CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06869_p0 (6189)

Formula C₂₄H₃₅ClN₄O₄

MW 479.02

InChIKey BMHVHOJXEQTIEA-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.7897

PSA 113.76

MR 131.316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.8714

PM7_Total_Energy_ev -5614.5966

PM7_Electronic_Energy_ev -57746.86905

PM7_Dipole_Debye 6.868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 430.8

PM7_COSMO_Volue_cubic_ang 598.88

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 2.43802183600713

OPENEYE_Name (2~{S})-1-[(2~{R})-2-amino-2-cyclohexyl-acetyl]-~{N}-[[5-chloro-2-[2-(ethylamino)-2-oxo-ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(cc(c1OCC(=O)NCC)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)N)Cl

Canonical_SMILES CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)N)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)/f/h27-28H

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)/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:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.8642,4.3079,0;-3.2209,3.5422,0;-3.5282,5.2498,0;;1.0015,0,0;-2.2316,3.7203,0;-2.5388,5.4278,0;-.3065,.9518,0;1.3133,.9518,0;-1.8855,4.664,0;.8018,-5.107,0;3.3133,.9497,0;1.8105,-1.6454,0;1.304,-4.2422,0;-.3687,3.7913,0;.5008,1.5426,0;.13,4.6581,0;2.8142,1.8162,0;1.8062,-3.3774,0;1.3151,2.6838,0;1.3634,3.7939,0;.3083,-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;-4.2983,4.556,0;-4.1846,3.9241,0;-3.6535,3.2916,0;-3.0487,3.0728,0;-3.5304,5.7498,0;-4.021,5.334,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.2308,3.2203,0;-1.7392,3.6332,0;-2.1077,5.681,0;-2.7124,5.8967,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5662,5.0487,0;1.2342,-5.358,0;.3694,-4.8559,0;.5507,-5.5393,0;3.7466,1.1992,0;2.88,.7001,0;1.3781,-1.3943,0;2.2429,-1.8965,0;.8716,-3.9911,0;1.7364,-4.4933,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;2.3062,-3.3787,0;

Duplicates DB06869_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p0.sdf

Formula	C₂₄H₃₅ClN₄O₄
MW	479.02
InChIKey	BMHVHOJXEQTIEA-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.7897
PSA	113.76
MR	131.316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.8714
PM7_Total_Energy_ev	-5614.5966
PM7_Electronic_Energy_ev	-57746.86905
PM7_Dipole_Debye	6.868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	430.8
PM7_COSMO_Volue_cubic_ang	598.88
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	2.43802183600713
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-2-cyclohexyl-acetyl]-~{N}-[[5-chloro-2-[2-(ethylamino)-2-oxo-ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1OCC(=O)NCC)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)N)Cl
Canonical_SMILES	CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)N)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)/f/h27-28H
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)/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:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.8642,4.3079,0;-3.2209,3.5422,0;-3.5282,5.2498,0;;1.0015,0,0;-2.2316,3.7203,0;-2.5388,5.4278,0;-.3065,.9518,0;1.3133,.9518,0;-1.8855,4.664,0;.8018,-5.107,0;3.3133,.9497,0;1.8105,-1.6454,0;1.304,-4.2422,0;-.3687,3.7913,0;.5008,1.5426,0;.13,4.6581,0;2.8142,1.8162,0;1.8062,-3.3774,0;1.3151,2.6838,0;1.3634,3.7939,0;.3083,-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;-4.2983,4.556,0;-4.1846,3.9241,0;-3.6535,3.2916,0;-3.0487,3.0728,0;-3.5304,5.7498,0;-4.021,5.334,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.2308,3.2203,0;-1.7392,3.6332,0;-2.1077,5.681,0;-2.7124,5.8967,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5662,5.0487,0;1.2342,-5.358,0;.3694,-4.8559,0;.5507,-5.5393,0;3.7466,1.1992,0;2.88,.7001,0;1.3781,-1.3943,0;2.2429,-1.8965,0;.8716,-3.9911,0;1.7364,-4.4933,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;2.3062,-3.3787,0;
Duplicates	DB06869_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06869_p0.sdf