CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03536_p0 (3812)

Formula C₁₈H₂₈FN₅O₄

MW 397.45

InChIKey FAAPWXRBXXSQNJ-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 2.4688

PSA 148.57

MR 100.23

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.10359

PM7_Total_Energy_ev -5166.2587

PM7_Electronic_Energy_ev -40458.80055

PM7_Dipole_Debye 5.85618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 435.45

PM7_COSMO_Volue_cubic_ang 482.55

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 9.244

PM7_Global_Hardness_ev 4.622

PM7_Global_Softness_ev 0.2163565556036348

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -1.1555

PM7_Electrophilicity_ev 2.8791952617914323

OPENEYE_Name benzyl ~{N}-[(1~{S})-4-(diaminomethylamino)-1-[[(1~{S})-3-fluoro-1-methyl-2-oxo-propyl]carbamoyl]butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)CF)C)CCCNC(N)N

Canonical_SMILES FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCNC(N)N)C

InChI 1/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/f/h23-24H

InChI_3D 1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/t12-,14-/m0/s1

AuxInfo 1/1/N:10,1,2,3,13,4,5,14,15,12,11,16,6,17,7,8,18,9,28,19,20,23,21,22,24,25,26,27/E:(3,4)(6,7)(20,21)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;;s13;s13;s7s10;s8s14;;s18;s18;s8s16;s9s17;s15s18;d7;d8;d9;s9s11;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.8301,7.3764,0;-3.4641,5.0104,0;-.866,4.5104,0;-4.8301,5.6444,0;0,3.0104,0;-4.3301,8.2424,0;-3.5981,2.7783,0;-3.0981,3.6444,0;-4.0981,1.9123,0;-4.3301,6.5104,0;-2.5981,4.5104,0;-5.5981,1.0463,0;-6.5981,1.0463,0;-5.5981,.0463,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-4.5981,1.0463,0;-2.8301,7.3764,0;-4.3301,4.5104,0;-.866,5.5104,0;0,4.0104,0;-4.8301,9.1085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,5.3944,0;-5.2631,5.8944,0;-5.0801,5.2114,0;-.5,3.0104,0;.5,3.0104,0;-4.7631,7.9924,0;-3.8971,8.4924,0;-4.0311,3.0283,0;-3.1651,2.5283,0;-3.5311,3.8944,0;-2.6651,3.3944,0;-4.5311,2.1623,0;-3.6651,1.6623,0;-4.7631,6.7604,0;-2.3481,4.9434,0;-5.5981,1.5463,0;-6.8481,1.4793,0;-6.8481,.6133,0;-6.0311,-.2037,0;-5.1651,-.2037,0;-3.0311,6.2604,0;-1.7321,3.5104,0;-4.3481,.6133,0;

Duplicates DB03536_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p0.sdf

Formula	C₁₈H₂₈FN₅O₄
MW	397.45
InChIKey	FAAPWXRBXXSQNJ-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	2.4688
PSA	148.57
MR	100.23
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.10359
PM7_Total_Energy_ev	-5166.2587
PM7_Electronic_Energy_ev	-40458.80055
PM7_Dipole_Debye	5.85618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	435.45
PM7_COSMO_Volue_cubic_ang	482.55
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	9.244
PM7_Global_Hardness_ev	4.622
PM7_Global_Softness_ev	0.2163565556036348
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-1.1555
PM7_Electrophilicity_ev	2.8791952617914323
OPENEYE_Name	benzyl ~{N}-[(1~{S})-4-(diaminomethylamino)-1-[[(1~{S})-3-fluoro-1-methyl-2-oxo-propyl]carbamoyl]butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)CF)C)CCCNC(N)N
Canonical_SMILES	FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCNC(N)N)C
InChI	1/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/f/h23-24H
InChI_3D	1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/t12-,14-/m0/s1
AuxInfo	1/1/N:10,1,2,3,13,4,5,14,15,12,11,16,6,17,7,8,18,9,28,19,20,23,21,22,24,25,26,27/E:(3,4)(6,7)(20,21)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;;s13;s13;s7s10;s8s14;;s18;s18;s8s16;s9s17;s15s18;d7;d8;d9;s9s11;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.8301,7.3764,0;-3.4641,5.0104,0;-.866,4.5104,0;-4.8301,5.6444,0;0,3.0104,0;-4.3301,8.2424,0;-3.5981,2.7783,0;-3.0981,3.6444,0;-4.0981,1.9123,0;-4.3301,6.5104,0;-2.5981,4.5104,0;-5.5981,1.0463,0;-6.5981,1.0463,0;-5.5981,.0463,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-4.5981,1.0463,0;-2.8301,7.3764,0;-4.3301,4.5104,0;-.866,5.5104,0;0,4.0104,0;-4.8301,9.1085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,5.3944,0;-5.2631,5.8944,0;-5.0801,5.2114,0;-.5,3.0104,0;.5,3.0104,0;-4.7631,7.9924,0;-3.8971,8.4924,0;-4.0311,3.0283,0;-3.1651,2.5283,0;-3.5311,3.8944,0;-2.6651,3.3944,0;-4.5311,2.1623,0;-3.6651,1.6623,0;-4.7631,6.7604,0;-2.3481,4.9434,0;-5.5981,1.5463,0;-6.8481,1.4793,0;-6.8481,.6133,0;-6.0311,-.2037,0;-5.1651,-.2037,0;-3.0311,6.2604,0;-1.7321,3.5104,0;-4.3481,.6133,0;
Duplicates	DB03536_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p0.sdf