18-,19-,21+/m1/s1
AuxInfo	1/1/N:20,21,1,2,13,14,3,4,16,15,6,5,7,9,10,11,8,17,18,12,19,22,28,23,24,25,26,27/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s13;;;s5;s7s17;s8;;;s14s17s20;s9s15;s10s16;s11s16;s12s15;s18s19;s19s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;-.5,-.866,0;3.634,3.303,0;4.0791,1.3531,0;1,0,0;2.901,2.6228,0;3.1235,1.6479,0;1.5,-.866,0;0,-1.7321,0;4.5896,3.0082,0;4.8121,2.0333,0;1,-1.7321,0;2,3.0567,0;1.099,2.6228,0;.5,-3.2709,0;6.2011,2.8632,0;1.5,.866,0;2.5,.866,0;2.5,-.866,0;-.7002,2.4072,0;4.3794,-1.5501,0;.8765,1.6479,0;-.309,-2.6831,0;5.448,3.5211,0;5.8081,1.9436,0;1.309,-2.6831,0;3,0,0;3.4397,-1.208,0;-.25,.433,0;-1,-.866,0;3.5228,3.7904,0;4.1903,.8656,0;1.6883,3.4476,0;2.3117,3.4476,0;.599,2.6228,0;.9878,3.1102,0;.8346,-3.6425,0;.1654,-3.6425,0;6.4889,3.272,0;6.6378,2.6197,0;1.7169,1.3165,0;2.25,.433,0;2.4132,-1.3584,0;-.9171,1.9567,0;-.4832,2.8576,0;-1.1507,2.6241,0;4.5504,-1.0802,0;4.2084,-2.0199,0;4.8492,-1.7211,0;.5648,1.2569,0;
Duplicates	ChEBI8836_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p7.sdf