CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07131_s0_p0 (6503)

Formula C₂₂H₃₂N₄O₂

MW 384.52

InChIKey DOTBZTLJSXFKCP-SGMUJJOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.0672

PSA 99.28

MR 115.755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.20165

PM7_Total_Energy_ev -4470.7916

PM7_Electronic_Energy_ev -41566.79937

PM7_Dipole_Debye 5.14009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 387.1

PM7_COSMO_Volue_cubic_ang 506.42

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.6452779008978293

OPENEYE_Name (2~{R})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide

SMILES c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CCC3CCCCC3

Canonical_SMILES O=C([C@H]1CCCN1C(=O)CCC1CCCCC1)NCc1ccc(cc1)C(=N)N

InChI 1/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/f/h23,25H,24H2

InChI_3D 1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m1/s1

AuxInfo 1/1/N:10,11,12,13,15,16,14,3,4,22,1,2,21,17,20,19,6,5,18,9,7,8,23,25,26,24,28,27/E:(2,3)(5,6)(8,9)(11,12)(23,24)/F:m/E:(2,3)(5,6)(8,9)(11,12)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;;s13;s11;s12;s13;s8s14;s15s16;s6;s9;s19s21;w7;s9s17s18;s7;s8s20;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;/rC:3.8157,-1.6609,0;5.3192,-.7949,0;3.314,-.7898,0;4.8175,.0761,0;4.8157,-1.659,0;3.8124,.0831,0;5.3148,-2.5256,0;1.8142,1.8173,0;.4981,3.2926,0;-3.4391,7.0521,0;-2.4538,6.8809,0;-4.0845,6.2882,0;;1.0015,0,0;-2.1105,5.9361,0;-3.7411,5.3434,0;-.3065,.9518,0;1.3133,.9518,0;-2.7523,5.1626,0;3.3133,.9497,0;-.3687,3.7913,0;-1.2355,4.2899,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;3.5659,-2.094,0;5.8192,-.7962,0;2.814,-.7907,0;5.0692,.5081,0;-3.8718,7.3027,0;-3.2683,7.522,0;-2.4546,7.3809,0;-1.9615,6.9679,0;-4.5178,6.0388,0;-4.4049,6.672,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.6778,6.1868,0;-1.7877,5.5542,0;-3.7433,4.8434,0;-4.2337,5.2578,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.9245,4.6932,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-.1193,4.2247,0;-.9861,4.7233,0;-1.4848,3.8566,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;

Duplicates DB07131_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p0.sdf

Formula	C₂₂H₃₂N₄O₂
MW	384.52
InChIKey	DOTBZTLJSXFKCP-SGMUJJOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.0672
PSA	99.28
MR	115.755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.20165
PM7_Total_Energy_ev	-4470.7916
PM7_Electronic_Energy_ev	-41566.79937
PM7_Dipole_Debye	5.14009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	387.1
PM7_COSMO_Volue_cubic_ang	506.42
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.6452779008978293
OPENEYE_Name	(2~{R})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CCC3CCCCC3
Canonical_SMILES	O=C([C@H]1CCCN1C(=O)CCC1CCCCC1)NCc1ccc(cc1)C(=N)N
InChI	1/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/f/h23,25H,24H2
InChI_3D	1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m1/s1
AuxInfo	1/1/N:10,11,12,13,15,16,14,3,4,22,1,2,21,17,20,19,6,5,18,9,7,8,23,25,26,24,28,27/E:(2,3)(5,6)(8,9)(11,12)(23,24)/F:m/E:(2,3)(5,6)(8,9)(11,12)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;;s13;s11;s12;s13;s8s14;s15s16;s6;s9;s19s21;w7;s9s17s18;s7;s8s20;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;/rC:3.8157,-1.6609,0;5.3192,-.7949,0;3.314,-.7898,0;4.8175,.0761,0;4.8157,-1.659,0;3.8124,.0831,0;5.3148,-2.5256,0;1.8142,1.8173,0;.4981,3.2926,0;-3.4391,7.0521,0;-2.4538,6.8809,0;-4.0845,6.2882,0;;1.0015,0,0;-2.1105,5.9361,0;-3.7411,5.3434,0;-.3065,.9518,0;1.3133,.9518,0;-2.7523,5.1626,0;3.3133,.9497,0;-.3687,3.7913,0;-1.2355,4.2899,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;3.5659,-2.094,0;5.8192,-.7962,0;2.814,-.7907,0;5.0692,.5081,0;-3.8718,7.3027,0;-3.2683,7.522,0;-2.4546,7.3809,0;-1.9615,6.9679,0;-4.5178,6.0388,0;-4.4049,6.672,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.6778,6.1868,0;-1.7877,5.5542,0;-3.7433,4.8434,0;-4.2337,5.2578,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.9245,4.6932,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-.1193,4.2247,0;-.9861,4.7233,0;-1.4848,3.8566,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;
Duplicates	DB07131_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p0.sdf