CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12005_p7 (9737)

Formula C₂₇H₄₃F₂N₅O

MW 491.67

InChIKey VFCRKLWBYMDAED-XGFKVTSONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 2.807

PSA 80.14

MR 140.096

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.19824

PM7_Total_Energy_ev -6041.12817

PM7_Electronic_Energy_ev -56002.8994

PM7_Dipole_Debye 23.17527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.724

PM7_LUMO_Energy_ev -5.656

PM7_COSMO_Area_square_ang 543.16

PM7_COSMO_Volue_cubic_ang 636.81

PM7_Electron_Affinity_ev 5.656

PM7_Ionization_Energy_ev 13.724

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -9.69

PM7_Electronigativity_ev 9.69

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 11.638088745661873

OPENEYE_Name [(2~{S})-6,8-difluorotetralin-2-yl]-[(1~{S})-1-[[1-[2-(2,2-dimethylpropylammonio)-1,1-dimethyl-ethyl]imidazol-4-yl]carbamoyl]butyl]ammonium

SMILES c1c2c(c(cc1F)F)CC(CC2)[NH2+]C(C(=O)Nc3cn(cn3)C(C)(C)C[NH2+]CC(C)(C)C)CCC

Canonical_SMILES CCC[C@@H](C(=O)Nc1ncn(c1)C(C[NH2+]CC(C)(C)C)(C)C)[NH2+][C@H]1CCc2c(C1)c(F)cc(c2)F

InChI 1/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/p+2/fC27H43F2N5O/h30,32-33H/q+2

InChI_3D 1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/p+2/t20-,23-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,21,22,11,13,1,2,12,3,23,24,4,5,7,14,6,8,25,9,10,26,27,34,35,32,28,31,30,29,33/E:(2,3,4)(5,6)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s1d2;s2d6;d3;;s5;s6;s11;s12s13;;;;;;;s15;s21;;;s10s22;s16s17s18s23;s19s20s24;d4s9;s3s4s27;s9s10;s14s25;s23s24;d10;s7;s8;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s31;s32;s31;s32;/rC:-5.6907,-2.0677,0;-5.5719,-3.7996,0;;1.6196,0,0;-4.6917,-1.9957,0;-4.1315,-2.831,0;-6.1332,-2.9651,0;-4.5684,-3.7367,0;.3065,-.9519,0;.1232,-2.6742,0;-4.2509,-1.098,0;-3.1307,-2.7685,0;-3.2485,-1.0278,0;-2.6883,-1.8631,0;1.959,-5.249,0;-4.1955,2.3331,0;-3.197,3.3346,0;-3.1939,1.3346,0;.803,3.3407,0;1.8045,2.3422,0;1.1508,-4.6602,0;.3425,-4.0713,0;-2.1955,2.3361,0;-.1955,2.3392,0;-.4657,-3.4825,0;-3.1955,2.3346,0;.8045,2.3407,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;-1.2739,-2.8936,0;-1.1955,2.3376,0;1.1175,-2.7801,0;-7.1309,-3.032,0;-4.0103,-4.5665,0;-5.9699,-1.6528,0;-5.7931,-4.2481,0;-.4756,.1543,0;2.0953,.1539,0;-4.1982,-.6008,0;-4.7313,-.9594,0;-3.1855,-3.2655,0;-2.6504,-2.9077,0;-2.7914,-.8253,0;-3.369,-.5426,0;-2.328,-1.5165,0;1.6646,-5.6531,0;2.2534,-4.8449,0;2.3631,-5.5435,0;-4.1962,2.8331,0;-4.1947,1.8331,0;-4.6955,2.3323,0;-3.697,3.3338,0;-2.697,3.3353,0;-3.1978,3.8346,0;-2.6939,1.3353,0;-3.6939,1.3338,0;-3.1932,.8346,0;.303,3.3399,0;1.303,3.3415,0;.8022,3.8407,0;1.8038,2.8422,0;1.8053,1.8422,0;2.3045,2.343,0;.8564,-5.0643,0;1.4452,-4.2561,0;.0481,-4.4754,0;.637,-3.6672,0;-2.1962,2.8361,0;-2.1947,1.8361,0;-.1947,1.8392,0;-.1962,2.8392,0;-.7601,-3.8866,0;-.7795,-1.7072,0;-.9795,-2.4895,0;-1.1962,2.8376,0;-1.5684,-3.2977,0;-1.1947,1.8376,0;

