CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00224_p7 (164)

Formula C₃₆H₄₈N₅O₄

MW 614.81

InChIKey CBVCZFGXHXORBI-LVNXLFOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 93

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.24

logP 3.7387

PSA 119.23

MR 183.584

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.17449

PM7_Total_Energy_ev -7176.74834

PM7_Electronic_Energy_ev -85355.50544

PM7_Dipole_Debye 4.22271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.604

PM7_LUMO_Energy_ev -2.95

PM7_COSMO_Area_square_ang 598.68

PM7_COSMO_Volue_cubic_ang 783.83

PM7_Electron_Affinity_ev 2.95

PM7_Ionization_Energy_ev 11.604

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -7.277

PM7_Electronigativity_ev 7.277

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 6.119104344811648

OPENEYE_Name (1~{S},2~{S},4~{R})-1-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-4-(3-pyridylmethyl)piperazin-1-ium-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2O)CC(C[NH+]4CCN(CC4C(=O)NC(C)(C)C)Cc5cccnc5)O

Canonical_SMILES O[C@H](C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1

InChI 1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/p+1/fC36H48N5O4/h38-39,41H/q+1

InChI_3D 1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/p+1/t28-,29+,31+,32-,33+/m1/s1

AuxInfo 1/1/N:27,28,29,1,4,5,2,3,6,9,10,11,7,8,12,21,22,30,32,20,13,31,33,23,16,17,14,34,35,15,25,26,24,19,18,36,37,41,40,38,39,45,44,43,42/E:(1,2,3)(5,6)(10,11)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d5;d6;s6;;d7;d8s14;d9s10;s11d13;;;s14;;s21;;s15;s18s23;s20s24;;;;s16;s17;;;s19s30s32;s32s33;s27s28s29;d12s13;s21s23s31;s22s25s33;s18s36;s19s24;d18;d19;s26;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s40;s41;s44;s45;s39;/rC:12.9641,.0127,0;7.2774,5.3461,0;8.2227,5.0025,0;12.6253,-.9282,0;12.3232,.7803,0;-.8675,.4975,0;6.5036,4.7038,0;8.3941,4.0167,0;11.6354,-1.1032,0;11.3333,.6053,0;;-.8675,1.5027,0;.8675,1.5027,0;6.6844,3.7145,0;7.6309,3.3705,0;10.9844,-.3373,0;.8675,.4975,0;2.3342,-3.3456,0;8.8408,.2991,0;6.0649,2.9206,0;3.4635,-.0039,0;4.3332,-.5077,0;2.5939,-1.505,0;7.5963,2.364,0;3.4636,-2.0088,0;6.6283,2.0859,0;.0592,-4.6963,0;-.0593,-3.2871,0;1.4685,-4.5778,0;9.9997,-.5115,0;1.7328,-.0038,0;8.0302,-.8597,0;6.0608,-1.2079,0;9.015,-.6856,0;7.0455,-1.0338,0;.7046,-3.9325,0;0,2.0104,0;2.5981,-.505,0;4.3375,-1.5126,0;1.35,-3.1686,0;7.901,.6407,0;2.673,-4.2864,0;9.6066,.9423,0;5.0834,1.2638,0;7.2196,-2.0185,0;13.4565,.0998,0;7.1918,5.8387,0;8.606,5.3235,0;12.9474,-1.3106,0;12.4946,1.25,0;-1.3001,.2469,0;6.0336,4.8746,0;8.8642,3.8461,0;11.466,-1.5736,0;11.0129,.9891,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7051,3.2677,0;5.682,2.599,0;3.1419,.379,0;3.7851,.379,0;4.504,-.0378,0;4.8258,-.5933,0;2.4218,-1.9744,0;2.1018,-1.4166,0;8.0951,2.3991,0;3.783,-2.3935,0;6.8158,1.6224,0;.4412,-5.019,0;-.3227,-4.3737,0;-.2634,-5.0783,0;-.3819,-3.669,0;.2634,-2.9052,0;-.4412,-2.9644,0;1.7912,-4.1959,0;1.1458,-4.9598,0;1.8504,-4.9005,0;10.0868,-1.0038,0;9.9126,-.0191,0;1.9834,.4289,0;1.4822,-.4364,0;8.1173,-1.3521,0;7.9432,-.3673,0;6.1479,-1.7003,0;5.9737,-.7156,0;9.102,-1.1779,0;6.9585,-.5415,0;1.1806,-2.6982,0;7.5181,.3191,0;4.6593,1.5286,0;7.6896,-2.1893,0;4.5069,-1.9831,0;

Duplicates DB00224_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00224_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00224_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00224_p7.sdf

