CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13399_p7 (11144)

Formula C₂₀H₂₉N₄O

MW 341.48

InChIKey JOAHPSVPXZTVEP-GCWSBCNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

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 2.18

logP 3.4747

PSA 52.57

MR 106.133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.81365

PM7_Total_Energy_ev -3882.6611

PM7_Electronic_Energy_ev -35041.97179

PM7_Dipole_Debye 5.86954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.89

PM7_LUMO_Energy_ev -2.755

PM7_COSMO_Area_square_ang 359.61

PM7_COSMO_Volue_cubic_ang 429.27

PM7_Electron_Affinity_ev 2.755

PM7_Ionization_Energy_ev 10.89

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -6.8225

PM7_Electronigativity_ev 6.8225

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 5.7217586047941

OPENEYE_Name 3-[(6~{a}~{R},7~{R},9~{S},10~{a}~{R})-7-methyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium-9-yl]-1,1-diethyl-urea

SMILES c1cc2c3c(c[nH]c3c1)CC4C2CC(C[NH+]4C)NC(=O)N(CC)CC

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

InChI 1/C20H28N4O/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/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/p+1/fC20H29N4O/h22-23H/q+1

InChI_3D 1S/C20H28N4O/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/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/p+1/t14-,16+,18+/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,1,2,3,10,11,4,12,7,15,6,13,8,14,5,9,21,23,22,24,25/E:(1,2)(4,5)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s7;;;s6s11;s10s13;s11s12;;;;s16;s17;s4s8;s12s14s18;s9s15;s9s19s20;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;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;-1.6288,1.6165,0;2.66,-.5097,0;.8866,1.5462,0;;1.7733,1.0273,0;1.7746,0,0;0,1.0273,0;-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;2.9801,-.8938,0;2.3382,-.8924,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;1.3419,.2505,0;-.1729,1.4965,0;-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;-.5584,-2.2331,0;.146,-2.1709,0;-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 DB13399_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13399_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13399_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13399_p7.sdf

Formula	C₂₀H₂₉N₄O
MW	341.48
InChIKey	JOAHPSVPXZTVEP-GCWSBCNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
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	2.18
logP	3.4747
PSA	52.57
MR	106.133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.81365
PM7_Total_Energy_ev	-3882.6611
PM7_Electronic_Energy_ev	-35041.97179
PM7_Dipole_Debye	5.86954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.89
PM7_LUMO_Energy_ev	-2.755
PM7_COSMO_Area_square_ang	359.61
PM7_COSMO_Volue_cubic_ang	429.27
PM7_Electron_Affinity_ev	2.755
PM7_Ionization_Energy_ev	10.89
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-6.8225
PM7_Electronigativity_ev	6.8225
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	5.7217586047941
OPENEYE_Name	3-[(6~{a}~{R},7~{R},9~{S},10~{a}~{R})-7-methyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium-9-yl]-1,1-diethyl-urea
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2CC(C[NH+]4C)NC(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)N[C@@H]1C[N@@H+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)CC
InChI	1/C20H28N4O/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/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/p+1/fC20H29N4O/h22-23H/q+1
InChI_3D	1S/C20H28N4O/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/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/p+1/t14-,16+,18+/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,1,2,3,10,11,4,12,7,15,6,13,8,14,5,9,21,23,22,24,25/E:(1,2)(4,5)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s7;;;s6s11;s10s13;s11s12;;;;s16;s17;s4s8;s12s14s18;s9s15;s9s19s20;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;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;-1.6288,1.6165,0;2.66,-.5097,0;.8866,1.5462,0;;1.7733,1.0273,0;1.7746,0,0;0,1.0273,0;-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;2.9801,-.8938,0;2.3382,-.8924,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;1.3419,.2505,0;-.1729,1.4965,0;-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;-.5584,-2.2331,0;.146,-2.1709,0;-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	DB13399_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13399_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13399_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13399_p7.sdf