Duplicates DB12005_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p7.sdf

Formula	C₂₇H₄₃F₂N₅O
MW	491.67
InChIKey	VFCRKLWBYMDAED-XGFKVTSONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	2.807
PSA	80.14
MR	140.096
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.19824
PM7_Total_Energy_ev	-6041.12817
PM7_Electronic_Energy_ev	-56002.8994
PM7_Dipole_Debye	23.17527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.724
PM7_LUMO_Energy_ev	-5.656
PM7_COSMO_Area_square_ang	543.16
PM7_COSMO_Volue_cubic_ang	636.81
PM7_Electron_Affinity_ev	5.656
PM7_Ionization_Energy_ev	13.724
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-9.69
PM7_Electronigativity_ev	9.69
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	11.638088745661873
OPENEYE_Name	[(2~{S})-6,8-difluorotetralin-2-yl]-[(1~{S})-1-[[1-[2-(2,2-dimethylpropylammonio)-1,1-dimethyl-ethyl]imidazol-4-yl]carbamoyl]butyl]ammonium
SMILES	c1c2c(c(cc1F)F)CC(CC2)[NH2+]C(C(=O)Nc3cn(cn3)C(C)(C)C[NH2+]CC(C)(C)C)CCC
Canonical_SMILES	CCC[C@@H](C(=O)Nc1ncn(c1)C(C[NH2+]CC(C)(C)C)(C)C)[NH2+][C@H]1CCc2c(C1)c(F)cc(c2)F
InChI	1/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/p+2/fC27H43F2N5O/h30,32-33H/q+2
InChI_3D	1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/p+2/t20-,23-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,21,22,11,13,1,2,12,3,23,24,4,5,7,14,6,8,25,9,10,26,27,34,35,32,28,31,30,29,33/E:(2,3,4)(5,6)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s1d2;s2d6;d3;;s5;s6;s11;s12s13;;;;;;;s15;s21;;;s10s22;s16s17s18s23;s19s20s24;d4s9;s3s4s27;s9s10;s14s25;s23s24;d10;s7;s8;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s31;s32;s31;s32;/rC:-5.6907,-2.0677,0;-5.5719,-3.7996,0;;1.6196,0,0;-4.6917,-1.9957,0;-4.1315,-2.831,0;-6.1332,-2.9651,0;-4.5684,-3.7367,0;.3065,-.9519,0;.1232,-2.6742,0;-4.2509,-1.098,0;-3.1307,-2.7685,0;-3.2485,-1.0278,0;-2.6883,-1.8631,0;1.959,-5.249,0;-4.1955,2.3331,0;-3.197,3.3346,0;-3.1939,1.3346,0;.803,3.3407,0;1.8045,2.3422,0;1.1508,-4.6602,0;.3425,-4.0713,0;-2.1955,2.3361,0;-.1955,2.3392,0;-.4657,-3.4825,0;-3.1955,2.3346,0;.8045,2.3407,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;-1.2739,-2.8936,0;-1.1955,2.3376,0;1.1175,-2.7801,0;-7.1309,-3.032,0;-4.0103,-4.5665,0;-5.9699,-1.6528,0;-5.7931,-4.2481,0;-.4756,.1543,0;2.0953,.1539,0;-4.1982,-.6008,0;-4.7313,-.9594,0;-3.1855,-3.2655,0;-2.6504,-2.9077,0;-2.7914,-.8253,0;-3.369,-.5426,0;-2.328,-1.5165,0;1.6646,-5.6531,0;2.2534,-4.8449,0;2.3631,-5.5435,0;-4.1962,2.8331,0;-4.1947,1.8331,0;-4.6955,2.3323,0;-3.697,3.3338,0;-2.697,3.3353,0;-3.1978,3.8346,0;-2.6939,1.3353,0;-3.6939,1.3338,0;-3.1932,.8346,0;.303,3.3399,0;1.303,3.3415,0;.8022,3.8407,0;1.8038,2.8422,0;1.8053,1.8422,0;2.3045,2.343,0;.8564,-5.0643,0;1.4452,-4.2561,0;.0481,-4.4754,0;.637,-3.6672,0;-2.1962,2.8361,0;-2.1947,1.8361,0;-.1947,1.8392,0;-.1962,2.8392,0;-.7601,-3.8866,0;-.7795,-1.7072,0;-.9795,-2.4895,0;-1.1962,2.8376,0;-1.5684,-3.2977,0;-1.1947,1.8376,0;
Duplicates	DB12005_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p7.sdf