CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06869_p7 (6190)

Formula C₂₄H₃₆ClN₄O₄

MW 480.03

InChIKey BMHVHOJXEQTIEA-GCDAAXHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.3726

PSA 115.38

MR 132.573

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.39038

PM7_Total_Energy_ev -5622.18083

PM7_Electronic_Energy_ev -55395.07635

PM7_Dipole_Debye 6.41928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.517

PM7_LUMO_Energy_ev -3.108

PM7_COSMO_Area_square_ang 466.62

PM7_COSMO_Volue_cubic_ang 596.57

PM7_Electron_Affinity_ev 3.108

PM7_Ionization_Energy_ev 11.517

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -7.3125

PM7_Electronigativity_ev 7.3125

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 6.358979218694256

OPENEYE_Name [(1~{R})-2-[(2~{S})-2-[[5-chloro-2-[2-(ethylamino)-2-oxo-ethoxy]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]ammonium

SMILES c1cc(cc(c1OCC(=O)NCC)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)[NH3+])Cl

Canonical_SMILES CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)[NH3+])Cl

InChI 1/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/p+1/fC24H36ClN4O4/h26-28H/q+1

InChI_3D 1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/p+1/t19-,22+/m0/s1

AuxInfo 1/1/N:20,23,10,11,12,13,15,16,14,2,1,17,3,21,22,19,4,6,18,5,9,24,7,8,33,26,28,27,25,31,29,30,32/E:(4,5)(7,8)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;;s4;s9;s20;s8s19;s8s17s18;s24;s7s21;s9s23;d7;d8;d9;s5s22;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s28;s26;/rC:3.808,-1.6519,0;4.8132,-1.6544,0;4.8176,.0806,0;3.8124,.0831,0;3.3127,-.7831,0;5.3231,-.7882,0;1.8142,1.8173,0;.4981,3.2926,0;1.3083,-2.5101,0;.148,7.2868,0;-.6177,6.6435,0;1.0899,6.9508,0;;1.0015,0,0;-.4397,5.6542,0;1.2679,5.9615,0;-.3065,.9518,0;1.3133,.9518,0;.504,5.3082,0;3.8062,-3.3825,0;3.3133,.9497,0;1.8105,-1.6454,0;2.8062,-3.3799,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;1.8062,-3.3774,0;1.3151,2.6838,0;1.3634,3.7939,0;.3084,-2.5076,0;2.3127,-.7806,0;6.3231,-.7907,0;3.5563,-2.0839,0;5.0608,-2.0888,0;5.0674,.5137,0;.3961,7.7209,0;-.2358,7.6072,0;-.8684,7.0761,0;-1.0871,6.4713,0;1.5899,6.953,0;1.174,7.4436,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9397,5.6534,0;-.5267,5.1618,0;1.5211,5.5303,0;1.7368,6.135,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.8888,4.9889,0;3.8049,-3.8825,0;3.8074,-2.8825,0;4.3062,-3.3837,0;2.88,.7001,0;3.7466,1.1992,0;1.3781,-1.3943,0;2.2429,-1.8965,0;2.8074,-2.8799,0;2.8049,-3.8799,0;-.8021,4.0406,0;-1.3007,3.1738,0;-.4339,2.6751,0;3.0647,2.249,0;1.5551,-3.8098,0;-1.1167,2.4911,0;

Duplicates DB06869_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p7.sdf

Formula	C₂₄H₃₆ClN₄O₄
MW	480.03
InChIKey	BMHVHOJXEQTIEA-GCDAAXHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.3726
PSA	115.38
MR	132.573
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.39038
PM7_Total_Energy_ev	-5622.18083
PM7_Electronic_Energy_ev	-55395.07635
PM7_Dipole_Debye	6.41928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.517
PM7_LUMO_Energy_ev	-3.108
PM7_COSMO_Area_square_ang	466.62
PM7_COSMO_Volue_cubic_ang	596.57
PM7_Electron_Affinity_ev	3.108
PM7_Ionization_Energy_ev	11.517
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-7.3125
PM7_Electronigativity_ev	7.3125
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	6.358979218694256
OPENEYE_Name	[(1~{R})-2-[(2~{S})-2-[[5-chloro-2-[2-(ethylamino)-2-oxo-ethoxy]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]ammonium
SMILES	c1cc(cc(c1OCC(=O)NCC)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)[NH3+])Cl
Canonical_SMILES	CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)[NH3+])Cl
InChI	1/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/p+1/fC24H36ClN4O4/h26-28H/q+1
InChI_3D	1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/p+1/t19-,22+/m0/s1
AuxInfo	1/1/N:20,23,10,11,12,13,15,16,14,2,1,17,3,21,22,19,4,6,18,5,9,24,7,8,33,26,28,27,25,31,29,30,32/E:(4,5)(7,8)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;;s4;s9;s20;s8s19;s8s17s18;s24;s7s21;s9s23;d7;d8;d9;s5s22;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s28;s26;/rC:3.808,-1.6519,0;4.8132,-1.6544,0;4.8176,.0806,0;3.8124,.0831,0;3.3127,-.7831,0;5.3231,-.7882,0;1.8142,1.8173,0;.4981,3.2926,0;1.3083,-2.5101,0;.148,7.2868,0;-.6177,6.6435,0;1.0899,6.9508,0;;1.0015,0,0;-.4397,5.6542,0;1.2679,5.9615,0;-.3065,.9518,0;1.3133,.9518,0;.504,5.3082,0;3.8062,-3.3825,0;3.3133,.9497,0;1.8105,-1.6454,0;2.8062,-3.3799,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;1.8062,-3.3774,0;1.3151,2.6838,0;1.3634,3.7939,0;.3084,-2.5076,0;2.3127,-.7806,0;6.3231,-.7907,0;3.5563,-2.0839,0;5.0608,-2.0888,0;5.0674,.5137,0;.3961,7.7209,0;-.2358,7.6072,0;-.8684,7.0761,0;-1.0871,6.4713,0;1.5899,6.953,0;1.174,7.4436,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9397,5.6534,0;-.5267,5.1618,0;1.5211,5.5303,0;1.7368,6.135,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.8888,4.9889,0;3.8049,-3.8825,0;3.8074,-2.8825,0;4.3062,-3.3837,0;2.88,.7001,0;3.7466,1.1992,0;1.3781,-1.3943,0;2.2429,-1.8965,0;2.8074,-2.8799,0;2.8049,-3.8799,0;-.8021,4.0406,0;-1.3007,3.1738,0;-.4339,2.6751,0;3.0647,2.249,0;1.5551,-3.8098,0;-1.1167,2.4911,0;
Duplicates	DB06869_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p7.sdf