CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI77_p7 (94)

Formula C₁₈H₂₀NO₃

MW 298.36

InChIKey QZGHIQMJUDEEIB-DZSYRCEKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 3.0106

PSA 54.13

MR 90.4737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.69497

PM7_Total_Energy_ev -3546.24532

PM7_Electronic_Energy_ev -27233.12838

PM7_Dipole_Debye 13.60801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.481

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 307.6

PM7_COSMO_Volue_cubic_ang 350.15

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 11.481

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -7.621

PM7_Electronigativity_ev 7.621

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 7.523269559585493

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

SMILES c1cc(cc-2c1CC3c4c2c(c(cc4CC[NH+]3C)OC)O)O

Canonical_SMILES COc1cc2CC[N@H+]([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/p+1/fC18H20NO3/h19H/q+1

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/p+1/t14-/m1/s1

AuxInfo 1/1/N:17,18,1,2,14,15,13,4,3,7,8,10,5,16,11,9,6,12,19,20,21,22/F:m/rA:42cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;s19;/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;5.511,-1.8259,0;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;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;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;4.0595,-.8763,0;

Duplicates ChEBI77_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p7.sdf

Formula	C₁₈H₂₀NO₃
MW	298.36
InChIKey	QZGHIQMJUDEEIB-DZSYRCEKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	3.0106
PSA	54.13
MR	90.4737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.69497
PM7_Total_Energy_ev	-3546.24532
PM7_Electronic_Energy_ev	-27233.12838
PM7_Dipole_Debye	13.60801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.481
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	307.6
PM7_COSMO_Volue_cubic_ang	350.15
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	11.481
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-7.621
PM7_Electronigativity_ev	7.621
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	7.523269559585493
OPENEYE_Name	(6~{R},6~{a}~{R})-2-methoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1,10-diol
SMILES	c1cc(cc-2c1CC3c4c2c(c(cc4CC[NH+]3C)OC)O)O
Canonical_SMILES	COc1cc2CC[N@H+]([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/p+1/fC18H20NO3/h19H/q+1
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/p+1/t14-/m1/s1
AuxInfo	1/1/N:17,18,1,2,14,15,13,4,3,7,8,10,5,16,11,9,6,12,19,20,21,22/F:m/rA:42cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;s19;/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;5.511,-1.8259,0;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;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;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;4.0595,-.8763,0;
Duplicates	ChEBI77_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI77_p7.sdf