CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09089_s0_p0 (8744)

Formula C₂₂H₂₉NO₅

MW 387.47

InChIKey LORDFXWUHHSAQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 3.7363

PSA 57.23

MR 108.499

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.66254

PM7_Total_Energy_ev -4754.4245

PM7_Electronic_Energy_ev -41420.72961

PM7_Dipole_Debye 4.07403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 395.73

PM7_COSMO_Volue_cubic_ang 492.04

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.6281516232169206

OPENEYE_Name [(2~{S})-2-(dimethylamino)-2-phenyl-butyl] 3,4,5-trimethoxybenzoate

SMILES c1ccc(cc1)C(CC)(COC(=O)c2cc(c(c(c2)OC)OC)OC)N(C)C

Canonical_SMILES CC[C@@](c1ccccc1)(N(C)C)COC(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3

InChI_3D 1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3/t22-/m1/s1

AuxInfo 1/0/N:14,15,16,17,18,19,20,1,2,3,4,5,6,7,21,8,9,10,11,12,13,22,23,24,25,26,27,28/E:(2,3)(4,5)(9,10)(11,12)(13,14)(18,19)(25,26)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;;;;s14;;s9s20s21;s15s16s22;d13;s10s17;s11s18;s12s19;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9975,2.0269,0;-3.9975,3.7619,0;-3.5,2.8944,0;0,2.0104,0;-5.0027,2.0269,0;-5.0027,3.7619,0;-5.5104,2.8944,0;-2.5,2.8944,0;2,3.7604,0;.866,5.2604,0;-.866,5.2604,0;-4.9976,.2948,0;-4.9976,5.4939,0;-7.0104,2.0283,0;1,3.7604,0;-1,3.7604,0;0,3.7604,0;0,4.7604,0;-2,2.0283,0;-5.5001,1.1594,0;-5.5001,4.6294,0;-6.5104,2.8944,0;-2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7469,1.5942,0;-3.7469,4.1945,0;2,4.2604,0;2,3.2604,0;2.5,3.7604,0;.616,5.6934,0;1.116,4.8274,0;1.299,5.5104,0;-.616,5.6934,0;-1.116,4.8274,0;-1.299,5.5104,0;-4.5653,.5461,0;-5.4299,.0436,0;-4.7463,-.1374,0;-4.5653,5.2426,0;-5.4299,5.7452,0;-4.7463,5.9262,0;-7.4434,2.2783,0;-6.5774,1.7783,0;-7.2604,1.5953,0;1,3.2604,0;1,4.2604,0;-1,3.2604,0;-1,4.2604,0;

Duplicates DB09089_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p0.sdf

Formula	C₂₂H₂₉NO₅
MW	387.47
InChIKey	LORDFXWUHHSAQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	3.7363
PSA	57.23
MR	108.499
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.66254
PM7_Total_Energy_ev	-4754.4245
PM7_Electronic_Energy_ev	-41420.72961
PM7_Dipole_Debye	4.07403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	395.73
PM7_COSMO_Volue_cubic_ang	492.04
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.6281516232169206
OPENEYE_Name	[(2~{S})-2-(dimethylamino)-2-phenyl-butyl] 3,4,5-trimethoxybenzoate
SMILES	c1ccc(cc1)C(CC)(COC(=O)c2cc(c(c(c2)OC)OC)OC)N(C)C
Canonical_SMILES	CC[C@@](c1ccccc1)(N(C)C)COC(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
InChI_3D	1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3/t22-/m1/s1
AuxInfo	1/0/N:14,15,16,17,18,19,20,1,2,3,4,5,6,7,21,8,9,10,11,12,13,22,23,24,25,26,27,28/E:(2,3)(4,5)(9,10)(11,12)(13,14)(18,19)(25,26)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;;;;s14;;s9s20s21;s15s16s22;d13;s10s17;s11s18;s12s19;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9975,2.0269,0;-3.9975,3.7619,0;-3.5,2.8944,0;0,2.0104,0;-5.0027,2.0269,0;-5.0027,3.7619,0;-5.5104,2.8944,0;-2.5,2.8944,0;2,3.7604,0;.866,5.2604,0;-.866,5.2604,0;-4.9976,.2948,0;-4.9976,5.4939,0;-7.0104,2.0283,0;1,3.7604,0;-1,3.7604,0;0,3.7604,0;0,4.7604,0;-2,2.0283,0;-5.5001,1.1594,0;-5.5001,4.6294,0;-6.5104,2.8944,0;-2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7469,1.5942,0;-3.7469,4.1945,0;2,4.2604,0;2,3.2604,0;2.5,3.7604,0;.616,5.6934,0;1.116,4.8274,0;1.299,5.5104,0;-.616,5.6934,0;-1.116,4.8274,0;-1.299,5.5104,0;-4.5653,.5461,0;-5.4299,.0436,0;-4.7463,-.1374,0;-4.5653,5.2426,0;-5.4299,5.7452,0;-4.7463,5.9262,0;-7.4434,2.2783,0;-6.5774,1.7783,0;-7.2604,1.5953,0;1,3.2604,0;1,4.2604,0;-1,3.2604,0;-1,4.2604,0;
Duplicates	DB09089_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p0.sdf