CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16266 (12961)

Formula C₃₂H₂₉NO₅

MW 507.58

InChIKey GHBCIXGRCZIPNQ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.24

logP 5.3821

PSA 76.07

MR 148.716

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.18119

PM7_Total_Energy_ev -5983.26095

PM7_Electronic_Energy_ev -58428.27886

PM7_Dipole_Debye 3.14083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 504.79

PM7_COSMO_Volue_cubic_ang 614.1

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 2.560180790960452

OPENEYE_Name (3~{S})-5-benzyloxy-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid

SMILES c1ccc(cc1)COc2c3c(ccc2OC)CN(C(C3)C(=O)O)C(=O)C(c4ccccc4)c5ccccc5

Canonical_SMILES COc1ccc2c(c1OCc1ccccc1)C[C@H](N(C2)C(=O)C(c1ccccc1)c1ccccc1)C(=O)O

InChI 1/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/f/h35H

InChI_3D 1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1

AuxInfo 1/1/N:30,1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,10,17,27,28,31,20,21,22,18,19,29,23,32,24,26,25,33,35,34,36,37,38/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(23,24)(35,36)/F:30,1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,10,17,27,28,31,20,21,22,18,19,29,23,32,24,26,25,33,35,36,34,37,38/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(23,24)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;s10;d18;d11s12;d13s14;d15s16;s17;s19d23;;;s19;s18;s25s27;;s20;s21s22s26;s26s28s29;d25;d26;s25;s23s30;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s36;/rC:-2.5992,-3.5082,0;4.3789,6.2571,0;8.1192,2.4767,0;-1.7341,-4.0098,0;-2.6032,-2.5082,0;3.5087,5.7642,0;5.2437,5.755,0;7.6263,3.3468,0;7.617,1.6119,0;.8707,1.5185,0;-.8641,-3.5063,0;-1.7332,-2.0047,0;3.5034,4.7591,0;5.2383,4.7498,0;6.6211,3.3522,0;6.6119,1.6172,0;0,1.0089,0;1.7414,1.0089,0;1.7371,0,0;-.8592,-2.5012,0;4.3681,4.2467,0;6.1088,2.4874,0;;.8707,-.4993,0;4.0691,-1.6554,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-1.732,-.0025,0;.0063,-2.0002,0;4.3588,2.4968,0;3.4848,1.0014,0;5.0528,-1.835,0;5.2168,.9922,0;3.4216,-2.4175,0;-.8653,-.5013,0;.8718,-1.4993,0;-3.0319,-3.7587,0;4.3815,6.7571,0;8.6192,2.474,0;-1.7342,-4.5098,0;-3.0368,-2.2593,0;3.0774,6.0172,0;5.6777,6.0033,0;7.8792,3.7782,0;7.8654,1.1779,0;.8707,2.0185,0;-.4315,-3.7571,0;-1.7352,-1.5047,0;3.0683,4.5127,0;5.6708,4.4988,0;6.3747,3.7873,0;6.3608,1.1848,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;.2567,-2.433,0;-.2442,-1.5675,0;3.8588,2.4994,0;3.5898,-2.8884,0;

Duplicates DB16266

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16266.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16266.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16266.sdf

Formula	C₃₂H₂₉NO₅
MW	507.58
InChIKey	GHBCIXGRCZIPNQ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.24
logP	5.3821
PSA	76.07
MR	148.716
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.18119
PM7_Total_Energy_ev	-5983.26095
PM7_Electronic_Energy_ev	-58428.27886
PM7_Dipole_Debye	3.14083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	504.79
PM7_COSMO_Volue_cubic_ang	614.1
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	2.560180790960452
OPENEYE_Name	(3~{S})-5-benzyloxy-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid
SMILES	c1ccc(cc1)COc2c3c(ccc2OC)CN(C(C3)C(=O)O)C(=O)C(c4ccccc4)c5ccccc5
Canonical_SMILES	COc1ccc2c(c1OCc1ccccc1)C[C@H](N(C2)C(=O)C(c1ccccc1)c1ccccc1)C(=O)O
InChI	1/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/f/h35H
InChI_3D	1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
AuxInfo	1/1/N:30,1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,10,17,27,28,31,20,21,22,18,19,29,23,32,24,26,25,33,35,34,36,37,38/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(23,24)(35,36)/F:30,1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,10,17,27,28,31,20,21,22,18,19,29,23,32,24,26,25,33,35,36,34,37,38/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(23,24)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;s10;d18;d11s12;d13s14;d15s16;s17;s19d23;;;s19;s18;s25s27;;s20;s21s22s26;s26s28s29;d25;d26;s25;s23s30;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s36;/rC:-2.5992,-3.5082,0;4.3789,6.2571,0;8.1192,2.4767,0;-1.7341,-4.0098,0;-2.6032,-2.5082,0;3.5087,5.7642,0;5.2437,5.755,0;7.6263,3.3468,0;7.617,1.6119,0;.8707,1.5185,0;-.8641,-3.5063,0;-1.7332,-2.0047,0;3.5034,4.7591,0;5.2383,4.7498,0;6.6211,3.3522,0;6.6119,1.6172,0;0,1.0089,0;1.7414,1.0089,0;1.7371,0,0;-.8592,-2.5012,0;4.3681,4.2467,0;6.1088,2.4874,0;;.8707,-.4993,0;4.0691,-1.6554,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-1.732,-.0025,0;.0063,-2.0002,0;4.3588,2.4968,0;3.4848,1.0014,0;5.0528,-1.835,0;5.2168,.9922,0;3.4216,-2.4175,0;-.8653,-.5013,0;.8718,-1.4993,0;-3.0319,-3.7587,0;4.3815,6.7571,0;8.6192,2.474,0;-1.7342,-4.5098,0;-3.0368,-2.2593,0;3.0774,6.0172,0;5.6777,6.0033,0;7.8792,3.7782,0;7.8654,1.1779,0;.8707,2.0185,0;-.4315,-3.7571,0;-1.7352,-1.5047,0;3.0683,4.5127,0;5.6708,4.4988,0;6.3747,3.7873,0;6.3608,1.1848,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;.2567,-2.433,0;-.2442,-1.5675,0;3.8588,2.4994,0;3.5898,-2.8884,0;
Duplicates	DB16266
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16266.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16266.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16266.sdf