CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11915_p0 (9640)

Formula C₂₄H₃₈N₂O₄

MW 418.58

InChIKey GEJDGVNQKABXKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.2023

PSA 74.02

MR 123.231

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.71797

PM7_Total_Energy_ev -5014.74626

PM7_Electronic_Energy_ev -47372.11245

PM7_Dipole_Debye 4.37007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev 0.179

PM7_COSMO_Area_square_ang 460.18

PM7_COSMO_Volue_cubic_ang 547.09

PM7_Electron_Affinity_ev -0.179

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.182

PM7_Electronigativity_ev 4.182

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.0051735840403575

OPENEYE_Name [(2~{R},3~{R},5~{S},11~{b}~{R})-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] (2~{S})-2-amino-3-methyl-butanoate

SMILES c1c2c(cc(c1OC)OC)C3CC(C(CN3CC2)CC(C)C)OC(=O)C(C(C)C)N

Canonical_SMILES COc1cc2c(cc1OC)CCN1[C@@H]2C[C@@H](OC(=O)[C@H](C(C)C)N)[C@@H](C1)CC(C)C

InChI 1/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3

InChI_3D 1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1

AuxInfo 1/0/N:15,16,17,18,19,20,8,10,21,1,2,9,11,23,24,3,13,4,12,14,5,6,22,7,26,25,27,28,29,30/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;s8;;s4s9;s11;s9s13;;;;;;;s13;s7;s15s16s21;s17s18s22;s10s11s12;s22;d7;s5s19;s6s20;s7s14;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s26;s26;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;5.6413,-2.2338,0;2.0203,1.7335,0;3.5212,-.8973,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;5.0414,-.0275,0;4.5328,-.9029,0;7.2184,.4833,0;7.3473,1.8916,0;7.1727,-3.8632,0;5.8888,-4.4561,0;-1.506,-.8556,0;.4868,-2.6057,0;5.81,.6122,0;6.5797,-2.5793,0;6.5787,1.2519,0;6.2342,-3.5177,0;3.5288,.8513,0;6.9252,-1.6408,0;4.8729,-2.8738,0;-1,.007,0;-.0076,-1.7364,0;5.4712,-1.2484,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;5.4233,-.3502,0;4.4437,-1.3949,0;7.6027,.8031,0;6.834,.1634,0;7.5382,.0989,0;7.0274,2.2759,0;7.6671,1.5073,0;7.7316,2.2114,0;7.3454,-3.3939,0;6.9999,-4.3324,0;7.6419,-4.0359,0;6.358,-4.6289,0;5.4196,-4.2834,0;5.7161,-4.9253,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;5.4902,.9965,0;6.1299,.2279,0;7.0489,-2.752,0;6.2588,1.6362,0;5.765,-3.345,0;7.4179,-1.5558,0;6.6052,-1.2566,0;

Duplicates DB11915_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p0.sdf

Formula	C₂₄H₃₈N₂O₄
MW	418.58
InChIKey	GEJDGVNQKABXKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.2023
PSA	74.02
MR	123.231
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.71797
PM7_Total_Energy_ev	-5014.74626
PM7_Electronic_Energy_ev	-47372.11245
PM7_Dipole_Debye	4.37007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	0.179
PM7_COSMO_Area_square_ang	460.18
PM7_COSMO_Volue_cubic_ang	547.09
PM7_Electron_Affinity_ev	-0.179
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.182
PM7_Electronigativity_ev	4.182
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.0051735840403575
OPENEYE_Name	[(2~{R},3~{R},5~{S},11~{b}~{R})-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] (2~{S})-2-amino-3-methyl-butanoate
SMILES	c1c2c(cc(c1OC)OC)C3CC(C(CN3CC2)CC(C)C)OC(=O)C(C(C)C)N
Canonical_SMILES	COc1cc2c(cc1OC)CCN1[C@@H]2C[C@@H](OC(=O)[C@H](C(C)C)N)[C@@H](C1)CC(C)C
InChI	1/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3
InChI_3D	1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1
AuxInfo	1/0/N:15,16,17,18,19,20,8,10,21,1,2,9,11,23,24,3,13,4,12,14,5,6,22,7,26,25,27,28,29,30/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;s8;;s4s9;s11;s9s13;;;;;;;s13;s7;s15s16s21;s17s18s22;s10s11s12;s22;d7;s5s19;s6s20;s7s14;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s26;s26;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;5.6413,-2.2338,0;2.0203,1.7335,0;3.5212,-.8973,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;5.0414,-.0275,0;4.5328,-.9029,0;7.2184,.4833,0;7.3473,1.8916,0;7.1727,-3.8632,0;5.8888,-4.4561,0;-1.506,-.8556,0;.4868,-2.6057,0;5.81,.6122,0;6.5797,-2.5793,0;6.5787,1.2519,0;6.2342,-3.5177,0;3.5288,.8513,0;6.9252,-1.6408,0;4.8729,-2.8738,0;-1,.007,0;-.0076,-1.7364,0;5.4712,-1.2484,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;5.4233,-.3502,0;4.4437,-1.3949,0;7.6027,.8031,0;6.834,.1634,0;7.5382,.0989,0;7.0274,2.2759,0;7.6671,1.5073,0;7.7316,2.2114,0;7.3454,-3.3939,0;6.9999,-4.3324,0;7.6419,-4.0359,0;6.358,-4.6289,0;5.4196,-4.2834,0;5.7161,-4.9253,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;5.4902,.9965,0;6.1299,.2279,0;7.0489,-2.752,0;6.2588,1.6362,0;5.765,-3.345,0;7.4179,-1.5558,0;6.6052,-1.2566,0;
Duplicates	DB11915_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p0.sdf