CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6599_p0 (2928)

Formula C₁₈H₂₃NO₄

MW 317.38

InChIKey VHYYSQODIQWPDO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.1492

PSA 51.16

MR 90.0558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.04949

PM7_Total_Energy_ev -3887.55879

PM7_Electronic_Energy_ev -31401.51927

PM7_Dipole_Debye 2.50945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 319.09

PM7_COSMO_Volue_cubic_ang 384.11

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 2.2193155961735567

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

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

Canonical_SMILES COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)O[C@@H](c2cc1OC)O

InChI 1/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3

InChI_3D 1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/t13-,16-,17-,18+/m1/s1

AuxInfo 1/0/N:16,17,18,7,9,10,11,1,2,8,3,4,15,5,6,12,14,13,19,21,22,23,20/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;s8;s10;s3;s4;s8s12;s9s12;;;;s11s14s16;s13s15;s13;s5s17;s6s18;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/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;-1.691,-.9511,0;-1.5,2.5981,0;-.6736,3.5829,0;1.5,-.866,0;2.5,.866,0;-.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;-1.1435,3.7539,0;

Duplicates ChEBI6599_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p0.sdf

Formula	C₁₈H₂₃NO₄
MW	317.38
InChIKey	VHYYSQODIQWPDO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.1492
PSA	51.16
MR	90.0558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.04949
PM7_Total_Energy_ev	-3887.55879
PM7_Electronic_Energy_ev	-31401.51927
PM7_Dipole_Debye	2.50945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	319.09
PM7_COSMO_Volue_cubic_ang	384.11
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	2.2193155961735567
OPENEYE_Name	(1~{S},5~{a}~{R},7~{S},11~{b}~{S},11~{c}~{S})-9,10-dimethoxy-1-methyl-3,5,5~{a},7,11~{b},11~{c}-hexahydro-2~{H}-isochromeno[3,4-g]indol-7-ol
SMILES	c1c2c(cc(c1OC)OC)C(OC3C2C4C(=CC3)CCN4C)O
Canonical_SMILES	COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)O[C@@H](c2cc1OC)O
InChI	1/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3
InChI_3D	1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/t13-,16-,17-,18+/m1/s1
AuxInfo	1/0/N:16,17,18,7,9,10,11,1,2,8,3,4,15,5,6,12,14,13,19,21,22,23,20/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;s8;s10;s3;s4;s8s12;s9s12;;;;s11s14s16;s13s15;s13;s5s17;s6s18;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/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;-1.691,-.9511,0;-1.5,2.5981,0;-.6736,3.5829,0;1.5,-.866,0;2.5,.866,0;-.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;-1.1435,3.7539,0;
Duplicates	ChEBI6599_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p0.sdf