CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12798_p7 (10576)

Formula C₂₄H₃₁ClFN₄O₄

MW 493.99

InChIKey KGMMSPVVHZGPHL-VICCTDQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 5.5629

PSA 121.11

MR 133.094

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.29963

PM7_Total_Energy_ev -6019.97803

PM7_Electronic_Energy_ev -52415.8744

PM7_Dipole_Debye 10.12419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.546

PM7_LUMO_Energy_ev -2.918

PM7_COSMO_Area_square_ang 489.62

PM7_COSMO_Volue_cubic_ang 573.78

PM7_Electron_Affinity_ev 2.918

PM7_Ionization_Energy_ev 10.546

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -6.732

PM7_Electronigativity_ev 6.732

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 5.941245936025171

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

SMILES c1cc(ccc1C(CC[NH+]2CCC(CC2)CNC(=O)c3cc(c(cc3OC)N)Cl)OC(=O)N)F

Canonical_SMILES COc1cc(N)c(cc1C(=O)NC[C@@H]1CC[N@H+](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)/p+1/fC24H31ClFN4O4/h29-30H,28H2/q+1

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)/p+1/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:65cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-3.1229,1.841,0;-4.2408,3.1679,0;-3.8917,1.1933,0;-5.0095,2.5202,0;3.0493,-3.647,0;5.0233,-3.2949,0;3.3926,-2.7023,0;-3.3014,2.825,0;4.68,-4.2397,0;4.3779,-2.531,0;-4.8389,1.5297,0;3.6912,-4.4205,0;2.7506,-1.9356,0;-2.8407,5.1744,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.7042,-1.417,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.5366,3.4692,0;0,2.0104,0;5.3254,-5.0035,0;-3.485,5.9392,0;1.7656,-2.1083,0;3.0935,-.9963,0;-1.8562,5.35,0;4.7195,-1.5912,0;-3.1809,4.234,0;-5.6037,.8854,0;3.3497,-5.3604,0;-2.6525,1.6716,0;-4.3278,3.6602,0;-3.8024,.7014,0;-5.4792,2.6917,0;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;-2.094,4.4959,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.2144,3.0869,0;5.8175,-4.915,0;5.156,-5.4739,0;-3.3149,6.4094,0;-3.9772,5.8514,0;1.5942,-2.578,0;.3221,2.3928,0;

Duplicates DB12798_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p7.sdf

Formula	C₂₄H₃₁ClFN₄O₄
MW	493.99
InChIKey	KGMMSPVVHZGPHL-VICCTDQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	5.5629
PSA	121.11
MR	133.094
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.29963
PM7_Total_Energy_ev	-6019.97803
PM7_Electronic_Energy_ev	-52415.8744
PM7_Dipole_Debye	10.12419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.546
PM7_LUMO_Energy_ev	-2.918
PM7_COSMO_Area_square_ang	489.62
PM7_COSMO_Volue_cubic_ang	573.78
PM7_Electron_Affinity_ev	2.918
PM7_Ionization_Energy_ev	10.546
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-6.732
PM7_Electronigativity_ev	6.732
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	5.941245936025171
OPENEYE_Name	[(1~{S})-3-[4-[[(4-amino-5-chloro-2-methoxy-benzoyl)amino]methyl]piperidin-1-ium-1-yl]-1-(4-fluorophenyl)propyl] carbamate
SMILES	c1cc(ccc1C(CC[NH+]2CCC(CC2)CNC(=O)c3cc(c(cc3OC)N)Cl)OC(=O)N)F
Canonical_SMILES	COc1cc(N)c(cc1C(=O)NC[C@@H]1CC[N@H+](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)/p+1/fC24H31ClFN4O4/h29-30H,28H2/q+1
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)/p+1/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:65cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-3.1229,1.841,0;-4.2408,3.1679,0;-3.8917,1.1933,0;-5.0095,2.5202,0;3.0493,-3.647,0;5.0233,-3.2949,0;3.3926,-2.7023,0;-3.3014,2.825,0;4.68,-4.2397,0;4.3779,-2.531,0;-4.8389,1.5297,0;3.6912,-4.4205,0;2.7506,-1.9356,0;-2.8407,5.1744,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.7042,-1.417,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.5366,3.4692,0;0,2.0104,0;5.3254,-5.0035,0;-3.485,5.9392,0;1.7656,-2.1083,0;3.0935,-.9963,0;-1.8562,5.35,0;4.7195,-1.5912,0;-3.1809,4.234,0;-5.6037,.8854,0;3.3497,-5.3604,0;-2.6525,1.6716,0;-4.3278,3.6602,0;-3.8024,.7014,0;-5.4792,2.6917,0;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;-2.094,4.4959,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.2144,3.0869,0;5.8175,-4.915,0;5.156,-5.4739,0;-3.3149,6.4094,0;-3.9772,5.8514,0;1.5942,-2.578,0;.3221,2.3928,0;
Duplicates	DB12798_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12798_p7.sdf