CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI77_p0 (93)

Formula C₁₈H₁₉NO₃

MW 297.35

InChIKey QZGHIQMJUDEEIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.7964

PSA 52.93

MR 89.511

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.45417

PM7_Total_Energy_ev -3538.82626

PM7_Electronic_Energy_ev -26830.16261

PM7_Dipole_Debye 4.79091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 305.89

PM7_COSMO_Volue_cubic_ang 345.72

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.4865515706158794

OPENEYE_Name (6~{R},6~{a}~{R})-2-methoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-1,10-diol

SMILES c1cc(cc-2c1CC3c4c2c(c(cc4CCN3C)OC)O)O

Canonical_SMILES COc1cc2CCN([C@H]3c2c(c1O)c1cc(O)ccc1C3)C

InChI 1/C18H19NO3/c1-19-6-5-11-8-15(22-2)18(21)17-13-9-12(20)4-3-10(13)7-14(19)16(11)17/h3-4,8-9,14,20-21H,5-7H2,1-2H3

InChI_3D 1S/C18H19NO3/c1-19-6-5-11-8-15(22-2)18(21)17-13-9-12(20)4-3-10(13)7-14(19)16(11)17/h3-4,8-9,14,20-21H,5-7H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:17,18,1,2,14,15,13,4,3,7,8,10,5,16,11,9,6,12,19,20,21,22/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d5;d4;d6s8;s2d3;s4;s6d11;s7;s8;s14;s9s13;;;s15s16s17;s10;s12;s11s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:.8749,-.5054,0;;.8727,1.5179,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;4.3843,-1.4915,0;4.3268,4.5438,0;4.3788,-.4915,0;-.8648,1.5124,0;1.7328,3.0176,0;3.4649,4.0368,0;.876,-1.0054,0;-.4332,-.2496,0;.8712,2.0179,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;4.5803,4.1128,0;4.7578,4.7973,0;4.0733,4.9748,0;-1.2977,1.2622,0;1.7275,3.5175,0;

Duplicates ChEBI77_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p0.sdf

Formula	C₁₈H₁₉NO₃
MW	297.35
InChIKey	QZGHIQMJUDEEIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.7964
PSA	52.93
MR	89.511
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.45417
PM7_Total_Energy_ev	-3538.82626
PM7_Electronic_Energy_ev	-26830.16261
PM7_Dipole_Debye	4.79091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	305.89
PM7_COSMO_Volue_cubic_ang	345.72
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.4865515706158794
OPENEYE_Name	(6~{R},6~{a}~{R})-2-methoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-1,10-diol
SMILES	c1cc(cc-2c1CC3c4c2c(c(cc4CCN3C)OC)O)O
Canonical_SMILES	COc1cc2CCN([C@H]3c2c(c1O)c1cc(O)ccc1C3)C
InChI	1/C18H19NO3/c1-19-6-5-11-8-15(22-2)18(21)17-13-9-12(20)4-3-10(13)7-14(19)16(11)17/h3-4,8-9,14,20-21H,5-7H2,1-2H3
InChI_3D	1S/C18H19NO3/c1-19-6-5-11-8-15(22-2)18(21)17-13-9-12(20)4-3-10(13)7-14(19)16(11)17/h3-4,8-9,14,20-21H,5-7H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:17,18,1,2,14,15,13,4,3,7,8,10,5,16,11,9,6,12,19,20,21,22/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d5;d4;d6s8;s2d3;s4;s6d11;s7;s8;s14;s9s13;;;s15s16s17;s10;s12;s11s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:.8749,-.5054,0;;.8727,1.5179,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;4.3843,-1.4915,0;4.3268,4.5438,0;4.3788,-.4915,0;-.8648,1.5124,0;1.7328,3.0176,0;3.4649,4.0368,0;.876,-1.0054,0;-.4332,-.2496,0;.8712,2.0179,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;4.5803,4.1128,0;4.7578,4.7973,0;4.0733,4.9748,0;-1.2977,1.2622,0;1.7275,3.5175,0;
Duplicates	ChEBI77_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p0.sdf