Formula	C₃₆H₄₈N₅O₄
MW	614.81
InChIKey	CBVCZFGXHXORBI-LVNXLFOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	93
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.24
logP	3.7387
PSA	119.23
MR	183.584
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.17449
PM7_Total_Energy_ev	-7176.74834
PM7_Electronic_Energy_ev	-85355.50544
PM7_Dipole_Debye	4.22271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.604
PM7_LUMO_Energy_ev	-2.95
PM7_COSMO_Area_square_ang	598.68
PM7_COSMO_Volue_cubic_ang	783.83
PM7_Electron_Affinity_ev	2.95
PM7_Ionization_Energy_ev	11.604
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-7.277
PM7_Electronigativity_ev	7.277
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	6.119104344811648
OPENEYE_Name	(1~{S},2~{S},4~{R})-1-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-4-(3-pyridylmethyl)piperazin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2O)CC(C[NH+]4CCN(CC4C(=O)NC(C)(C)C)Cc5cccnc5)O
Canonical_SMILES	O[C@H](C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1
InChI	1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/p+1/fC36H48N5O4/h38-39,41H/q+1
InChI_3D	1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/p+1/t28-,29+,31+,32-,33+/m1/s1
AuxInfo	1/1/N:27,28,29,1,4,5,2,3,6,9,10,11,7,8,12,21,22,30,32,20,13,31,33,23,16,17,14,34,35,15,25,26,24,19,18,36,37,41,40,38,39,45,44,43,42/E:(1,2,3)(5,6)(10,11)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d5;d6;s6;;d7;d8s14;d9s10;s11d13;;;s14;;s21;;s15;s18s23;s20s24;;;;s16;s17;;;s19s30s32;s32s33;s27s28s29;d12s13;s21s23s31;s22s25s33;s18s36;s19s24;d18;d19;s26;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s40;s41;s44;s45;s39;/rC:12.9641,.0127,0;7.2774,5.3461,0;8.2227,5.0025,0;12.6253,-.9282,0;12.3232,.7803,0;-.8675,.4975,0;6.5036,4.7038,0;8.3941,4.0167,0;11.6354,-1.1032,0;11.3333,.6053,0;;-.8675,1.5027,0;.8675,1.5027,0;6.6844,3.7145,0;7.6309,3.3705,0;10.9844,-.3373,0;.8675,.4975,0;2.3342,-3.3456,0;8.8408,.2991,0;6.0649,2.9206,0;3.4635,-.0039,0;4.3332,-.5077,0;2.5939,-1.505,0;7.5963,2.364,0;3.4636,-2.0088,0;6.6283,2.0859,0;.0592,-4.6963,0;-.0593,-3.2871,0;1.4685,-4.5778,0;9.9997,-.5115,0;1.7328,-.0038,0;8.0302,-.8597,0;6.0608,-1.2079,0;9.015,-.6856,0;7.0455,-1.0338,0;.7046,-3.9325,0;0,2.0104,0;2.5981,-.505,0;4.3375,-1.5126,0;1.35,-3.1686,0;7.901,.6407,0;2.673,-4.2864,0;9.6066,.9423,0;5.0834,1.2638,0;7.2196,-2.0185,0;13.4565,.0998,0;7.1918,5.8387,0;8.606,5.3235,0;12.9474,-1.3106,0;12.4946,1.25,0;-1.3001,.2469,0;6.0336,4.8746,0;8.8642,3.8461,0;11.466,-1.5736,0;11.0129,.9891,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7051,3.2677,0;5.682,2.599,0;3.1419,.379,0;3.7851,.379,0;4.504,-.0378,0;4.8258,-.5933,0;2.4218,-1.9744,0;2.1018,-1.4166,0;8.0951,2.3991,0;3.783,-2.3935,0;6.8158,1.6224,0;.4412,-5.019,0;-.3227,-4.3737,0;-.2634,-5.0783,0;-.3819,-3.669,0;.2634,-2.9052,0;-.4412,-2.9644,0;1.7912,-4.1959,0;1.1458,-4.9598,0;1.8504,-4.9005,0;10.0868,-1.0038,0;9.9126,-.0191,0;1.9834,.4289,0;1.4822,-.4364,0;8.1173,-1.3521,0;7.9432,-.3673,0;6.1479,-1.7003,0;5.9737,-.7156,0;9.102,-1.1779,0;6.9585,-.5415,0;1.1806,-2.6982,0;7.5181,.3191,0;4.6593,1.5286,0;7.6896,-2.1893,0;4.5069,-1.9831,0;
Duplicates	DB00224_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00224_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00224_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00224_p7.sdf