CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14813_p0 (12040)

Formula C₂₉H₄₀FN₅O₂

MW 509.67

InChIKey QETUKYDWZIRTEI-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 4.5734

PSA 70.47

MR 150.226

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.96941

PM7_Total_Energy_ev -6090.02602

PM7_Electronic_Energy_ev -61818.13072

PM7_Dipole_Debye 7.21652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 505.9

PM7_COSMO_Volue_cubic_ang 645.95

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 2.6017384526558893

OPENEYE_Name ~{N}-[(1~{S})-1-(3-fluorophenyl)-3-[(1~{S},5~{R})-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide

SMILES c1cc(cc(c1)F)C(CCN2C3CCC2CC(C3)n4c5c(nc4C)CN(CC5)C(=O)C(C)C)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](c1cccc(c1)F)CCN1[C@@H]2CC[C@H]1C[C@H](C2)n1c(C)nc2c1CCN(C2)C(=O)C(C)C

InChI 1/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/f/h32H

InChI_3D 1S/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/t23-,24+,25+,26-/m0/s1

AuxInfo 1/1/N:24,25,22,23,1,2,3,14,15,26,13,18,27,4,16,17,12,29,9,11,5,6,20,21,19,28,7,8,10,37,30,34,32,33,31,36,35/E:(1,2)(8,9)(15,16)(23,24)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;;s7;s8;;s14;;;s13;s16s17;s14s16;s15s17;s9;s11;;;;s26;s5s26;s10s24s25;s7d9;s8s9s19;s10s12s18;s20s21s27;s11s28;d10;d11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s34;/rC:-4.5223,4.1083,0;-3.9794,4.9482,0;-4.0614,3.215,0;-2.5195,4.0104,0;-2.9804,4.9038,0;-3.0577,3.1615,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-1.5143,-1.8829,0;-1.9574,8.1078,0;.868,-1.5037,0;.868,.5079,0;2.9914,4.9678,0;3.9873,4.8778,0;1.6395,2.3519,0;2.4964,2.4395,0;;3.0029,1.262,0;1.5634,3.7936,0;2.7299,3.7969,0;4.2858,-.5035,0;-1.4182,8.95,0;-2.5129,-2.8843,0;-1.5115,-3.8829,0;-1.1946,5.8384,0;-.3524,5.2992,0;-2.0368,6.3776,0;-1.5129,-2.8829,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;.4897,4.76,0;-1.4976,7.2198,0;-2.381,-1.3841,0;-2.9563,8.1537,0;-2.5992,2.2728,0;-5.0217,4.1327,0;-4.2087,5.3925,0;-4.3329,2.7951,0;-2.02,3.9883,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;3.1648,5.4367,0;2.584,5.2577,0;4.3989,4.5939,0;4.1574,5.348,0;1.1485,2.4462,0;1.4302,1.8979,0;2.9727,2.2871,0;2.9239,2.6989,0;-.4922,-.0878,0;-.1728,.4692,0;3.5023,1.285,0;1.1122,3.5782,0;3.1649,3.5504,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7858,-.5035,0;-1.8393,9.2196,0;-.9971,8.6804,0;-1.1486,9.3711,0;-2.5136,-2.3843,0;-3.0129,-2.885,0;-2.5122,-3.3843,0;-2.0115,-3.8836,0;-1.0115,-3.8822,0;-1.5108,-4.3829,0;-.925,6.2595,0;-1.4642,5.4173,0;-.622,4.8781,0;-.0829,5.7203,0;-2.4579,6.6472,0;-1.0129,-2.8822,0;-.9982,7.1968,0;

Duplicates DB14813_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14813_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14813_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14813_p0.sdf

Formula	C₂₉H₄₀FN₅O₂
MW	509.67
InChIKey	QETUKYDWZIRTEI-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	4.5734
PSA	70.47
MR	150.226
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.96941
PM7_Total_Energy_ev	-6090.02602
PM7_Electronic_Energy_ev	-61818.13072
PM7_Dipole_Debye	7.21652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	505.9
PM7_COSMO_Volue_cubic_ang	645.95
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	2.6017384526558893
OPENEYE_Name	~{N}-[(1~{S})-1-(3-fluorophenyl)-3-[(1~{S},5~{R})-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
SMILES	c1cc(cc(c1)F)C(CCN2C3CCC2CC(C3)n4c5c(nc4C)CN(CC5)C(=O)C(C)C)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](c1cccc(c1)F)CCN1[C@@H]2CC[C@H]1C[C@H](C2)n1c(C)nc2c1CCN(C2)C(=O)C(C)C
InChI	1/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/f/h32H
InChI_3D	1S/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/t23-,24+,25+,26-/m0/s1
AuxInfo	1/1/N:24,25,22,23,1,2,3,14,15,26,13,18,27,4,16,17,12,29,9,11,5,6,20,21,19,28,7,8,10,37,30,34,32,33,31,36,35/E:(1,2)(8,9)(15,16)(23,24)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;;s7;s8;;s14;;;s13;s16s17;s14s16;s15s17;s9;s11;;;;s26;s5s26;s10s24s25;s7d9;s8s9s19;s10s12s18;s20s21s27;s11s28;d10;d11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s34;/rC:-4.5223,4.1083,0;-3.9794,4.9482,0;-4.0614,3.215,0;-2.5195,4.0104,0;-2.9804,4.9038,0;-3.0577,3.1615,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-1.5143,-1.8829,0;-1.9574,8.1078,0;.868,-1.5037,0;.868,.5079,0;2.9914,4.9678,0;3.9873,4.8778,0;1.6395,2.3519,0;2.4964,2.4395,0;;3.0029,1.262,0;1.5634,3.7936,0;2.7299,3.7969,0;4.2858,-.5035,0;-1.4182,8.95,0;-2.5129,-2.8843,0;-1.5115,-3.8829,0;-1.1946,5.8384,0;-.3524,5.2992,0;-2.0368,6.3776,0;-1.5129,-2.8829,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;.4897,4.76,0;-1.4976,7.2198,0;-2.381,-1.3841,0;-2.9563,8.1537,0;-2.5992,2.2728,0;-5.0217,4.1327,0;-4.2087,5.3925,0;-4.3329,2.7951,0;-2.02,3.9883,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;3.1648,5.4367,0;2.584,5.2577,0;4.3989,4.5939,0;4.1574,5.348,0;1.1485,2.4462,0;1.4302,1.8979,0;2.9727,2.2871,0;2.9239,2.6989,0;-.4922,-.0878,0;-.1728,.4692,0;3.5023,1.285,0;1.1122,3.5782,0;3.1649,3.5504,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7858,-.5035,0;-1.8393,9.2196,0;-.9971,8.6804,0;-1.1486,9.3711,0;-2.5136,-2.3843,0;-3.0129,-2.885,0;-2.5122,-3.3843,0;-2.0115,-3.8836,0;-1.0115,-3.8822,0;-1.5108,-4.3829,0;-.925,6.2595,0;-1.4642,5.4173,0;-.622,4.8781,0;-.0829,5.7203,0;-2.4579,6.6472,0;-1.0129,-2.8822,0;-.9982,7.1968,0;
Duplicates	DB14813_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14813_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14813_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14813_p0.sdf