CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07469_p7 (6918)

Formula C₁₈H₁₇N₂O₂

MW 293.34

InChIKey KAJFGRLMKVNMLH-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 140.14454

PM7_Total_Energy_ev -3396.11724

PM7_Electronic_Energy_ev -25719.96608

PM7_Dipole_Debye 3.75621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.457

PM7_LUMO_Energy_ev -5.12

PM7_COSMO_Area_square_ang 307.52

PM7_COSMO_Volue_cubic_ang 344.46

PM7_Electron_Affinity_ev 5.12

PM7_Ionization_Energy_ev 12.457

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -8.7885

PM7_Electronigativity_ev 8.7885

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 10.527154456862478

OPENEYE_Name (3~{a}~{S})-3~{a}-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-9-ium-4-one

SMILES c1ccc(cc1)N2C3=[NH+]c4cc(ccc4C(=O)C3(CC2)O)C

Canonical_SMILES Cc1ccc2c(c1)[NH]=C1[C@@](C2=O)(O)CCN1c1ccccc1

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

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

AuxInfo 1/1/N:18,1,2,3,6,7,5,4,15,16,8,10,12,9,11,13,14,17,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;s8d9;d6s7;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,-4.1833,0;4.3813,-3.9779,0;6.0315,-3.4423,0;.8679,.5078,0;;4.071,-3.0218,0;5.7212,-2.4862,0;.8679,-1.5035,0;1.7357,0,0;0,-1.0057,0;1.7371,-1.0057,0;4.7394,-2.2711,0;2.6012,.5067,0;3.4722,-1.0081,0;4.4313,.3108,0;5.0234,-.5047,0;3.4726,-.0003,0;-.8653,-1.5069,0;2.6037,-1.5046,0;4.4307,-1.3199,0;2.5999,1.5067,0;2.6056,-.4987,0;5.5143,-4.6589,0;4.0471,-4.3498,0;6.5204,-3.5471,0;.8679,1.0078,0;-.4337,.2487,0;3.5816,-2.9191,0;6.057,-2.1157,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;5.3951,-.1703,0;5.3949,-.8394,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;2.6047,-.9987,0;2.6029,-2.0046,0;

Duplicates DB07469_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07469_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07469_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07469_p7.sdf

Formula	C₁₈H₁₇N₂O₂
MW	293.34
InChIKey	KAJFGRLMKVNMLH-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	140.14454
PM7_Total_Energy_ev	-3396.11724
PM7_Electronic_Energy_ev	-25719.96608
PM7_Dipole_Debye	3.75621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.457
PM7_LUMO_Energy_ev	-5.12
PM7_COSMO_Area_square_ang	307.52
PM7_COSMO_Volue_cubic_ang	344.46
PM7_Electron_Affinity_ev	5.12
PM7_Ionization_Energy_ev	12.457
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-8.7885
PM7_Electronigativity_ev	8.7885
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	10.527154456862478
OPENEYE_Name	(3~{a}~{S})-3~{a}-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-9-ium-4-one
SMILES	c1ccc(cc1)N2C3=[NH+]c4cc(ccc4C(=O)C3(CC2)O)C
Canonical_SMILES	Cc1ccc2c(c1)[NH]=C1[C@@](C2=O)(O)CCN1c1ccccc1
InChI	1/C18H16N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/p+1/fC18H17N2O2/h19H/q+1
InChI_3D	1S/C18H17N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,19,22H,9-10H2,1H3/t18-/m1/s1
AuxInfo	1/1/N:18,1,2,3,6,7,5,4,15,16,8,10,12,9,11,13,14,17,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;s8d9;d6s7;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,-4.1833,0;4.3813,-3.9779,0;6.0315,-3.4423,0;.8679,.5078,0;;4.071,-3.0218,0;5.7212,-2.4862,0;.8679,-1.5035,0;1.7357,0,0;0,-1.0057,0;1.7371,-1.0057,0;4.7394,-2.2711,0;2.6012,.5067,0;3.4722,-1.0081,0;4.4313,.3108,0;5.0234,-.5047,0;3.4726,-.0003,0;-.8653,-1.5069,0;2.6037,-1.5046,0;4.4307,-1.3199,0;2.5999,1.5067,0;2.6056,-.4987,0;5.5143,-4.6589,0;4.0471,-4.3498,0;6.5204,-3.5471,0;.8679,1.0078,0;-.4337,.2487,0;3.5816,-2.9191,0;6.057,-2.1157,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;5.3951,-.1703,0;5.3949,-.8394,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;2.6047,-.9987,0;2.6029,-2.0046,0;
Duplicates	DB07469_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07469_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07469_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07469_p7.sdf