CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13865_p7 (11669)

Formula C₂₉H₄₀N₂O₄

MW 480.65

InChIKey XXLZPUYGHQWHRN-NWTARQRPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 5.7027

PSA 57.97

MR 148.502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.95294

PM7_Total_Energy_ev -5639.79972

PM7_Electronic_Energy_ev -55657.58355

PM7_Dipole_Debye 8.32014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.074

PM7_LUMO_Energy_ev -5.665

PM7_COSMO_Area_square_ang 506.46

PM7_COSMO_Volue_cubic_ang 599.94

PM7_Electron_Affinity_ev 5.665

PM7_Ionization_Energy_ev 13.074

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -9.3695

PM7_Electronigativity_ev 9.3695

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 11.848769098393845

OPENEYE_Name (5~{R},11~{b}~{S})-2-[[(1~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,4,5,6,7,11~{b}-hexahydrobenzo[a]quinolizin-5-ium

SMILES c1c2c(cc(c1OC)OC)C3CC(=C(C[NH+]3CC2)CC)CC4c5cc(c(cc5CC[NH2+]4)OC)OC

Canonical_SMILES CCC1=C(C[C@H]2[NH2+]CCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@H+](C1)CCc1c2cc(c(c1)OC)OC

InChI 1/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/p+2/fC29H40N2O4/h30-31H/q+2

InChI_3D 1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/p+2/t24-,25+/m1/s1

AuxInfo 1/1/N:23,25,24,27,26,29,16,15,19,20,28,17,2,1,4,3,18,14,6,5,13,8,7,22,21,10,9,12,11,30,31,33,32,35,34/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;;d13;s5;s6;s13;s14;s16;s15;s7s17;s8;;;;;;s13s22;s14s23;s19s22;s18s20s21;s9s24;s10s25;s11s26;s12s27;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:.5098,.866,0;6.8203,-4.964,0;1.5058,-.8814,0;4.9242,-4.2737,0;1.5098,.8605,0;6.6474,-3.979,0;2.0078,-.0133,0;5.7009,-3.6299,0;;6.0532,-5.6113,0;.4981,-.8737,0;5.1052,-5.2662,0;4.5328,-.9029,0;5.0414,-.0275,0;2.0203,1.7335,0;7.4188,-3.3374,0;3.5212,-.8973,0;4.5383,.8534,0;7.2507,-2.3433,0;3.0288,1.7326,0;3.0202,-.024,0;5.5256,-2.6391,0;7.0414,-.0349,0;-1.4939,.8764,0;7.1684,-6.9366,0;-1.0075,-1.7299,0;4.5175,-6.8955,0;5.0292,-1.771,0;6.0414,-.0312,0;6.3043,-1.9942,0;3.5288,.8513,0;-1,.007,0;6.2283,-6.5959,0;-.0076,-1.7364,0;4.341,-5.9112,0;.2628,1.3007,0;7.2903,-5.1345,0;1.754,-1.3155,0;4.4543,-4.1027,0;1.5511,1.9064,0;2.1083,2.2257,0;7.8896,-3.1692,0;7.6665,-3.7717,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;7.3401,-1.8514,0;7.7507,-2.3464,0;2.9435,2.2253,0;3.4996,1.9011,0;2.7731,.4107,0;5.0555,-2.8092,0;7.0432,.4651,0;7.0395,-.5349,0;7.5414,-.0368,0;-1.0592,1.1234,0;-1.9287,.6295,0;-1.7409,1.3112,0;7.3388,-6.4665,0;6.9981,-7.4067,0;7.6385,-7.1069,0;-1.0043,-1.2299,0;-1.0108,-2.2299,0;-1.5075,-1.7266,0;5.0097,-6.8073,0;4.6058,-7.3877,0;4.0254,-6.9838,0;5.4633,-1.5228,0;4.5952,-2.0192,0;6.0432,.4688,0;6.0395,-.5312,0;5.9231,-1.6706,0;6.5565,-1.5625,0;3.7786,.4182,0;

