CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31928_p7 (9911)

Formula C₁₉H₂₆NO₄

MW 332.42

InChIKey ABEASKLJNCROIZ-SOWLTWESNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.0175

PSA 41.36

MR 95.7487

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.86104

PM7_Total_Energy_ev -4044.74024

PM7_Electronic_Energy_ev -34088.21282

PM7_Dipole_Debye 8.49934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.324

PM7_LUMO_Energy_ev -3.385

PM7_COSMO_Area_square_ang 342.88

PM7_COSMO_Volue_cubic_ang 408.03

PM7_Electron_Affinity_ev 3.385

PM7_Ionization_Energy_ev 11.324

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -7.3545

PM7_Electronigativity_ev 7.3545

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 6.813033159088047

OPENEYE_Name (1~{S},5~{a}~{R},7~{S},11~{b}~{S},11~{c}~{S})-7,9,10-trimethoxy-1-methyl-1,2,3,5,5~{a},7,11~{b},11~{c}-octahydroisochromeno[3,4-g]indol-1-ium

SMILES c1c2c(cc(c1OC)OC)C(OC3C2C4C(=CC3)CC[NH+]4C)OC

Canonical_SMILES CO[C@H]1O[C@@H]2CC=C3[C@H]([C@@H]2c2c1cc(OC)c(c2)OC)[N@@H+](C)CC3

InChI 1/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3/p+1/fC19H26NO4/h20H/q+1

InChI_3D 1S/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3/p+1/t14-,17-,18-,19+/m1/s1

AuxInfo 1/1/N:16,17,18,19,7,9,10,11,1,2,8,3,4,15,5,6,12,14,13,20,22,23,24,21/F:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;s8;s10;s3;s4;s8s12;s9s12;;;;;s11s14s16;s13s15;s5s17;s6s18;s13s19;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;-3.5,.866,0;-3,0,0;-3,1.7321,0;-3.309,-.9511,0;-2.5,-1.5388,0;-1.5,.866,0;-.5,2.5981,0;-2,0,0;-2,1.7321,0;-.816,-2.4666,0;2.5,-.866,0;3,1.7321,0;-.8473,4.5677,0;-1.691,-.9511,0;-1.5,2.5981,0;1.5,-.866,0;2.5,.866,0;-.6736,3.5829,0;-.25,-.433,0;1.25,2.1651,0;-4,.866,0;-3.4698,1.9031,0;-2.9132,2.2245,0;-3.559,-1.3841,0;-3.7658,-.7477,0;-2.1654,-1.9104,0;-2.8346,-1.9104,0;-1.25,.433,0;-.0302,2.7691,0;-2.2939,-.4045,0;-2.25,1.299,0;-.383,-2.2166,0;-1.249,-2.7166,0;-.566,-2.8996,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;2.567,1.9821,0;3.25,2.1651,0;3.433,1.482,0;-.3549,4.6545,0;-1.3397,4.4809,0;-.9341,5.0601,0;-1.2342,-.7477,0;

Duplicates ChEBI31928_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p7.sdf

Formula	C₁₉H₂₆NO₄
MW	332.42
InChIKey	ABEASKLJNCROIZ-SOWLTWESNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.0175
PSA	41.36
MR	95.7487
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.86104
PM7_Total_Energy_ev	-4044.74024
PM7_Electronic_Energy_ev	-34088.21282
PM7_Dipole_Debye	8.49934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.324
PM7_LUMO_Energy_ev	-3.385
PM7_COSMO_Area_square_ang	342.88
PM7_COSMO_Volue_cubic_ang	408.03
PM7_Electron_Affinity_ev	3.385
PM7_Ionization_Energy_ev	11.324
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-7.3545
PM7_Electronigativity_ev	7.3545
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	6.813033159088047
OPENEYE_Name	(1~{S},5~{a}~{R},7~{S},11~{b}~{S},11~{c}~{S})-7,9,10-trimethoxy-1-methyl-1,2,3,5,5~{a},7,11~{b},11~{c}-octahydroisochromeno[3,4-g]indol-1-ium
SMILES	c1c2c(cc(c1OC)OC)C(OC3C2C4C(=CC3)CC[NH+]4C)OC
Canonical_SMILES	CO[C@H]1O[C@@H]2CC=C3[C@H]([C@@H]2c2c1cc(OC)c(c2)OC)[N@@H+](C)CC3
InChI	1/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3/p+1/fC19H26NO4/h20H/q+1
InChI_3D	1S/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3/p+1/t14-,17-,18-,19+/m1/s1
AuxInfo	1/1/N:16,17,18,19,7,9,10,11,1,2,8,3,4,15,5,6,12,14,13,20,22,23,24,21/F:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;s8;s10;s3;s4;s8s12;s9s12;;;;;s11s14s16;s13s15;s5s17;s6s18;s13s19;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;-3.5,.866,0;-3,0,0;-3,1.7321,0;-3.309,-.9511,0;-2.5,-1.5388,0;-1.5,.866,0;-.5,2.5981,0;-2,0,0;-2,1.7321,0;-.816,-2.4666,0;2.5,-.866,0;3,1.7321,0;-.8473,4.5677,0;-1.691,-.9511,0;-1.5,2.5981,0;1.5,-.866,0;2.5,.866,0;-.6736,3.5829,0;-.25,-.433,0;1.25,2.1651,0;-4,.866,0;-3.4698,1.9031,0;-2.9132,2.2245,0;-3.559,-1.3841,0;-3.7658,-.7477,0;-2.1654,-1.9104,0;-2.8346,-1.9104,0;-1.25,.433,0;-.0302,2.7691,0;-2.2939,-.4045,0;-2.25,1.299,0;-.383,-2.2166,0;-1.249,-2.7166,0;-.566,-2.8996,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;2.567,1.9821,0;3.25,2.1651,0;3.433,1.482,0;-.3549,4.6545,0;-1.3397,4.4809,0;-.9341,5.0601,0;-1.2342,-.7477,0;
Duplicates	ChEBI31928_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p7.sdf