CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31928_p0 (9910)

Formula C₁₉H₂₅NO₄

MW 331.41

InChIKey ABEASKLJNCROIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.8033

PSA 40.16

MR 94.786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.27076

PM7_Total_Energy_ev -4037.07126

PM7_Electronic_Energy_ev -33712.81305

PM7_Dipole_Debye 2.07489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 337.32

PM7_COSMO_Volue_cubic_ang 408.04

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 2.171305169269349

OPENEYE_Name (1~{S},5~{a}~{R},7~{S},11~{b}~{S},11~{c}~{S})-7,9,10-trimethoxy-1-methyl-3,5,5~{a},7,11~{b},11~{c}-hexahydro-2~{H}-isochromeno[3,4-g]indole

SMILES c1c2c(cc(c1OC)OC)C(OC3C2C4C(=CC3)CCN4C)OC

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

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/t14-,17-,18-,19+/m1/s1

AuxInfo 1/0/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/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.0266,-1.4918,0;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;-2,.866,0;-.0302,2.7691,0;-1.5027,-.0523,0;-1.5,1.7321,0;.1279,-1.0163,0;-.1811,-1.9674,0;.4489,-1.6463,0;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;

Duplicates ChEBI31928_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p0.sdf

Formula	C₁₉H₂₅NO₄
MW	331.41
InChIKey	ABEASKLJNCROIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.8033
PSA	40.16
MR	94.786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.27076
PM7_Total_Energy_ev	-4037.07126
PM7_Electronic_Energy_ev	-33712.81305
PM7_Dipole_Debye	2.07489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	337.32
PM7_COSMO_Volue_cubic_ang	408.04
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	2.171305169269349
OPENEYE_Name	(1~{S},5~{a}~{R},7~{S},11~{b}~{S},11~{c}~{S})-7,9,10-trimethoxy-1-methyl-3,5,5~{a},7,11~{b},11~{c}-hexahydro-2~{H}-isochromeno[3,4-g]indole
SMILES	c1c2c(cc(c1OC)OC)C(OC3C2C4C(=CC3)CCN4C)OC
Canonical_SMILES	CO[C@H]1O[C@@H]2CC=C3[C@H]([C@@H]2c2c1cc(OC)c(c2)OC)N(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
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/t14-,17-,18-,19+/m1/s1
AuxInfo	1/0/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/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.0266,-1.4918,0;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;-2,.866,0;-.0302,2.7691,0;-1.5027,-.0523,0;-1.5,1.7321,0;.1279,-1.0163,0;-.1811,-1.9674,0;.4489,-1.6463,0;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;
Duplicates	ChEBI31928_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31928_p0.sdf