CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11915_p7 (9641)

Formula C₂₄H₄₀N₂O₄

MW 420.59

InChIKey GEJDGVNQKABXKG-IZCODPBCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 2.9994

PSA 76.84

MR 125.452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.31029

PM7_Total_Energy_ev -5027.29606

PM7_Electronic_Energy_ev -48158.18461

PM7_Dipole_Debye 13.70659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.046

PM7_LUMO_Energy_ev -6.105

PM7_COSMO_Area_square_ang 462.52

PM7_COSMO_Volue_cubic_ang 551.14

PM7_Electron_Affinity_ev 6.105

PM7_Ionization_Energy_ev 13.046

PM7_Energy_Gap_ev 6.941

PM7_Global_Hardness_ev 3.4705

PM7_Global_Softness_ev 0.28814291888776833

PM7_Chemical_Potential_ev -9.5755

PM7_Electronigativity_ev 9.5755

PM7_Back_Donation_Energy_ev -0.867625

PM7_Electrophilicity_ev 13.209940966719493

OPENEYE_Name [(1~{S})-1-[[(2~{R},3~{R},5~{S},11~{b}~{R})-3-isobutyl-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-2-yl]oxycarbonyl]-2-methyl-propyl]ammonium

SMILES c1c2c(cc(c1OC)OC)C3CC(C(C[NH+]3CC2)CC(C)C)OC(=O)C(C(C)C)[NH3+]

Canonical_SMILES COc1cc2c(cc1OC)CC[N@@H+]1[C@@H]2C[C@@H](OC(=O)[C@H](C(C)C)[NH3+])[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/p+2/fC24H40N2O4/h25-26H/q+2

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/p+2/t17-,19-,20-,23+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;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;7.3944,-1.8136,0;6.4559,-1.4681,0;3.7787,.4182,0;7.0979,-1.1716,0;

Duplicates DB11915_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p7.sdf

Formula	C₂₄H₄₀N₂O₄
MW	420.59
InChIKey	GEJDGVNQKABXKG-IZCODPBCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	2.9994
PSA	76.84
MR	125.452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.31029
PM7_Total_Energy_ev	-5027.29606
PM7_Electronic_Energy_ev	-48158.18461
PM7_Dipole_Debye	13.70659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.046
PM7_LUMO_Energy_ev	-6.105
PM7_COSMO_Area_square_ang	462.52
PM7_COSMO_Volue_cubic_ang	551.14
PM7_Electron_Affinity_ev	6.105
PM7_Ionization_Energy_ev	13.046
PM7_Energy_Gap_ev	6.941
PM7_Global_Hardness_ev	3.4705
PM7_Global_Softness_ev	0.28814291888776833
PM7_Chemical_Potential_ev	-9.5755
PM7_Electronigativity_ev	9.5755
PM7_Back_Donation_Energy_ev	-0.867625
PM7_Electrophilicity_ev	13.209940966719493
OPENEYE_Name	[(1~{S})-1-[[(2~{R},3~{R},5~{S},11~{b}~{R})-3-isobutyl-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-2-yl]oxycarbonyl]-2-methyl-propyl]ammonium
SMILES	c1c2c(cc(c1OC)OC)C3CC(C(C[NH+]3CC2)CC(C)C)OC(=O)C(C(C)C)[NH3+]
Canonical_SMILES	COc1cc2c(cc1OC)CC[N@@H+]1[C@@H]2C[C@@H](OC(=O)[C@H](C(C)C)[NH3+])[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/p+2/fC24H40N2O4/h25-26H/q+2
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/p+2/t17-,19-,20-,23+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;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;7.3944,-1.8136,0;6.4559,-1.4681,0;3.7787,.4182,0;7.0979,-1.1716,0;
Duplicates	DB11915_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11915_p7.sdf