CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00714_p7 (793)

Formula C₁₇H₁₈NO₂

MW 268.33

InChIKey VMWNQDUVQKEIOC-LMKLATPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.002

PSA 44.9

MR 83.9817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.83986

PM7_Total_Energy_ev -3101.37909

PM7_Electronic_Energy_ev -22996.52522

PM7_Dipole_Debye 11.72522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.592

PM7_LUMO_Energy_ev -3.764

PM7_COSMO_Area_square_ang 279.01

PM7_COSMO_Volue_cubic_ang 316.36

PM7_Electron_Affinity_ev 3.764

PM7_Ionization_Energy_ev 11.592

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -7.678

PM7_Electronigativity_ev 7.678

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 7.530874297393971

OPENEYE_Name (6~{R},6~{a}~{R})-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-10,11-diol

SMILES c1cc-2c3c(c1)CC[NH+](C3Cc4c2c(c(cc4)O)O)C

Canonical_SMILES C[N@@H+]1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O

InChI 1/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/p+1/fC17H18NO2/h18H/q+1

InChI_3D 1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:17,1,3,2,4,5,14,15,13,9,8,6,16,11,10,7,12,18,19,20/F:m/rA:38cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;s4d7;d3;d6s9;s5;s7d11;s8;s9;s14;s10s13;;s15s16s17;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s19;s20;s18;/rC:3.473,3.0368,0;2.604,2.5267,0;4.3484,2.5419,0;.8749,-.5054,0;;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;.8727,1.5179,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;5.511,-1.8259,0;4.3788,-.4915,0;-.8648,1.5124,0;.8697,2.5179,0;3.4689,3.5368,0;2.1684,2.7721,0;4.7795,2.7952,0;.876,-1.0054,0;-.4332,-.2496,0;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;-1.2977,1.2622,0;.4359,2.7666,0;4.0595,-.8763,0;

Duplicates DB00714_p7;DB16927_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00714_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00714_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00714_p7.sdf

Formula	C₁₇H₁₈NO₂
MW	268.33
InChIKey	VMWNQDUVQKEIOC-LMKLATPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.002
PSA	44.9
MR	83.9817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.83986
PM7_Total_Energy_ev	-3101.37909
PM7_Electronic_Energy_ev	-22996.52522
PM7_Dipole_Debye	11.72522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.592
PM7_LUMO_Energy_ev	-3.764
PM7_COSMO_Area_square_ang	279.01
PM7_COSMO_Volue_cubic_ang	316.36
PM7_Electron_Affinity_ev	3.764
PM7_Ionization_Energy_ev	11.592
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-7.678
PM7_Electronigativity_ev	7.678
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	7.530874297393971
OPENEYE_Name	(6~{R},6~{a}~{R})-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-10,11-diol
SMILES	c1cc-2c3c(c1)CC[NH+](C3Cc4c2c(c(cc4)O)O)C
Canonical_SMILES	C[N@@H+]1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O
InChI	1/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/p+1/fC17H18NO2/h18H/q+1
InChI_3D	1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:17,1,3,2,4,5,14,15,13,9,8,6,16,11,10,7,12,18,19,20/F:m/rA:38cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;s4d7;d3;d6s9;s5;s7d11;s8;s9;s14;s10s13;;s15s16s17;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s19;s20;s18;/rC:3.473,3.0368,0;2.604,2.5267,0;4.3484,2.5419,0;.8749,-.5054,0;;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;.8727,1.5179,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;5.511,-1.8259,0;4.3788,-.4915,0;-.8648,1.5124,0;.8697,2.5179,0;3.4689,3.5368,0;2.1684,2.7721,0;4.7795,2.7952,0;.876,-1.0054,0;-.4332,-.2496,0;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;-1.2977,1.2622,0;.4359,2.7666,0;4.0595,-.8763,0;
Duplicates	DB00714_p7;DB16927_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00714_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00714_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00714_p7.sdf