CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107041_p7 (7479)

Formula C₁₉H₂₃N₂O₂

MW 311.4

InChIKey GBWRVNBURCRHGS-XXJVFGHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.9456

PSA 70.92

MR 98.0001

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.98406

PM7_Total_Energy_ev -3601.48283

PM7_Electronic_Energy_ev -28959.21591

PM7_Dipole_Debye 8.91289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.182

PM7_LUMO_Energy_ev -3.404

PM7_COSMO_Area_square_ang 330.08

PM7_COSMO_Volue_cubic_ang 374.21

PM7_Electron_Affinity_ev 3.404

PM7_Ionization_Energy_ev 11.182

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -7.293

PM7_Electronigativity_ev 7.293

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 6.838242350218565

OPENEYE_Name (6~{R},6~{a}~{R})-2-amino-6-propyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-10,11-diol

SMILES c1cc(c(c-2c1CC3c4c2cc(cc4CC[NH+]3CCC)N)O)O

Canonical_SMILES CCC[N@@H+]1CCc2c3[C@H]1Cc1ccc(c(c1c3cc(c2)N)O)O

InChI 1/C19H22N2O2/c1-2-6-21-7-5-12-8-13(20)10-14-17(12)15(21)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,22-23H,2,5-7,9,20H2,1H3/p+1/fC19H23N2O2/h21H/q+1

InChI_3D 1S/C19H22N2O2/c1-2-6-21-7-5-12-8-13(20)10-14-17(12)15(21)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,22-23H,2,5-7,9,20H2,1H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:17,18,1,2,14,19,15,4,13,3,7,8,10,5,16,11,9,6,12,21,20,22,23/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s1d6;s4;s5d8;s3d4;s2;s6d11;s7;s8;s14;s9s13;;s17;s18;s15s16s19;s10;s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;s20;/rC:.8749,-.5054,0;;2.604,2.5267,0;4.3484,2.5419,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;3.473,3.0368,0;.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;1.9842,-3.3774,0;2.6228,-2.6079,0;3.2613,-1.8383,0;4.3788,-.4915,0;3.4649,4.0368,0;-.8648,1.5124,0;.8697,2.5179,0;.876,-1.0054,0;-.4332,-.2496,0;2.1684,2.7721,0;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;2.369,-3.6967,0;1.5995,-3.0582,0;1.665,-3.7622,0;2.238,-2.2886,0;3.0076,-2.9271,0;2.8766,-1.519,0;3.6461,-2.1575,0;3.0298,4.2832,0;3.8958,4.2903,0;-1.2977,1.2622,0;.4359,2.7666,0;4.7023,-.8728,0;

Duplicates CHEMBL107041_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107041_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107041_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107041_p7.sdf

Formula	C₁₉H₂₃N₂O₂
MW	311.4
InChIKey	GBWRVNBURCRHGS-XXJVFGHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.9456
PSA	70.92
MR	98.0001
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.98406
PM7_Total_Energy_ev	-3601.48283
PM7_Electronic_Energy_ev	-28959.21591
PM7_Dipole_Debye	8.91289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.182
PM7_LUMO_Energy_ev	-3.404
PM7_COSMO_Area_square_ang	330.08
PM7_COSMO_Volue_cubic_ang	374.21
PM7_Electron_Affinity_ev	3.404
PM7_Ionization_Energy_ev	11.182
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-7.293
PM7_Electronigativity_ev	7.293
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	6.838242350218565
OPENEYE_Name	(6~{R},6~{a}~{R})-2-amino-6-propyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-10,11-diol
SMILES	c1cc(c(c-2c1CC3c4c2cc(cc4CC[NH+]3CCC)N)O)O
Canonical_SMILES	CCC[N@@H+]1CCc2c3[C@H]1Cc1ccc(c(c1c3cc(c2)N)O)O
InChI	1/C19H22N2O2/c1-2-6-21-7-5-12-8-13(20)10-14-17(12)15(21)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,22-23H,2,5-7,9,20H2,1H3/p+1/fC19H23N2O2/h21H/q+1
InChI_3D	1S/C19H22N2O2/c1-2-6-21-7-5-12-8-13(20)10-14-17(12)15(21)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,22-23H,2,5-7,9,20H2,1H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:17,18,1,2,14,19,15,4,13,3,7,8,10,5,16,11,9,6,12,21,20,22,23/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s1d6;s4;s5d8;s3d4;s2;s6d11;s7;s8;s14;s9s13;;s17;s18;s15s16s19;s10;s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;s20;/rC:.8749,-.5054,0;;2.604,2.5267,0;4.3484,2.5419,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;3.473,3.0368,0;.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;1.9842,-3.3774,0;2.6228,-2.6079,0;3.2613,-1.8383,0;4.3788,-.4915,0;3.4649,4.0368,0;-.8648,1.5124,0;.8697,2.5179,0;.876,-1.0054,0;-.4332,-.2496,0;2.1684,2.7721,0;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;2.369,-3.6967,0;1.5995,-3.0582,0;1.665,-3.7622,0;2.238,-2.2886,0;3.0076,-2.9271,0;2.8766,-1.519,0;3.6461,-2.1575,0;3.0298,4.2832,0;3.8958,4.2903,0;-1.2977,1.2622,0;.4359,2.7666,0;4.7023,-.8728,0;
Duplicates	CHEMBL107041_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107041_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107041_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107041_p7.sdf