CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12890_p7 (10662)

Formula C₁₇H₁₈NO₂

MW 268.33

InChIKey BGOQGUHWXBGXJW-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 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.1907

PSA 57.07

MR 82.9384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.78946

PM7_Total_Energy_ev -3101.05126

PM7_Electronic_Energy_ev -22857.77227

PM7_Dipole_Debye 13.13121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.36

PM7_LUMO_Energy_ev -3.677

PM7_COSMO_Area_square_ang 282.75

PM7_COSMO_Volue_cubic_ang 321.91

PM7_Electron_Affinity_ev 3.677

PM7_Ionization_Energy_ev 11.36

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -7.5185

PM7_Electronigativity_ev 7.5185

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 7.357522094234024

OPENEYE_Name (6~{a}~{S},12~{b}~{R})-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridin-6-ium-10,11-diol

SMILES c1ccc2c(c1)C[NH2+]C3C2c4cc(c(cc4CC3)O)O

Canonical_SMILES Oc1cc2CC[C@H]3[C@H](c2cc1O)c1ccccc1C[NH2+]3

InChI 1/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/p+1/fC17H18NO2/h18H/q+1

InChI_3D 1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/p+1/t14-,17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,15,5,6,14,9,7,8,10,17,11,12,16,18,19,20/F:m/rA:38cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s9;s7;s13;s8s10;s15s16;s14s17;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s18;/rC:;.8683,-.5073,0;.0079,1.0047,0;1.7444,-.0096,0;5.2458,.9699,0;3.4799,-.0271,0;.8764,1.5003,0;1.7447,.9932,0;4.3726,1.4797,0;3.4895,.9812,0;5.2339,-.0461,0;4.3509,-.5445,0;4.3784,2.4923,0;.8816,2.5114,0;3.5038,3.0065,0;2.6227,1.4899,0;2.6287,2.5026,0;1.7549,3.0153,0;6.0945,-.5554,0;4.3398,-1.5444,0;-.4346,-.2472,0;.8653,-1.0073,0;-.4235,1.2575,0;2.1765,-.2612,0;5.6809,1.2163,0;3.0442,-.2723,0;4.5528,2.9609,0;4.8702,2.4023,0;.3889,2.4263,0;.7115,2.9816,0;3.1837,3.3906,0;3.8274,3.3877,0;2.6187,.9899,0;3.0608,2.2511,0;1.4345,3.3991,0;6.5302,-.31,0;4.77,-1.7992,0;2.0781,3.3968,0;

Duplicates DB12890_p7;DB16139_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12890_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12890_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12890_p7.sdf

Formula	C₁₇H₁₈NO₂
MW	268.33
InChIKey	BGOQGUHWXBGXJW-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	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.1907
PSA	57.07
MR	82.9384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.78946
PM7_Total_Energy_ev	-3101.05126
PM7_Electronic_Energy_ev	-22857.77227
PM7_Dipole_Debye	13.13121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.36
PM7_LUMO_Energy_ev	-3.677
PM7_COSMO_Area_square_ang	282.75
PM7_COSMO_Volue_cubic_ang	321.91
PM7_Electron_Affinity_ev	3.677
PM7_Ionization_Energy_ev	11.36
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-7.5185
PM7_Electronigativity_ev	7.5185
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	7.357522094234024
OPENEYE_Name	(6~{a}~{S},12~{b}~{R})-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridin-6-ium-10,11-diol
SMILES	c1ccc2c(c1)C[NH2+]C3C2c4cc(c(cc4CC3)O)O
Canonical_SMILES	Oc1cc2CC[C@H]3[C@H](c2cc1O)c1ccccc1C[NH2+]3
InChI	1/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/p+1/fC17H18NO2/h18H/q+1
InChI_3D	1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/p+1/t14-,17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,15,5,6,14,9,7,8,10,17,11,12,16,18,19,20/F:m/rA:38cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s9;s7;s13;s8s10;s15s16;s14s17;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s18;/rC:;.8683,-.5073,0;.0079,1.0047,0;1.7444,-.0096,0;5.2458,.9699,0;3.4799,-.0271,0;.8764,1.5003,0;1.7447,.9932,0;4.3726,1.4797,0;3.4895,.9812,0;5.2339,-.0461,0;4.3509,-.5445,0;4.3784,2.4923,0;.8816,2.5114,0;3.5038,3.0065,0;2.6227,1.4899,0;2.6287,2.5026,0;1.7549,3.0153,0;6.0945,-.5554,0;4.3398,-1.5444,0;-.4346,-.2472,0;.8653,-1.0073,0;-.4235,1.2575,0;2.1765,-.2612,0;5.6809,1.2163,0;3.0442,-.2723,0;4.5528,2.9609,0;4.8702,2.4023,0;.3889,2.4263,0;.7115,2.9816,0;3.1837,3.3906,0;3.8274,3.3877,0;2.6187,.9899,0;3.0608,2.2511,0;1.4345,3.3991,0;6.5302,-.31,0;4.77,-1.7992,0;2.0781,3.3968,0;
Duplicates	DB12890_p7;DB16139_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12890_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12890_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12890_p7.sdf