CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17037_p7 (13287)

Formula C₃₀H₃₉FN₃O₂

MW 492.66

InChIKey VHHVPDKNKPNKHY-FQRBVTEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.32

logP 4.6174

PSA 59.42

MR 143.824

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.28991

PM7_Total_Energy_ev -5819.7146

PM7_Electronic_Energy_ev -62618.09256

PM7_Dipole_Debye 13.67402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.576

PM7_LUMO_Energy_ev -3.092

PM7_COSMO_Area_square_ang 459.28

PM7_COSMO_Volue_cubic_ang 634.8

PM7_Electron_Affinity_ev 3.092

PM7_Ionization_Energy_ev 11.576

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -7.334

PM7_Electronigativity_ev 7.334

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 6.339881659594531

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

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

Canonical_SMILES C[N@H+](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)/p+1/fC30H39FN3O2/h32,34H/q+1

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)/p+1/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:;0,1.0058,0;4.3334,-8.9015,0;.868,-.4979,0;.868,1.5137,0;3.6831,-9.6685,0;2.3524,-8.5536,0;3.9834,-7.9589,0;2.9931,-7.7836,0;1.736,-.0013,0;1.736,1.0058,0;2.6926,-9.4945,0;3.2858,.5022,0;6.3507,-5.0026,0;2.6517,-6.8437,0;3.2959,-6.0725,0;7.3354,-3.8264,0;8.2019,-4.3254,0;4.6322,-7.1942,0;7.3354,-4.8283,0;4.2862,-6.2477,0;6.5209,-7.8979,0;6.3932,-9.3063,0;3.286,-2.4978,0;4.2858,.5023,0;4.2861,-4.4977,0;4.2859,-.4977,0;4.286,-3.4977,0;4.2859,-1.4977,0;5.7528,-8.5383,0;2.6938,-.3126,0;2.6938,1.3168,0;4.286,-2.4977,0;5.7073,-4.2371,0;6.0094,-5.9426,0;2.0492,-10.2601,0;-.4327,-.2506,0;-.4337,1.2545,0;4.8259,-8.988,0;.8677,-.9979,0;.868,2.0137,0;3.8531,-10.1387,0;1.86,-8.4673,0;2.3298,-6.4611,0;2.2187,-7.0938,0;3.4667,-5.6026,0;2.8626,-5.823,0;7.506,-3.3564,0;6.8429,-3.7397,0;8.524,-4.7079,0;8.5228,-3.9419,0;5.0654,-6.9445,0;7.5071,-5.2979,0;6.8411,-8.2819,0;6.9049,-7.5777,0;6.2007,-7.5139,0;6.0092,-9.6265,0;6.7772,-8.9861,0;6.7134,-9.6904,0;3.2859,-1.9978,0;3.286,-2.9978,0;2.786,-2.4978,0;4.7858,.5023,0;4.2858,1.0023,0;4.7861,-4.4977,0;3.7861,-4.4978,0;3.7859,-.4978,0;4.7859,-.4977,0;3.786,-3.4978,0;4.786,-3.4977,0;3.7859,-1.4978,0;4.7859,-1.4977,0;5.3688,-8.8585,0;2.8483,1.7923,0;4.786,-2.4977,0;

Duplicates DB17037_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p7.sdf

Formula	C₃₀H₃₉FN₃O₂
MW	492.66
InChIKey	VHHVPDKNKPNKHY-FQRBVTEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.32
logP	4.6174
PSA	59.42
MR	143.824
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.28991
PM7_Total_Energy_ev	-5819.7146
PM7_Electronic_Energy_ev	-62618.09256
PM7_Dipole_Debye	13.67402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.576
PM7_LUMO_Energy_ev	-3.092
PM7_COSMO_Area_square_ang	459.28
PM7_COSMO_Volue_cubic_ang	634.8
PM7_Electron_Affinity_ev	3.092
PM7_Ionization_Energy_ev	11.576
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-7.334
PM7_Electronigativity_ev	7.334
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	6.339881659594531
OPENEYE_Name	(~{S})-3-(1~{H}-benzimidazol-2-yl)propyl-[2-[(1~{S},2~{S})-2-(cyclopropanecarbonyloxy)-6-fluoro-1-isopropyl-tetralin-2-yl]ethyl]-methyl-ammonium
SMILES	c1ccc2c(c1)nc([nH]2)CCC[NH+](C)CCC3(CCc4cc(ccc4C3C(C)C)F)OC(=O)C5CC5
Canonical_SMILES	C[N@H+](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)/p+1/fC30H39FN3O2/h32,34H/q+1
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)/p+1/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:;0,1.0058,0;4.3334,-8.9015,0;.868,-.4979,0;.868,1.5137,0;3.6831,-9.6685,0;2.3524,-8.5536,0;3.9834,-7.9589,0;2.9931,-7.7836,0;1.736,-.0013,0;1.736,1.0058,0;2.6926,-9.4945,0;3.2858,.5022,0;6.3507,-5.0026,0;2.6517,-6.8437,0;3.2959,-6.0725,0;7.3354,-3.8264,0;8.2019,-4.3254,0;4.6322,-7.1942,0;7.3354,-4.8283,0;4.2862,-6.2477,0;6.5209,-7.8979,0;6.3932,-9.3063,0;3.286,-2.4978,0;4.2858,.5023,0;4.2861,-4.4977,0;4.2859,-.4977,0;4.286,-3.4977,0;4.2859,-1.4977,0;5.7528,-8.5383,0;2.6938,-.3126,0;2.6938,1.3168,0;4.286,-2.4977,0;5.7073,-4.2371,0;6.0094,-5.9426,0;2.0492,-10.2601,0;-.4327,-.2506,0;-.4337,1.2545,0;4.8259,-8.988,0;.8677,-.9979,0;.868,2.0137,0;3.8531,-10.1387,0;1.86,-8.4673,0;2.3298,-6.4611,0;2.2187,-7.0938,0;3.4667,-5.6026,0;2.8626,-5.823,0;7.506,-3.3564,0;6.8429,-3.7397,0;8.524,-4.7079,0;8.5228,-3.9419,0;5.0654,-6.9445,0;7.5071,-5.2979,0;6.8411,-8.2819,0;6.9049,-7.5777,0;6.2007,-7.5139,0;6.0092,-9.6265,0;6.7772,-8.9861,0;6.7134,-9.6904,0;3.2859,-1.9978,0;3.286,-2.9978,0;2.786,-2.4978,0;4.7858,.5023,0;4.2858,1.0023,0;4.7861,-4.4977,0;3.7861,-4.4978,0;3.7859,-.4978,0;4.7859,-.4977,0;3.786,-3.4978,0;4.786,-3.4977,0;3.7859,-1.4978,0;4.7859,-1.4977,0;5.3688,-8.8585,0;2.8483,1.7923,0;4.786,-2.4977,0;
Duplicates	DB17037_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17037_p7.sdf