CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17037_p0 (13286)

Formula C₃₀H₃₈FN₃O₂

MW 491.65

InChIKey VHHVPDKNKPNKHY-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.32

logP 6.0345

PSA 58.22

MR 142.567

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.93688

PM7_Total_Energy_ev -5812.05123

PM7_Electronic_Energy_ev -60989.23315

PM7_Dipole_Debye 7.1649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 470.69

PM7_COSMO_Volue_cubic_ang 624.7

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.2795720995772664

OPENEYE_Name [(1~{S},2~{S})-2-[2-[3-(1~{H}-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] cyclopropanecarboxylate

SMILES c1ccc2c(c1)nc([nH]2)CCCN(C)CCC3(CCc4cc(ccc4C3C(C)C)F)OC(=O)C5CC5

Canonical_SMILES CN(CC[C@]1(CCc2c([C@@H]1C(C)C)ccc(c2)F)OC(=O)C1CC1)CCCc1nc2c([nH]1)cccc2

InChI 1/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1

AuxInfo 1/1/N:22,23,24,1,2,27,4,5,25,17,18,6,3,15,16,26,29,28,7,30,20,9,12,8,10,11,13,19,14,21,36,31,32,33,34,35/E:(1,2)(4,5)(7,8)(10,11)(25,26)(32,33)/F:22,23,24,2,1,27,5,4,25,17,18,6,3,15,16,26,29,28,7,30,20,9,12,8,11,10,13,19,14,21,36,32,31,33,34,35/E:(1,2)(10,11)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;s7d8;d4;d5s10;s6d7;;;s9;s15;;s17;s8;s14s17s18;s16s19;;;;s13;s21;s25;s26;s27;s19s22s23;s10d13;s11s13;s24s28s29;d14;s14s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;/rC:;0,1.0058,0;10.5288,-5.0197,0;.868,-.4979,0;.868,1.5137,0;10.3491,-6.009,0;8.6392,-5.7088,0;9.7543,-4.3783,0;8.8091,-4.7217,0;1.736,-.0013,0;1.736,1.0058,0;9.4043,-6.3536,0;3.2858,.5022,0;10.3264,-.6345,0;8.0434,-4.0784,0;8.2157,-3.0884,0;10.591,.8765,0;11.591,.8776,0;9.9338,-3.3917,0;11.0919,.0088,0;9.161,-2.7451,0;11.9214,-3.0568,0;12.515,-4.3404,0;7.7857,1.3685,0;4.2858,.5023,0;8.2859,-1.2296,0;5.2858,.5023,0;7.7858,-.3636,0;6.2858,.5024,0;11.5764,-3.9954,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2858,.5024,0;9.3864,-.2932,0;10.5007,-1.6192,0;9.2299,-7.3383,0;-.4327,-.2506,0;-.4337,1.2545,0;10.9985,-4.8484,0;.8677,-.9979,0;.868,2.0137,0;10.7314,-6.3313,0;8.1696,-5.8803,0;7.5733,-3.908,0;7.7935,-4.5115,0;8.1287,-2.5961,0;7.7157,-3.0891,0;10.5038,1.3688,0;10.1212,.7053,0;12.0611,.7074,0;11.6771,1.3701,0;10.1842,-2.9589,0;11.4754,-.312,0;12.3907,-3.2293,0;11.4521,-2.8843,0;12.0939,-2.5875,0;12.3425,-4.8097,0;12.6875,-3.8711,0;12.9843,-4.5129,0;7.3527,1.6185,0;8.2188,1.1185,0;8.0357,1.8015,0;4.2858,1.0023,0;4.2858,.0023,0;8.7189,-.9795,0;7.8529,-1.4796,0;5.2858,1.0023,0;5.2858,.0023,0;8.2188,-.1135,0;7.3529,-.6136,0;6.2858,1.0024,0;6.2858,.0024,0;11.4039,-4.4647,0;2.8483,1.7923,0;

