CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08187_p7 (7756)

Formula C₂₂H₃₆N₄O₂

MW 388.55

InChIKey MDSVGJAUFNXYRR-ZRUZSSJINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 0.0276

PSA 93.66

MR 117.322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.69399

PM7_Total_Energy_ev -4510.43878

PM7_Electronic_Energy_ev -41551.27359

PM7_Dipole_Debye 23.92952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.814

PM7_LUMO_Energy_ev -5.212

PM7_COSMO_Area_square_ang 416.55

PM7_COSMO_Volue_cubic_ang 516.13

PM7_Electron_Affinity_ev 5.212

PM7_Ionization_Energy_ev 13.814

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -9.513

PM7_Electronigativity_ev 9.513

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 10.520480004650082

OPENEYE_Name [(1~{R})-2-[(2~{S})-2-[(4-azaniumylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCC3CCC(CC3)[NH3+])[NH2+]C

Canonical_SMILES C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC[C@H](CC1)[NH3+])Cc1ccccc1

InChI 1/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/p+2/fC22H36N4O2/h23-25H/q+2

InChI_3D 1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/p+2/t17-,18-,19-,20+/m1/s1

AuxInfo 1/1/N:19,1,2,3,9,4,5,10,11,12,13,14,15,20,21,6,17,18,22,16,7,8,24,26,25,23,27,28/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;;s11;s12;s9;s7s10;s11s12;s13s14;;s6;s17;s8s20;s8s15s16;s18;s7s21;s19s22;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s26;s24;s26;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;.1299,6.3975,0;1.6338,5.5323,0;.6287,5.5249,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;4.9546,-1.2075,0;3.2459,-.906,0;4.7799,-2.1974,0;3.0713,-1.8959,0;-.3065,.9518,0;1.3133,.9518,0;4.1867,-.5668,0;3.8374,-2.5466,0;-2.1022,4.7886,0;.13,4.6581,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;4.7152,-4.0605,0;2.8142,1.8162,0;-1.2355,4.2899,0;1.3151,2.6838,0;1.3634,3.7939,0;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;-.3701,6.3982,0;1.8857,5.1004,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;5.2038,-.774,0;5.4245,-1.3781,0;2.7459,-.9055,0;3.1601,-.4134,0;5.2799,-2.1964,0;4.8686,-2.6894,0;2.8196,-2.3279,0;2.6018,-1.7239,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.5694,-.2451,0;3.4537,-2.8672,0;-1.8529,5.222,0;-2.3516,4.3552,0;-2.5356,5.038,0;-.3034,4.9074,0;.5634,4.4087,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;5.1478,-3.8097,0;4.2827,-4.3113,0;3.0647,2.249,0;-.9861,4.7233,0;4.966,-4.4931,0;-1.4848,3.8566,0;

Duplicates DB08187_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p7.sdf

Formula	C₂₂H₃₆N₄O₂
MW	388.55
InChIKey	MDSVGJAUFNXYRR-ZRUZSSJINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	0.0276
PSA	93.66
MR	117.322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.69399
PM7_Total_Energy_ev	-4510.43878
PM7_Electronic_Energy_ev	-41551.27359
PM7_Dipole_Debye	23.92952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.814
PM7_LUMO_Energy_ev	-5.212
PM7_COSMO_Area_square_ang	416.55
PM7_COSMO_Volue_cubic_ang	516.13
PM7_Electron_Affinity_ev	5.212
PM7_Ionization_Energy_ev	13.814
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-9.513
PM7_Electronigativity_ev	9.513
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	10.520480004650082
OPENEYE_Name	[(1~{R})-2-[(2~{S})-2-[(4-azaniumylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCC3CCC(CC3)[NH3+])[NH2+]C
Canonical_SMILES	C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC[C@H](CC1)[NH3+])Cc1ccccc1
InChI	1/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/p+2/fC22H36N4O2/h23-25H/q+2
InChI_3D	1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/p+2/t17-,18-,19-,20+/m1/s1
AuxInfo	1/1/N:19,1,2,3,9,4,5,10,11,12,13,14,15,20,21,6,17,18,22,16,7,8,24,26,25,23,27,28/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;;s11;s12;s9;s7s10;s11s12;s13s14;;s6;s17;s8s20;s8s15s16;s18;s7s21;s19s22;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s26;s24;s26;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;.1299,6.3975,0;1.6338,5.5323,0;.6287,5.5249,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;4.9546,-1.2075,0;3.2459,-.906,0;4.7799,-2.1974,0;3.0713,-1.8959,0;-.3065,.9518,0;1.3133,.9518,0;4.1867,-.5668,0;3.8374,-2.5466,0;-2.1022,4.7886,0;.13,4.6581,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;4.7152,-4.0605,0;2.8142,1.8162,0;-1.2355,4.2899,0;1.3151,2.6838,0;1.3634,3.7939,0;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;-.3701,6.3982,0;1.8857,5.1004,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;5.2038,-.774,0;5.4245,-1.3781,0;2.7459,-.9055,0;3.1601,-.4134,0;5.2799,-2.1964,0;4.8686,-2.6894,0;2.8196,-2.3279,0;2.6018,-1.7239,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.5694,-.2451,0;3.4537,-2.8672,0;-1.8529,5.222,0;-2.3516,4.3552,0;-2.5356,5.038,0;-.3034,4.9074,0;.5634,4.4087,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;5.1478,-3.8097,0;4.2827,-4.3113,0;3.0647,2.249,0;-.9861,4.7233,0;4.966,-4.4931,0;-1.4848,3.8566,0;
Duplicates	DB08187_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p7.sdf