CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6599_p7 (2929)

Formula C₁₈H₂₄NO₄

MW 318.39

InChIKey VHYYSQODIQWPDO-ZCODRZIRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.3634

PSA 52.36

MR 91.0185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.37459

PM7_Total_Energy_ev -3895.17313

PM7_Electronic_Energy_ev -31749.12674

PM7_Dipole_Debye 8.38007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.396

PM7_LUMO_Energy_ev -3.443

PM7_COSMO_Area_square_ang 324.9

PM7_COSMO_Volue_cubic_ang 384.05

PM7_Electron_Affinity_ev 3.443

PM7_Ionization_Energy_ev 11.396

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -7.4195

PM7_Electronigativity_ev 7.4195

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 6.9217880359612725

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

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

Canonical_SMILES COc1cc2c(cc1OC)[C@@H](O)O[C@H]1[C@@H]2[C@H]2C(=CC1)CC[N@@H+]2C

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/p+1/fC18H24NO4/h19H/q+1

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/p+1/t13-,16-,17-,18+/m1/s1

AuxInfo 1/1/N:16,17,18,7,9,10,11,1,2,8,3,4,15,5,6,12,14,13,19,21,22,23,20/F:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.816,-2.4666,0;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;-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;-1.1435,3.7539,0;-1.2342,-.7477,0;

Duplicates ChEBI6599_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p7.sdf

Formula	C₁₈H₂₄NO₄
MW	318.39
InChIKey	VHYYSQODIQWPDO-ZCODRZIRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.3634
PSA	52.36
MR	91.0185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.37459
PM7_Total_Energy_ev	-3895.17313
PM7_Electronic_Energy_ev	-31749.12674
PM7_Dipole_Debye	8.38007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.396
PM7_LUMO_Energy_ev	-3.443
PM7_COSMO_Area_square_ang	324.9
PM7_COSMO_Volue_cubic_ang	384.05
PM7_Electron_Affinity_ev	3.443
PM7_Ionization_Energy_ev	11.396
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-7.4195
PM7_Electronigativity_ev	7.4195
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	6.9217880359612725
OPENEYE_Name	(1~{S},5~{a}~{R},7~{S},11~{b}~{S},11~{c}~{S})-9,10-dimethoxy-1-methyl-1,2,3,5,5~{a},7,11~{b},11~{c}-octahydroisochromeno[3,4-g]indol-1-ium-7-ol
SMILES	c1c2c(cc(c1OC)OC)C(OC3C2C4C(=CC3)CC[NH+]4C)O
Canonical_SMILES	COc1cc2c(cc1OC)[C@@H](O)O[C@H]1[C@@H]2[C@H]2C(=CC1)CC[N@@H+]2C
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/p+1/fC18H24NO4/h19H/q+1
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/p+1/t13-,16-,17-,18+/m1/s1
AuxInfo	1/1/N:16,17,18,7,9,10,11,1,2,8,3,4,15,5,6,12,14,13,19,21,22,23,20/F:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.816,-2.4666,0;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;-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;-1.1435,3.7539,0;-1.2342,-.7477,0;
Duplicates	ChEBI6599_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6599_p7.sdf