CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08031 (7555)

Formula C₂₇H₃₀N₂O₄

MW 446.55

InChIKey LNQWELVSNCYKDU-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 5.7323

PSA 80.56

MR 129.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.89979

PM7_Total_Energy_ev -5275.3057

PM7_Electronic_Energy_ev -49068.88011

PM7_Dipole_Debye 5.27218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 445.72

PM7_COSMO_Volue_cubic_ang 536.5

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 2.660499738630423

OPENEYE_Name 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-propanoic acid

SMILES c1ccc2c(c1)-c3c(c4ccc(cc4n3CCO2)C(=O)NC(C(=O)O)(C)C)C5CCCCC5

Canonical_SMILES OC(=O)C(NC(=O)c1ccc2c(c1)n1CCOc3c(c1c2C1CCCCC1)cccc3)(C)C

InChI 1/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)/f/h28,31H

InChI_3D 1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)

AuxInfo 1/1/N:25,26,17,18,19,1,2,20,21,4,6,5,3,22,23,7,24,10,8,9,12,13,11,14,15,16,27,29,28,30,31,33,32/E:(1,2)(4,5)(8,9)(31,32)/F:25,26,17,18,19,1,2,20,21,4,6,5,3,22,23,7,24,10,8,9,12,13,11,14,15,16,27,29,28,30,33,31,32/E:(1,2)(4,5)(8,9)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s5d7;s8;s7d8;d6s9;s9d11;s10;;;s17;s17;s18;s19;;s22;s11s20s21;;;s16s25s26;s12s14s22;s15s27;d15;d16;s13s23;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s29;s33;/rC:1.6923,4.0893,0;2.0184,5.0346,0;-2.739,2.4878,0;.7106,3.899,0;-3.7296,2.625,0;1.3627,5.7897,0;-3.4919,4.3407,0;-2.1249,3.277,0;.0549,4.654,0;-4.106,3.5515,0;-1.1275,3.3488,0;-2.5014,4.2035,0;.381,5.5994,0;-.8875,4.3195,0;-5.8395,3.7916,0;-8.4347,3.2769,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.853,5.841,0;-1.149,6.5512,0;0,2.0104,0;-7.3069,4.1302,0;-7.5813,2.1491,0;-7.4441,3.1396,0;-1.7366,4.8478,0;-6.4536,3.0024,0;-6.2159,4.7181,0;-8.8111,4.2033,0;-.1548,6.4437,0;-9.0488,2.4876,0;2.0201,3.7117,0;2.5092,5.1297,0;-2.5508,2.0246,0;.5475,3.4263,0;-4.0366,2.2304,0;1.5257,6.2623,0;-3.6801,4.8039,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3242,5.6737,0;-2.1209,6.2632,0;-1.5736,6.8154,0;-.986,7.0239,0;.3221,2.3928,0;-7.8022,4.1988,0;-6.8116,4.0616,0;-7.2383,4.6255,0;-7.0861,2.0805,0;-8.0766,2.2177,0;-7.65,1.6538,0;-6.2654,2.5392,0;-9.544,2.5563,0;

Duplicates DB08031

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08031.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08031.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08031.sdf

Formula	C₂₇H₃₀N₂O₄
MW	446.55
InChIKey	LNQWELVSNCYKDU-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	5.7323
PSA	80.56
MR	129.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.89979
PM7_Total_Energy_ev	-5275.3057
PM7_Electronic_Energy_ev	-49068.88011
PM7_Dipole_Debye	5.27218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	445.72
PM7_COSMO_Volue_cubic_ang	536.5
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	2.660499738630423
OPENEYE_Name	2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-propanoic acid
SMILES	c1ccc2c(c1)-c3c(c4ccc(cc4n3CCO2)C(=O)NC(C(=O)O)(C)C)C5CCCCC5
Canonical_SMILES	OC(=O)C(NC(=O)c1ccc2c(c1)n1CCOc3c(c1c2C1CCCCC1)cccc3)(C)C
InChI	1/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)/f/h28,31H
InChI_3D	1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)
AuxInfo	1/1/N:25,26,17,18,19,1,2,20,21,4,6,5,3,22,23,7,24,10,8,9,12,13,11,14,15,16,27,29,28,30,31,33,32/E:(1,2)(4,5)(8,9)(31,32)/F:25,26,17,18,19,1,2,20,21,4,6,5,3,22,23,7,24,10,8,9,12,13,11,14,15,16,27,29,28,30,33,31,32/E:(1,2)(4,5)(8,9)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s5d7;s8;s7d8;d6s9;s9d11;s10;;;s17;s17;s18;s19;;s22;s11s20s21;;;s16s25s26;s12s14s22;s15s27;d15;d16;s13s23;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s29;s33;/rC:1.6923,4.0893,0;2.0184,5.0346,0;-2.739,2.4878,0;.7106,3.899,0;-3.7296,2.625,0;1.3627,5.7897,0;-3.4919,4.3407,0;-2.1249,3.277,0;.0549,4.654,0;-4.106,3.5515,0;-1.1275,3.3488,0;-2.5014,4.2035,0;.381,5.5994,0;-.8875,4.3195,0;-5.8395,3.7916,0;-8.4347,3.2769,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.853,5.841,0;-1.149,6.5512,0;0,2.0104,0;-7.3069,4.1302,0;-7.5813,2.1491,0;-7.4441,3.1396,0;-1.7366,4.8478,0;-6.4536,3.0024,0;-6.2159,4.7181,0;-8.8111,4.2033,0;-.1548,6.4437,0;-9.0488,2.4876,0;2.0201,3.7117,0;2.5092,5.1297,0;-2.5508,2.0246,0;.5475,3.4263,0;-4.0366,2.2304,0;1.5257,6.2623,0;-3.6801,4.8039,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3242,5.6737,0;-2.1209,6.2632,0;-1.5736,6.8154,0;-.986,7.0239,0;.3221,2.3928,0;-7.8022,4.1988,0;-6.8116,4.0616,0;-7.2383,4.6255,0;-7.0861,2.0805,0;-8.0766,2.2177,0;-7.65,1.6538,0;-6.2654,2.5392,0;-9.544,2.5563,0;
Duplicates	DB08031
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08031.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08031.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08031.sdf