CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00353_p7 (337)

Formula C₂₀H₂₆N₃O₂

MW 340.44

InChIKey UNBRKDKAWYKMIV-AVTXXCLGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

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 1.38

logP 2.4677

PSA 69.56

MR 104.328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.61572

PM7_Total_Energy_ev -3950.25013

PM7_Electronic_Energy_ev -33112.99464

PM7_Dipole_Debye 8.67508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.139

PM7_LUMO_Energy_ev -3.567

PM7_COSMO_Area_square_ang 363.37

PM7_COSMO_Volue_cubic_ang 423.87

PM7_Electron_Affinity_ev 3.567

PM7_Ionization_Energy_ev 11.139

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -7.353

PM7_Electronigativity_ev 7.353

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 7.140333993660856

OPENEYE_Name (6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S})-1-(hydroxymethyl)propyl]-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(CC)CO

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

InChI 1/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/p+1/fC20H26N3O2/h22-23H/q+1

InChI_3D 1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/p+1/t13-,14+,18-/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,3,9,12,4,13,19,7,14,20,6,10,8,15,5,11,21,23,22,25,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;s16;;s18s19;s4s8;s13s15s17;s11s20;d11;s19;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s25;s22;/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;-3.7028,3.2781,0;-.2373,-1.8498,0;-3.5272,2.2937,0;-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;-3.2105,3.3659,0;-4.195,3.1903,0;-3.7905,3.7704,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-3.0349,2.3815,0;-4.0194,2.2059,0;-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 DB00353_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00353_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00353_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00353_p7.sdf

Formula	C₂₀H₂₆N₃O₂
MW	340.44
InChIKey	UNBRKDKAWYKMIV-AVTXXCLGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
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	1.38
logP	2.4677
PSA	69.56
MR	104.328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.61572
PM7_Total_Energy_ev	-3950.25013
PM7_Electronic_Energy_ev	-33112.99464
PM7_Dipole_Debye	8.67508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.139
PM7_LUMO_Energy_ev	-3.567
PM7_COSMO_Area_square_ang	363.37
PM7_COSMO_Volue_cubic_ang	423.87
PM7_Electron_Affinity_ev	3.567
PM7_Ionization_Energy_ev	11.139
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-7.353
PM7_Electronigativity_ev	7.353
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	7.140333993660856
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S})-1-(hydroxymethyl)propyl]-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(CC)CO
Canonical_SMILES	CC[C@H](NC(=O)[C@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CO
InChI	1/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/p+1/fC20H26N3O2/h22-23H/q+1
InChI_3D	1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/p+1/t13-,14+,18-/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,9,12,4,13,19,7,14,20,6,10,8,15,5,11,21,23,22,25,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;s16;;s18s19;s4s8;s13s15s17;s11s20;d11;s19;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s25;s22;/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;-3.7028,3.2781,0;-.2373,-1.8498,0;-3.5272,2.2937,0;-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;-3.2105,3.3659,0;-4.195,3.1903,0;-3.7905,3.7704,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-3.0349,2.3815,0;-4.0194,2.2059,0;-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	DB00353_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00353_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00353_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00353_p7.sdf