CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07131_s0_p7 (6504)

Formula C₂₂H₃₃N₄O₂

MW 385.53

InChIKey DOTBZTLJSXFKCP-IBPDROEJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.2814

PSA 101.45

MR 116.717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.78886

PM7_Total_Energy_ev -4478.55383

PM7_Electronic_Energy_ev -41269.06772

PM7_Dipole_Debye 16.27692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.579

PM7_LUMO_Energy_ev -4.609

PM7_COSMO_Area_square_ang 399.29

PM7_COSMO_Volue_cubic_ang 508.05

PM7_Electron_Affinity_ev 4.609

PM7_Ionization_Energy_ev 11.579

PM7_Energy_Gap_ev 6.97

PM7_Global_Hardness_ev 3.485

PM7_Global_Softness_ev 0.28694404591104733

PM7_Chemical_Potential_ev -8.094

PM7_Electronigativity_ev 8.094

PM7_Back_Donation_Energy_ev -0.87125

PM7_Electrophilicity_ev 9.399259110473457

OPENEYE_Name [amino-[4-[[[(2~{R})-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)CCC3CCCCC3

Canonical_SMILES O=C([C@H]1CCCN1C(=O)CCC1CCCCC1)NCc1ccc(cc1)C(=[NH2])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)/p+1/fC22H33N4O2/h25H,23-24H2/q+1

InChI_3D 1S/C22H33N4O2/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,1-7,10,13-15,23-24H2,(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:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;;s13;s11;s12;s13;s8s14;s15s16;s6;s9;s19s21;d7;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;s23;/rC:3.8157,-1.6609,0;5.3192,-.795,0;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;3.7466,1.1992,0;2.88,.7001,0;-.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;4.3139,-3.3905,0;

Duplicates DB07131_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p7.sdf

Formula	C₂₂H₃₃N₄O₂
MW	385.53
InChIKey	DOTBZTLJSXFKCP-IBPDROEJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.2814
PSA	101.45
MR	116.717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.78886
PM7_Total_Energy_ev	-4478.55383
PM7_Electronic_Energy_ev	-41269.06772
PM7_Dipole_Debye	16.27692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.579
PM7_LUMO_Energy_ev	-4.609
PM7_COSMO_Area_square_ang	399.29
PM7_COSMO_Volue_cubic_ang	508.05
PM7_Electron_Affinity_ev	4.609
PM7_Ionization_Energy_ev	11.579
PM7_Energy_Gap_ev	6.97
PM7_Global_Hardness_ev	3.485
PM7_Global_Softness_ev	0.28694404591104733
PM7_Chemical_Potential_ev	-8.094
PM7_Electronigativity_ev	8.094
PM7_Back_Donation_Energy_ev	-0.87125
PM7_Electrophilicity_ev	9.399259110473457
OPENEYE_Name	[amino-[4-[[[(2~{R})-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)CCC3CCCCC3
Canonical_SMILES	O=C([C@H]1CCCN1C(=O)CCC1CCCCC1)NCc1ccc(cc1)C(=[NH2])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)/p+1/fC22H33N4O2/h25H,23-24H2/q+1
InChI_3D	1S/C22H33N4O2/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,1-7,10,13-15,23-24H2,(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:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;;s13;s11;s12;s13;s8s14;s15s16;s6;s9;s19s21;d7;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;s23;/rC:3.8157,-1.6609,0;5.3192,-.795,0;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;3.7466,1.1992,0;2.88,.7001,0;-.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;4.3139,-3.3905,0;
Duplicates	DB07131_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07131_s0_p7.sdf