CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00589_p7 (646)

Formula C₂₀H₂₇N₄O

MW 339.46

InChIKey BKRGVLQUQGGVSM-HHRKPJOCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.3844

PSA 52.57

MR 106.451

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.31772

PM7_Total_Energy_ev -3854.99448

PM7_Electronic_Energy_ev -34054.42158

PM7_Dipole_Debye 4.99129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.983

PM7_LUMO_Energy_ev -3.344

PM7_COSMO_Area_square_ang 358.17

PM7_COSMO_Volue_cubic_ang 422.05

PM7_Electron_Affinity_ev 3.344

PM7_Ionization_Energy_ev 10.983

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -7.1635

PM7_Electronigativity_ev 7.1635

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 6.717598147663307

OPENEYE_Name 3-[(6~{a}~{R},7~{R},9~{S})-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]-1,1-diethyl-urea

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

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

InChI 1/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/p+1/fC20H27N4O/h22-23H/q+1

InChI_3D 1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/p+1/t14-,18+/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,1,2,3,12,9,4,13,7,14,6,10,8,15,5,11,21,23,22,24,25/E:(1,2)(4,5)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s13;s10s12;;;;s16;s17;s4s8;s13s15s18;s11s14;s11s19s20;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;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;-1.6288,1.6165,0;2.66,-.5097,0;;0,1.0273,0;1.7746,0,0;-3.9018,2.9704,0;-3.2936,-.4398,0;-.2373,-1.8498,0;-3.2575,2.2057,0;-2.9534,.5005,0;5.3118,1.0353,0;.8866,-.5084,0;-.9845,.8517,0;-2.6132,1.4409,0;-1.2886,2.5568,0;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;-3.5194,3.2926,0;-4.2842,2.6483,0;-4.224,3.3528,0;-3.7637,-.2698,0;-3.4636,-.91,0;-2.8234,-.6099,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-3.6399,1.8835,0;-2.8751,2.5278,0;-2.4832,.3304,0;-3.4236,.6706,0;5.7419,1.2903,0;-1.1545,.3815,0;1.2074,-.8919,0;

Duplicates DB00589_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00589_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00589_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00589_p7.sdf

Formula	C₂₀H₂₇N₄O
MW	339.46
InChIKey	BKRGVLQUQGGVSM-HHRKPJOCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.3844
PSA	52.57
MR	106.451
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.31772
PM7_Total_Energy_ev	-3854.99448
PM7_Electronic_Energy_ev	-34054.42158
PM7_Dipole_Debye	4.99129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.983
PM7_LUMO_Energy_ev	-3.344
PM7_COSMO_Area_square_ang	358.17
PM7_COSMO_Volue_cubic_ang	422.05
PM7_Electron_Affinity_ev	3.344
PM7_Ionization_Energy_ev	10.983
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-7.1635
PM7_Electronigativity_ev	7.1635
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	6.717598147663307
OPENEYE_Name	3-[(6~{a}~{R},7~{R},9~{S})-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]-1,1-diethyl-urea
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C)NC(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)N[C@@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
InChI	1/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/p+1/fC20H27N4O/h22-23H/q+1
InChI_3D	1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/p+1/t14-,18+/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,1,2,3,12,9,4,13,7,14,6,10,8,15,5,11,21,23,22,24,25/E:(1,2)(4,5)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s13;s10s12;;;;s16;s17;s4s8;s13s15s18;s11s14;s11s19s20;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;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;-1.6288,1.6165,0;2.66,-.5097,0;;0,1.0273,0;1.7746,0,0;-3.9018,2.9704,0;-3.2936,-.4398,0;-.2373,-1.8498,0;-3.2575,2.2057,0;-2.9534,.5005,0;5.3118,1.0353,0;.8866,-.5084,0;-.9845,.8517,0;-2.6132,1.4409,0;-1.2886,2.5568,0;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;-3.5194,3.2926,0;-4.2842,2.6483,0;-4.224,3.3528,0;-3.7637,-.2698,0;-3.4636,-.91,0;-2.8234,-.6099,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-3.6399,1.8835,0;-2.8751,2.5278,0;-2.4832,.3304,0;-3.4236,.6706,0;5.7419,1.2903,0;-1.1545,.3815,0;1.2074,-.8919,0;
Duplicates	DB00589_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00589_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00589_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00589_p7.sdf