CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13865_p0 (11668)

Formula C₂₉H₃₈N₂O₄

MW 478.63

InChIKey XXLZPUYGHQWHRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

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 3.64

logP 5.2743

PSA 52.19

MR 146.577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.95213

PM7_Total_Energy_ev -5626.88527

PM7_Electronic_Energy_ev -54757.28244

PM7_Dipole_Debye 2.22291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.267

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 504.83

PM7_COSMO_Volue_cubic_ang 595.92

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 8.267

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.06

PM7_Electronigativity_ev 4.06

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 1.9590682196339435

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

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

Canonical_SMILES CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2N(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

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/t24-,25+/m1/s1

AuxInfo 1/0/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/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.5098,.866,0;7.2451,-5.585,0;1.5058,-.8814,0;7.6118,-3.6008,0;1.5098,.8605,0;6.4839,-4.9365,0;2.0078,-.0133,0;6.663,-3.9436,0;;8.1921,-5.2522,0;.4981,-.8737,0;8.3754,-4.2601,0;4.5328,-.9029,0;5.0414,-.0275,0;2.0203,1.7335,0;5.5397,-5.2759,0;3.5212,-.8973,0;4.5383,.8534,0;4.7682,-4.6269,0;3.0288,1.7326,0;3.0202,-.024,0;5.8979,-3.2901,0;7.0414,-.0349,0;-1.4939,.8764,0;8.7687,-6.8855,0;-1.0075,-1.7299,0;9.5035,-2.9458,0;5.0292,-1.771,0;6.0414,-.0312,0;4.9473,-3.6342,0;3.5288,.8513,0;-1,.007,0;8.9519,-5.9024,0;-.0076,-1.7364,0;9.3189,-3.9286,0;.2628,1.3007,0;7.1538,-6.0765,0;1.754,-1.3155,0;7.7027,-3.1091,0;1.5511,1.9064,0;2.1083,2.2257,0;5.156,-5.5965,0;5.7884,-5.7097,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;4.2989,-4.4544,0;4.5173,-5.0594,0;2.9435,2.2253,0;3.4996,1.9011,0;2.7731,.4107,0;6.283,-2.9712,0;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;8.2772,-6.7939,0;9.2602,-6.977,0;8.6771,-7.377,0;-1.0043,-1.2299,0;-1.0108,-2.2299,0;-1.5075,-1.7266,0;9.0121,-2.8535,0;9.5958,-2.4544,0;9.9949,-3.0381,0;4.5952,-2.0192,0;5.4633,-1.5228,0;6.0432,.4688,0;6.0395,-.5312,0;4.5652,-3.3117,0;

Duplicates DB13865_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p0.sdf

Formula	C₂₉H₃₈N₂O₄
MW	478.63
InChIKey	XXLZPUYGHQWHRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
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	3.64
logP	5.2743
PSA	52.19
MR	146.577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.95213
PM7_Total_Energy_ev	-5626.88527
PM7_Electronic_Energy_ev	-54757.28244
PM7_Dipole_Debye	2.22291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.267
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	504.83
PM7_COSMO_Volue_cubic_ang	595.92
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	8.267
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.06
PM7_Electronigativity_ev	4.06
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	1.9590682196339435
OPENEYE_Name	(5~{R},11~{b}~{S})-2-[[(1~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11~{b}-tetrahydro-1~{H}-benzo[a]quinolizine
SMILES	c1c2c(cc(c1OC)OC)C3CC(=C(CN3CC2)CC)CC4c5cc(c(cc5CCN4)OC)OC
Canonical_SMILES	CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2N(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
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/t24-,25+/m1/s1
AuxInfo	1/0/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/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.5098,.866,0;7.2451,-5.585,0;1.5058,-.8814,0;7.6118,-3.6008,0;1.5098,.8605,0;6.4839,-4.9365,0;2.0078,-.0133,0;6.663,-3.9436,0;;8.1921,-5.2522,0;.4981,-.8737,0;8.3754,-4.2601,0;4.5328,-.9029,0;5.0414,-.0275,0;2.0203,1.7335,0;5.5397,-5.2759,0;3.5212,-.8973,0;4.5383,.8534,0;4.7682,-4.6269,0;3.0288,1.7326,0;3.0202,-.024,0;5.8979,-3.2901,0;7.0414,-.0349,0;-1.4939,.8764,0;8.7687,-6.8855,0;-1.0075,-1.7299,0;9.5035,-2.9458,0;5.0292,-1.771,0;6.0414,-.0312,0;4.9473,-3.6342,0;3.5288,.8513,0;-1,.007,0;8.9519,-5.9024,0;-.0076,-1.7364,0;9.3189,-3.9286,0;.2628,1.3007,0;7.1538,-6.0765,0;1.754,-1.3155,0;7.7027,-3.1091,0;1.5511,1.9064,0;2.1083,2.2257,0;5.156,-5.5965,0;5.7884,-5.7097,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;4.2989,-4.4544,0;4.5173,-5.0594,0;2.9435,2.2253,0;3.4996,1.9011,0;2.7731,.4107,0;6.283,-2.9712,0;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;8.2772,-6.7939,0;9.2602,-6.977,0;8.6771,-7.377,0;-1.0043,-1.2299,0;-1.0108,-2.2299,0;-1.5075,-1.7266,0;9.0121,-2.8535,0;9.5958,-2.4544,0;9.9949,-3.0381,0;4.5952,-2.0192,0;5.4633,-1.5228,0;6.0432,.4688,0;6.0395,-.5312,0;4.5652,-3.3117,0;
Duplicates	DB13865_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13865_p0.sdf