CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12798_p0 (10575)

Formula C₂₄H₃₀ClFN₄O₄

MW 492.98

InChIKey KGMMSPVVHZGPHL-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 5.3487

PSA 119.91

MR 132.131

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.11682

PM7_Total_Energy_ev -6012.08535

PM7_Electronic_Energy_ev -52090.16791

PM7_Dipole_Debye 5.79423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 485.9

PM7_COSMO_Volue_cubic_ang 579.51

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.4825

PM7_Electronigativity_ev 4.4825

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 2.404308513820749

OPENEYE_Name [(1~{S})-3-[4-[[(4-amino-5-chloro-2-methoxy-benzoyl)amino]methyl]-1-piperidyl]-1-(4-fluorophenyl)propyl] carbamate

SMILES c1cc(ccc1C(CCN2CCC(CC2)CNC(=O)c3cc(c(cc3OC)N)Cl)OC(=O)N)F

Canonical_SMILES COc1cc(N)c(cc1C(=O)NC[C@@H]1CCN(CC1)CC[C@@H](c1ccc(cc1)F)OC(=O)N)Cl

InChI 1/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/f/h29H,28H2

InChI_3D 1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,15,16,22,17,18,23,5,6,21,19,8,11,7,12,9,24,10,13,14,34,33,26,27,28,25,29,30,31,32/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s6;d6s7;s3d4;s5d9;s7;;;;s15;s16;s15s16;;s19;;s22;s8s22;s17s18s23;s9;s14;s13s21;d13;d14;s10s20;s14s24;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s27;s28;/rC:2.2475,5.8779,0;2.2475,4.1429,0;3.2527,5.8779,0;3.2527,4.1429,0;3.0493,-3.647,0;5.0233,-3.2949,0;3.3926,-2.7023,0;1.75,5.0104,0;4.68,-4.2397,0;4.3779,-2.531,0;3.7604,5.0104,0;3.6912,-4.4205,0;2.7506,-1.9356,0;-1.5,5.8764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.7042,-1.417,0;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;5.3254,-5.0035,0;-2.5,5.8764,0;1.7656,-2.1083,0;3.0935,-.9963,0;-1,6.7425,0;4.7195,-1.5912,0;-1,5.0104,0;4.7604,5.0104,0;3.3497,-5.3604,0;1.9969,6.3105,0;1.9969,3.7103,0;3.5014,6.3116,0;3.5014,3.7092,0;2.5567,-3.7327,0;5.5155,-3.2071,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.7913,-1.9094,0;5.6171,-.9247,0;6.1966,-1.33,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;5.8175,-4.915,0;5.156,-5.4739,0;-2.75,6.3094,0;-2.75,5.4434,0;1.5942,-2.578,0;

Duplicates DB12798_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p0.sdf

Formula	C₂₄H₃₀ClFN₄O₄
MW	492.98
InChIKey	KGMMSPVVHZGPHL-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	5.3487
PSA	119.91
MR	132.131
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.11682
PM7_Total_Energy_ev	-6012.08535
PM7_Electronic_Energy_ev	-52090.16791
PM7_Dipole_Debye	5.79423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	485.9
PM7_COSMO_Volue_cubic_ang	579.51
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.4825
PM7_Electronigativity_ev	4.4825
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	2.404308513820749
OPENEYE_Name	[(1~{S})-3-[4-[[(4-amino-5-chloro-2-methoxy-benzoyl)amino]methyl]-1-piperidyl]-1-(4-fluorophenyl)propyl] carbamate
SMILES	c1cc(ccc1C(CCN2CCC(CC2)CNC(=O)c3cc(c(cc3OC)N)Cl)OC(=O)N)F
Canonical_SMILES	COc1cc(N)c(cc1C(=O)NC[C@@H]1CCN(CC1)CC[C@@H](c1ccc(cc1)F)OC(=O)N)Cl
InChI	1/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/f/h29H,28H2
InChI_3D	1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,15,16,22,17,18,23,5,6,21,19,8,11,7,12,9,24,10,13,14,34,33,26,27,28,25,29,30,31,32/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s6;d6s7;s3d4;s5d9;s7;;;;s15;s16;s15s16;;s19;;s22;s8s22;s17s18s23;s9;s14;s13s21;d13;d14;s10s20;s14s24;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s27;s28;/rC:2.2475,5.8779,0;2.2475,4.1429,0;3.2527,5.8779,0;3.2527,4.1429,0;3.0493,-3.647,0;5.0233,-3.2949,0;3.3926,-2.7023,0;1.75,5.0104,0;4.68,-4.2397,0;4.3779,-2.531,0;3.7604,5.0104,0;3.6912,-4.4205,0;2.7506,-1.9356,0;-1.5,5.8764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.7042,-1.417,0;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;5.3254,-5.0035,0;-2.5,5.8764,0;1.7656,-2.1083,0;3.0935,-.9963,0;-1,6.7425,0;4.7195,-1.5912,0;-1,5.0104,0;4.7604,5.0104,0;3.3497,-5.3604,0;1.9969,6.3105,0;1.9969,3.7103,0;3.5014,6.3116,0;3.5014,3.7092,0;2.5567,-3.7327,0;5.5155,-3.2071,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.7913,-1.9094,0;5.6171,-.9247,0;6.1966,-1.33,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;5.8175,-4.915,0;5.156,-5.4739,0;-2.75,6.3094,0;-2.75,5.4434,0;1.5942,-2.578,0;
Duplicates	DB12798_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p0.sdf