Duplicates DB17037_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p0.sdf

Formula	C₃₀H₃₈FN₃O₂
MW	491.65
InChIKey	VHHVPDKNKPNKHY-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.32
logP	6.0345
PSA	58.22
MR	142.567
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.93688
PM7_Total_Energy_ev	-5812.05123
PM7_Electronic_Energy_ev	-60989.23315
PM7_Dipole_Debye	7.1649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	470.69
PM7_COSMO_Volue_cubic_ang	624.7
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.2795720995772664
OPENEYE_Name	[(1~{S},2~{S})-2-[2-[3-(1~{H}-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] cyclopropanecarboxylate
SMILES	c1ccc2c(c1)nc([nH]2)CCCN(C)CCC3(CCc4cc(ccc4C3C(C)C)F)OC(=O)C5CC5
Canonical_SMILES	CN(CC[C@]1(CCc2c([C@@H]1C(C)C)ccc(c2)F)OC(=O)C1CC1)CCCc1nc2c([nH]1)cccc2
InChI	1/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1
AuxInfo	1/1/N:22,23,24,1,2,27,4,5,25,17,18,6,3,15,16,26,29,28,7,30,20,9,12,8,10,11,13,19,14,21,36,31,32,33,34,35/E:(1,2)(4,5)(7,8)(10,11)(25,26)(32,33)/F:22,23,24,2,1,27,5,4,25,17,18,6,3,15,16,26,29,28,7,30,20,9,12,8,11,10,13,19,14,21,36,32,31,33,34,35/E:(1,2)(10,11)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;s7d8;d4;d5s10;s6d7;;;s9;s15;;s17;s8;s14s17s18;s16s19;;;;s13;s21;s25;s26;s27;s19s22s23;s10d13;s11s13;s24s28s29;d14;s14s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;/rC:;0,1.0058,0;10.5288,-5.0197,0;.868,-.4979,0;.868,1.5137,0;10.3491,-6.009,0;8.6392,-5.7088,0;9.7543,-4.3783,0;8.8091,-4.7217,0;1.736,-.0013,0;1.736,1.0058,0;9.4043,-6.3536,0;3.2858,.5022,0;10.3264,-.6345,0;8.0434,-4.0784,0;8.2157,-3.0884,0;10.591,.8765,0;11.591,.8776,0;9.9338,-3.3917,0;11.0919,.0088,0;9.161,-2.7451,0;11.9214,-3.0568,0;12.515,-4.3404,0;7.7857,1.3685,0;4.2858,.5023,0;8.2859,-1.2296,0;5.2858,.5023,0;7.7858,-.3636,0;6.2858,.5024,0;11.5764,-3.9954,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2858,.5024,0;9.3864,-.2932,0;10.5007,-1.6192,0;9.2299,-7.3383,0;-.4327,-.2506,0;-.4337,1.2545,0;10.9985,-4.8484,0;.8677,-.9979,0;.868,2.0137,0;10.7314,-6.3313,0;8.1696,-5.8803,0;7.5733,-3.908,0;7.7935,-4.5115,0;8.1287,-2.5961,0;7.7157,-3.0891,0;10.5038,1.3688,0;10.1212,.7053,0;12.0611,.7074,0;11.6771,1.3701,0;10.1842,-2.9589,0;11.4754,-.312,0;12.3907,-3.2293,0;11.4521,-2.8843,0;12.0939,-2.5875,0;12.3425,-4.8097,0;12.6875,-3.8711,0;12.9843,-4.5129,0;7.3527,1.6185,0;8.2188,1.1185,0;8.0357,1.8015,0;4.2858,1.0023,0;4.2858,.0023,0;8.7189,-.9795,0;7.8529,-1.4796,0;5.2858,1.0023,0;5.2858,.0023,0;8.2188,-.1135,0;7.3529,-.6136,0;6.2858,1.0024,0;6.2858,.0024,0;11.4039,-4.4647,0;2.8483,1.7923,0;
Duplicates	DB17037_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p0.sdf