Duplicates DB13865_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p7.sdf

Formula	C₂₉H₄₀N₂O₄
MW	480.65
InChIKey	XXLZPUYGHQWHRN-NWTARQRPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	5.7027
PSA	57.97
MR	148.502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.95294
PM7_Total_Energy_ev	-5639.79972
PM7_Electronic_Energy_ev	-55657.58355
PM7_Dipole_Debye	8.32014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.074
PM7_LUMO_Energy_ev	-5.665
PM7_COSMO_Area_square_ang	506.46
PM7_COSMO_Volue_cubic_ang	599.94
PM7_Electron_Affinity_ev	5.665
PM7_Ionization_Energy_ev	13.074
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-9.3695
PM7_Electronigativity_ev	9.3695
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	11.848769098393845
OPENEYE_Name	(5~{R},11~{b}~{S})-2-[[(1~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,4,5,6,7,11~{b}-hexahydrobenzo[a]quinolizin-5-ium
SMILES	c1c2c(cc(c1OC)OC)C3CC(=C(C[NH+]3CC2)CC)CC4c5cc(c(cc5CC[NH2+]4)OC)OC
Canonical_SMILES	CCC1=C(C[C@H]2[NH2+]CCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@H+](C1)CCc1c2cc(c(c1)OC)OC
InChI	1/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/p+2/fC29H40N2O4/h30-31H/q+2
InChI_3D	1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/p+2/t24-,25+/m1/s1
AuxInfo	1/1/N:23,25,24,27,26,29,16,15,19,20,28,17,2,1,4,3,18,14,6,5,13,8,7,22,21,10,9,12,11,30,31,33,32,35,34/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;;d13;s5;s6;s13;s14;s16;s15;s7s17;s8;;;;;;s13s22;s14s23;s19s22;s18s20s21;s9s24;s10s25;s11s26;s12s27;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:.5098,.866,0;6.8203,-4.964,0;1.5058,-.8814,0;4.9242,-4.2737,0;1.5098,.8605,0;6.6474,-3.979,0;2.0078,-.0133,0;5.7009,-3.6299,0;;6.0532,-5.6113,0;.4981,-.8737,0;5.1052,-5.2662,0;4.5328,-.9029,0;5.0414,-.0275,0;2.0203,1.7335,0;7.4188,-3.3374,0;3.5212,-.8973,0;4.5383,.8534,0;7.2507,-2.3433,0;3.0288,1.7326,0;3.0202,-.024,0;5.5256,-2.6391,0;7.0414,-.0349,0;-1.4939,.8764,0;7.1684,-6.9366,0;-1.0075,-1.7299,0;4.5175,-6.8955,0;5.0292,-1.771,0;6.0414,-.0312,0;6.3043,-1.9942,0;3.5288,.8513,0;-1,.007,0;6.2283,-6.5959,0;-.0076,-1.7364,0;4.341,-5.9112,0;.2628,1.3007,0;7.2903,-5.1345,0;1.754,-1.3155,0;4.4543,-4.1027,0;1.5511,1.9064,0;2.1083,2.2257,0;7.8896,-3.1692,0;7.6665,-3.7717,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;7.3401,-1.8514,0;7.7507,-2.3464,0;2.9435,2.2253,0;3.4996,1.9011,0;2.7731,.4107,0;5.0555,-2.8092,0;7.0432,.4651,0;7.0395,-.5349,0;7.5414,-.0368,0;-1.0592,1.1234,0;-1.9287,.6295,0;-1.7409,1.3112,0;7.3388,-6.4665,0;6.9981,-7.4067,0;7.6385,-7.1069,0;-1.0043,-1.2299,0;-1.0108,-2.2299,0;-1.5075,-1.7266,0;5.0097,-6.8073,0;4.6058,-7.3877,0;4.0254,-6.9838,0;5.4633,-1.5228,0;4.5952,-2.0192,0;6.0432,.4688,0;6.0395,-.5312,0;5.9231,-1.6706,0;6.5565,-1.5625,0;3.7786,.4182,0;
Duplicates	DB13865_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p7.sdf