CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13393_p0 (11131)

Formula C₂₉H₄₀N₂O₄

MW 480.65

InChIKey AUVVAXYIELKVAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 5.2101

PSA 52.19

MR 147.051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.65899

PM7_Total_Energy_ev -5654.39433

PM7_Electronic_Energy_ev -55979.62404

PM7_Dipole_Debye 2.30943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.259

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 507.58

PM7_COSMO_Volue_cubic_ang 601.84

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 8.259

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -4.051

PM7_Electronigativity_ev 4.051

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 1.9499288260456273

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

SMILES c1c2c(cc(c1OC)OC)C3CC(C(CN3CC2)CC)CC4c5cc(c(cc5CCN4)OC)OC

Canonical_SMILES CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC

InChI 1/C29H40N2O4/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/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3

InChI_3D 1S/C29H40N2O4/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/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1

AuxInfo 1/0/N:23,25,24,27,26,29,14,13,16,17,28,15,2,1,4,3,18,22,6,5,21,8,7,20,19,10,9,12,11,30,31,33,32,35,34/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;s5;s6;;s14;s13;;s7s15;s8;s15;s18s21;;;;;;s20s21;s22s23;s16s20;s17s18s19;s9s24;s10s25;s11s26;s12s27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:.5098,.866,0;6.6059,-4.4651,0;1.5058,-.8814,0;5.6004,-2.7157,0;1.5098,.8605,0;7.1083,-3.6005,0;2.0078,-.0133,0;6.6092,-2.7236,0;;5.6022,-4.4661,0;.4981,-.8737,0;5.0995,-3.5914,0;2.0203,1.7335,0;8.1116,-3.6066,0;3.5212,-.8973,0;8.6234,-2.738,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;7.1135,-1.8529,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;-1.506,-.8556,0;5.6015,-6.1982,0;.4868,-2.6057,0;2.8504,-4.4598,0;6.1751,-1.5075,0;6.3865,1.092,0;8.1245,-1.8613,0;3.5288,.8513,0;-1,.007,0;5.1019,-5.3319,0;-.0076,-1.7364,0;3.3495,-3.5933,0;.2628,1.3007,0;6.8556,-4.8983,0;1.754,-1.3155,0;5.3512,-2.2822,0;1.5511,1.9064,0;2.1083,2.2257,0;8.5801,-3.7813,0;8.0213,-4.0984,0;3.6058,-1.3901,0;3.0507,-1.0666,0;9.0087,-2.4193,0;9.0039,-3.0624,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;7.2033,-1.361,0;4.4437,-1.3949,0;5.4233,-.3502,0;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;6.0346,-5.9484,0;5.1683,-6.448,0;5.8513,-6.6313,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;3.2837,-4.7094,0;2.4171,-4.2103,0;2.6008,-4.8931,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7064,.7076,0;8.3776,-1.4301,0;

Duplicates DB13393_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13393_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13393_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13393_p0.sdf

Formula	C₂₉H₄₀N₂O₄
MW	480.65
InChIKey	AUVVAXYIELKVAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	5.2101
PSA	52.19
MR	147.051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.65899
PM7_Total_Energy_ev	-5654.39433
PM7_Electronic_Energy_ev	-55979.62404
PM7_Dipole_Debye	2.30943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.259
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	507.58
PM7_COSMO_Volue_cubic_ang	601.84
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	8.259
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-4.051
PM7_Electronigativity_ev	4.051
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	1.9499288260456273
OPENEYE_Name	(2~{S},3~{R},5~{R},11~{b}~{S})-2-[[(1~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizine
SMILES	c1c2c(cc(c1OC)OC)C3CC(C(CN3CC2)CC)CC4c5cc(c(cc5CCN4)OC)OC
Canonical_SMILES	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC
InChI	1/C29H40N2O4/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/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3
InChI_3D	1S/C29H40N2O4/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/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
AuxInfo	1/0/N:23,25,24,27,26,29,14,13,16,17,28,15,2,1,4,3,18,22,6,5,21,8,7,20,19,10,9,12,11,30,31,33,32,35,34/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;s5;s6;;s14;s13;;s7s15;s8;s15;s18s21;;;;;;s20s21;s22s23;s16s20;s17s18s19;s9s24;s10s25;s11s26;s12s27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:.5098,.866,0;6.6059,-4.4651,0;1.5058,-.8814,0;5.6004,-2.7157,0;1.5098,.8605,0;7.1083,-3.6005,0;2.0078,-.0133,0;6.6092,-2.7236,0;;5.6022,-4.4661,0;.4981,-.8737,0;5.0995,-3.5914,0;2.0203,1.7335,0;8.1116,-3.6066,0;3.5212,-.8973,0;8.6234,-2.738,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;7.1135,-1.8529,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;-1.506,-.8556,0;5.6015,-6.1982,0;.4868,-2.6057,0;2.8504,-4.4598,0;6.1751,-1.5075,0;6.3865,1.092,0;8.1245,-1.8613,0;3.5288,.8513,0;-1,.007,0;5.1019,-5.3319,0;-.0076,-1.7364,0;3.3495,-3.5933,0;.2628,1.3007,0;6.8556,-4.8983,0;1.754,-1.3155,0;5.3512,-2.2822,0;1.5511,1.9064,0;2.1083,2.2257,0;8.5801,-3.7813,0;8.0213,-4.0984,0;3.6058,-1.3901,0;3.0507,-1.0666,0;9.0087,-2.4193,0;9.0039,-3.0624,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;7.2033,-1.361,0;4.4437,-1.3949,0;5.4233,-.3502,0;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;6.0346,-5.9484,0;5.1683,-6.448,0;5.8513,-6.6313,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;3.2837,-4.7094,0;2.4171,-4.2103,0;2.6008,-4.8931,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7064,.7076,0;8.3776,-1.4301,0;
Duplicates	DB13393_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13393_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13393_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13393_p0.sdf