CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07470_p7 (6920)

Formula C₁₇H₁₅N₂O₂

MW 279.32

InChIKey DOMYOVZXZIZTRD-QAZNNDICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 39

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 1.73

logP 2.2691

PSA 64.39

MR 88.576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.6328

PM7_Total_Energy_ev -3245.8877

PM7_Electronic_Energy_ev -23841.94634

PM7_Dipole_Debye 3.27822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.541

PM7_LUMO_Energy_ev -5.197

PM7_COSMO_Area_square_ang 289.4

PM7_COSMO_Volue_cubic_ang 323.7

PM7_Electron_Affinity_ev 5.197

PM7_Ionization_Energy_ev 12.541

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -8.869

PM7_Electronigativity_ev 8.869

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 10.710670070806101

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

SMILES c1ccc(cc1)N2C3=[NH+]c4ccccc4C(=O)C3(CC2)O

Canonical_SMILES O=C1c2ccccc2[NH]=C2[C@@]1(O)CCN2c1ccccc1

InChI 1/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/p+1/fC17H15N2O2/h18H/q+1

InChI_3D 1S/C17H15N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,18,21H,10-11H2/t17-/m1/s1

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,15,16,12,10,11,13,14,17,18,19,20,21/E:(2,3)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;;s15;s13s14s15;s11d14;s12s14s16;d13;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s21;s18;/rC:5.36,-4.1833,0;;0,-1.0057,0;4.3813,-3.9779,0;6.0315,-3.4423,0;.8679,.5078,0;.8679,-1.5035,0;4.071,-3.0218,0;5.7212,-2.4862,0;1.7357,0,0;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;2.6037,-1.5046,0;4.4307,-1.3199,0;2.5999,1.5067,0;2.6056,-.4987,0;5.5143,-4.6589,0;-.4337,.2487,0;-.4327,-1.2563,0;4.0471,-4.3498,0;6.5204,-3.5471,0;.8679,1.0078,0;.8677,-2.0035,0;3.5816,-2.9191,0;6.057,-2.1157,0;4.2281,.7676,0;4.8644,.5607,0;5.3951,-.1703,0;5.3949,-.8394,0;2.6047,-.9987,0;2.6029,-2.0046,0;

Duplicates DB07470_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07470_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07470_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07470_p7.sdf

Formula	C₁₇H₁₅N₂O₂
MW	279.32
InChIKey	DOMYOVZXZIZTRD-QAZNNDICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	39
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	1.73
logP	2.2691
PSA	64.39
MR	88.576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.6328
PM7_Total_Energy_ev	-3245.8877
PM7_Electronic_Energy_ev	-23841.94634
PM7_Dipole_Debye	3.27822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.541
PM7_LUMO_Energy_ev	-5.197
PM7_COSMO_Area_square_ang	289.4
PM7_COSMO_Volue_cubic_ang	323.7
PM7_Electron_Affinity_ev	5.197
PM7_Ionization_Energy_ev	12.541
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-8.869
PM7_Electronigativity_ev	8.869
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	10.710670070806101
OPENEYE_Name	(3~{a}~{S})-3~{a}-hydroxy-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-9-ium-4-one
SMILES	c1ccc(cc1)N2C3=[NH+]c4ccccc4C(=O)C3(CC2)O
Canonical_SMILES	O=C1c2ccccc2[NH]=C2[C@@]1(O)CCN2c1ccccc1
InChI	1/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/p+1/fC17H15N2O2/h18H/q+1
InChI_3D	1S/C17H15N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,18,21H,10-11H2/t17-/m1/s1
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,15,16,12,10,11,13,14,17,18,19,20,21/E:(2,3)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;;s15;s13s14s15;s11d14;s12s14s16;d13;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s21;s18;/rC:5.36,-4.1833,0;;0,-1.0057,0;4.3813,-3.9779,0;6.0315,-3.4423,0;.8679,.5078,0;.8679,-1.5035,0;4.071,-3.0218,0;5.7212,-2.4862,0;1.7357,0,0;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;2.6037,-1.5046,0;4.4307,-1.3199,0;2.5999,1.5067,0;2.6056,-.4987,0;5.5143,-4.6589,0;-.4337,.2487,0;-.4327,-1.2563,0;4.0471,-4.3498,0;6.5204,-3.5471,0;.8679,1.0078,0;.8677,-2.0035,0;3.5816,-2.9191,0;6.057,-2.1157,0;4.2281,.7676,0;4.8644,.5607,0;5.3951,-.1703,0;5.3949,-.8394,0;2.6047,-.9987,0;2.6029,-2.0046,0;
Duplicates	DB07470_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07470_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07470_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07470_p7.sdf