CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01253_p7 (1478)

Formula C₁₉H₂₄N₃O₂

MW 326.42

InChIKey WVVSZNPYNCNODU-LXYMZLOTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.0776

PSA 69.56

MR 99.5209

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.74293

PM7_Total_Energy_ev -3800.35388

PM7_Electronic_Energy_ev -30808.07037

PM7_Dipole_Debye 8.40776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.169

PM7_LUMO_Energy_ev -3.597

PM7_COSMO_Area_square_ang 350.24

PM7_COSMO_Volue_cubic_ang 400.17

PM7_Electron_Affinity_ev 3.597

PM7_Ionization_Energy_ev 11.169

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -7.383

PM7_Electronigativity_ev 7.383

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 7.198717511885896

OPENEYE_Name (6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S})-2-hydroxy-1-methyl-ethyl]-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

SMILES c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C)C(=O)NC(C)CO

Canonical_SMILES OC[C@@H](NC(=O)[C@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C

InChI 1/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p+1/fC19H24N3O2/h21-22H/q+1

InChI_3D 1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p+1/t11-,13+,17+/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,9,12,4,13,18,19,7,14,6,10,8,15,5,11,20,22,21,24,23/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;;s16s18;s4s8;s13s15s17;s11s19;d11;s18;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s22;s24;s21;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-1.7228,.72,0;2.66,-.5097,0;;0,1.0273,0;1.7746,0,0;-3.5272,2.2937,0;-.2373,-1.8498,0;-3.176,.3247,0;-3.3516,1.3092,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2204,0;-3.0004,-.6597,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;2.2073,.2505,0;-3.0349,2.3815,0;-4.0194,2.2059,0;-3.615,2.7859,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-3.6682,.2369,0;-2.6837,.4125,0;-3.8438,1.2214,0;5.7419,1.2903,0;-2.197,1.955,0;-3.3828,-.9819,0;1.2074,-.8919,0;

Duplicates DB01253_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01253_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01253_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01253_p7.sdf

Formula	C₁₉H₂₄N₃O₂
MW	326.42
InChIKey	WVVSZNPYNCNODU-LXYMZLOTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.0776
PSA	69.56
MR	99.5209
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.74293
PM7_Total_Energy_ev	-3800.35388
PM7_Electronic_Energy_ev	-30808.07037
PM7_Dipole_Debye	8.40776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.169
PM7_LUMO_Energy_ev	-3.597
PM7_COSMO_Area_square_ang	350.24
PM7_COSMO_Volue_cubic_ang	400.17
PM7_Electron_Affinity_ev	3.597
PM7_Ionization_Energy_ev	11.169
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-7.383
PM7_Electronigativity_ev	7.383
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	7.198717511885896
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S})-2-hydroxy-1-methyl-ethyl]-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C)C(=O)NC(C)CO
Canonical_SMILES	OC[C@@H](NC(=O)[C@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C
InChI	1/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p+1/fC19H24N3O2/h21-22H/q+1
InChI_3D	1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p+1/t11-,13+,17+/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,9,12,4,13,18,19,7,14,6,10,8,15,5,11,20,22,21,24,23/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;;s16s18;s4s8;s13s15s17;s11s19;d11;s18;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s22;s24;s21;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-1.7228,.72,0;2.66,-.5097,0;;0,1.0273,0;1.7746,0,0;-3.5272,2.2937,0;-.2373,-1.8498,0;-3.176,.3247,0;-3.3516,1.3092,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2204,0;-3.0004,-.6597,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;2.2073,.2505,0;-3.0349,2.3815,0;-4.0194,2.2059,0;-3.615,2.7859,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-3.6682,.2369,0;-2.6837,.4125,0;-3.8438,1.2214,0;5.7419,1.2903,0;-2.197,1.955,0;-3.3828,-.9819,0;1.2074,-.8919,0;
Duplicates	DB01253_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01253_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01253_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01253_p7.sdf