CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07468_p7 (6916)

Formula C₁₈H₁₇N₂O₂

MW 293.34

InChIKey NJBBBRZNBVLTRZ-GOANOYBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.5775

PSA 64.39

MR 93.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.28295

PM7_Total_Energy_ev -3396.05494

PM7_Electronic_Energy_ev -25944.11741

PM7_Dipole_Debye 3.41436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.397

PM7_LUMO_Energy_ev -5.117

PM7_COSMO_Area_square_ang 303.17

PM7_COSMO_Volue_cubic_ang 344.58

PM7_Electron_Affinity_ev 5.117

PM7_Ionization_Energy_ev 12.397

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -8.757

PM7_Electronigativity_ev 8.757

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 10.533660576923078

OPENEYE_Name (3~{a}~{S})-3~{a}-hydroxy-5-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-9-ium-4-one

SMILES c1ccc(cc1)N2C3=[NH+]c4cccc(c4C(=O)C3(CC2)O)C

Canonical_SMILES Cc1cccc2c1C(=O)[C@]1(C(=[NH]2)N(CC1)c1ccccc1)O

InChI 1/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/p+1/fC18H17N2O2/h19H/q+1

InChI_3D 1S/C18H17N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,19,22H,10-11H2,1H3/t18-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,7,8,6,15,16,10,12,11,9,13,14,17,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s9;;;s15;s13s14s15;s10;s11d14;s12s14s16;d13;s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s18;s18;s18;s22;s19;/rC:5.36,-3.1776,0;4.3813,-2.9722,0;6.0315,-2.4366,0;;0,1.0057,0;.8679,-.4978,0;4.071,-2.0161,0;5.7212,-1.4805,0;1.7357,1.0057,0;.8679,1.5135,0;1.7371,0,0;4.7394,-1.2654,0;2.6012,1.5124,0;3.4722,-.0024,0;4.4313,1.3165,0;5.0234,.501,0;3.4726,1.0054,0;.8679,2.5135,0;2.6037,-.4989,0;4.4307,-.3142,0;2.5999,2.5124,0;2.6056,.507,0;5.5143,-3.6532,0;4.0471,-3.3441,0;6.5204,-2.5414,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;3.5816,-1.9134,0;6.057,-1.11,0;4.2281,1.7733,0;4.8644,1.5664,0;5.3951,.8354,0;5.3949,.1663,0;.3679,2.5135,0;.8679,3.0135,0;1.3679,2.5135,0;2.6047,.007,0;2.6029,-.9989,0;

Duplicates DB07468_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07468_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07468_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07468_p7.sdf

Formula	C₁₈H₁₇N₂O₂
MW	293.34
InChIKey	NJBBBRZNBVLTRZ-GOANOYBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.5775
PSA	64.39
MR	93.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.28295
PM7_Total_Energy_ev	-3396.05494
PM7_Electronic_Energy_ev	-25944.11741
PM7_Dipole_Debye	3.41436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.397
PM7_LUMO_Energy_ev	-5.117
PM7_COSMO_Area_square_ang	303.17
PM7_COSMO_Volue_cubic_ang	344.58
PM7_Electron_Affinity_ev	5.117
PM7_Ionization_Energy_ev	12.397
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-8.757
PM7_Electronigativity_ev	8.757
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	10.533660576923078
OPENEYE_Name	(3~{a}~{S})-3~{a}-hydroxy-5-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-9-ium-4-one
SMILES	c1ccc(cc1)N2C3=[NH+]c4cccc(c4C(=O)C3(CC2)O)C
Canonical_SMILES	Cc1cccc2c1C(=O)[C@]1(C(=[NH]2)N(CC1)c1ccccc1)O
InChI	1/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/p+1/fC18H17N2O2/h19H/q+1
InChI_3D	1S/C18H17N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,19,22H,10-11H2,1H3/t18-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,7,8,6,15,16,10,12,11,9,13,14,17,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s9;;;s15;s13s14s15;s10;s11d14;s12s14s16;d13;s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s18;s18;s18;s22;s19;/rC:5.36,-3.1776,0;4.3813,-2.9722,0;6.0315,-2.4366,0;;0,1.0057,0;.8679,-.4978,0;4.071,-2.0161,0;5.7212,-1.4805,0;1.7357,1.0057,0;.8679,1.5135,0;1.7371,0,0;4.7394,-1.2654,0;2.6012,1.5124,0;3.4722,-.0024,0;4.4313,1.3165,0;5.0234,.501,0;3.4726,1.0054,0;.8679,2.5135,0;2.6037,-.4989,0;4.4307,-.3142,0;2.5999,2.5124,0;2.6056,.507,0;5.5143,-3.6532,0;4.0471,-3.3441,0;6.5204,-2.5414,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;3.5816,-1.9134,0;6.057,-1.11,0;4.2281,1.7733,0;4.8644,1.5664,0;5.3951,.8354,0;5.3949,.1663,0;.3679,2.5135,0;.8679,3.0135,0;1.3679,2.5135,0;2.6047,.007,0;2.6029,-.9989,0;
Duplicates	DB07468_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07468_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07468_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07468_p7.sdf