CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06645_p7 (5979)

Formula C₃₁H₄₃N₆O₃

MW 547.72

InChIKey VQPFSIRUEPQQPP-NUWRSJDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.96

logP 2.331

PSA 116.39

MR 162.298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.71212

PM7_Total_Energy_ev -6384.70981

PM7_Electronic_Energy_ev -74622.59433

PM7_Dipole_Debye 23.18121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.538

PM7_LUMO_Energy_ev -3.48

PM7_COSMO_Area_square_ang 486.73

PM7_COSMO_Volue_cubic_ang 711.17

PM7_Electron_Affinity_ev 3.48

PM7_Ionization_Energy_ev 10.538

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -7.009

PM7_Electronigativity_ev 7.009

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 6.960340181354491

OPENEYE_Name [2-[[(1~{R})-2-[(3~{R})-3-benzyl-3-[dimethylamino(methyl)carbamoyl]-1-piperidyl]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC2(CCCN(C2)C(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(C)(C)[NH3+])C(=O)N(C)N(C)C

Canonical_SMILES O=C(N1CCC[C@](C1)(Cc1ccccc1)C(=O)N(N(C)C)C)[C@H](NC(=O)C([NH3+])(C)C)Cc1c[nH]c2c1cccc2

InChI 1/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/p+1/fC31H43N6O3/h32,34H/q+1

InChI_3D 1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/p+1/t26-,31-/m1/s1

AuxInfo 1/1/N:23,24,26,27,25,1,3,4,2,5,18,7,8,6,9,19,20,29,28,10,21,12,13,11,14,30,16,17,15,31,22,34,32,35,37,36,33,39,40,38/E:(1,2)(3,4)(7,8)(12,13)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;s18;s18;;s15s19s21;;;;;;s12s22;s13;s16s29;s17s23s24;s10s14;s16s20s21;s31;s17s30;s15s25;s26s27s36;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s34;s34;s35;s34;/rC:8.947,6.4073,0;;7.9476,6.4432,0;9.4207,5.5266,0;0,1.0058,0;.868,-.4978,0;7.4166,5.5898,0;8.8897,4.6731,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;7.8849,4.7004,0;2.6938,-.3125,0;1.736,1.0058,0;8.0552,1.7115,0;4.9049,-.6456,0;5.2409,-2.1136,0;4.7349,2.7263,0;5.6869,3.0326,0;4.5259,1.7431,0;6.223,1.3823,0;6.432,2.3655,0;4.5988,-3.3737,0;6.501,-2.7557,0;7.4078,.1049,0;9.2629,-.6426,0;9.9102,.9639,0;7.3566,3.8514,0;3.0028,-1.2636,0;3.9538,-.9546,0;5.5499,-3.0647,0;2.6938,1.3169,0;5.2688,1.0661,0;5.8589,-4.0158,0;4.2628,-1.9057,0;8.1953,.7213,0;9.1228,.3476,0;8.8426,2.3278,0;5.648,-1.3148,0;5.9101,-1.3705,0;9.2112,6.8318,0;-.4327,-.2506,0;7.7127,6.8846,0;9.9205,5.5108,0;-.4337,1.2545,0;.8677,-.9978,0;6.9169,5.6078,0;9.1265,4.2328,0;.868,2.0138,0;3.7858,.5023,0;4.6663,3.2216,0;4.2353,2.7443,0;6.0806,3.3407,0;5.4526,3.4743,0;4.0627,1.9314,0;4.2592,1.3201,0;6.2945,.8874,0;6.7227,1.3658,0;4.4444,-2.8981,0;4.7533,-3.8492,0;4.1233,-3.5282,0;6.6555,-3.2313,0;6.3465,-2.2802,0;6.9765,-2.6012,0;7.0996,.4987,0;7.716,-.2888,0;7.0141,-.2033,0;8.7678,-.7126,0;9.7579,-.5725,0;9.3329,-1.1376,0;10.2184,.5702,0;9.602,1.3577,0;10.304,1.2721,0;6.932,4.1155,0;7.7811,3.5872,0;2.5272,-1.4181,0;3.1573,-1.7391,0;3.7994,-.4791,0;2.8483,1.7924,0;5.3834,-4.1703,0;6.3344,-3.8613,0;3.9282,-2.2772,0;6.0134,-4.4913,0;

Duplicates DB06645_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p7.sdf

Formula	C₃₁H₄₃N₆O₃
MW	547.72
InChIKey	VQPFSIRUEPQQPP-NUWRSJDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.96
logP	2.331
PSA	116.39
MR	162.298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.71212
PM7_Total_Energy_ev	-6384.70981
PM7_Electronic_Energy_ev	-74622.59433
PM7_Dipole_Debye	23.18121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.538
PM7_LUMO_Energy_ev	-3.48
PM7_COSMO_Area_square_ang	486.73
PM7_COSMO_Volue_cubic_ang	711.17
PM7_Electron_Affinity_ev	3.48
PM7_Ionization_Energy_ev	10.538
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-7.009
PM7_Electronigativity_ev	7.009
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	6.960340181354491
OPENEYE_Name	[2-[[(1~{R})-2-[(3~{R})-3-benzyl-3-[dimethylamino(methyl)carbamoyl]-1-piperidyl]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC2(CCCN(C2)C(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(C)(C)[NH3+])C(=O)N(C)N(C)C
Canonical_SMILES	O=C(N1CCC[C@](C1)(Cc1ccccc1)C(=O)N(N(C)C)C)[C@H](NC(=O)C([NH3+])(C)C)Cc1c[nH]c2c1cccc2
InChI	1/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/p+1/fC31H43N6O3/h32,34H/q+1
InChI_3D	1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/p+1/t26-,31-/m1/s1
AuxInfo	1/1/N:23,24,26,27,25,1,3,4,2,5,18,7,8,6,9,19,20,29,28,10,21,12,13,11,14,30,16,17,15,31,22,34,32,35,37,36,33,39,40,38/E:(1,2)(3,4)(7,8)(12,13)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;s18;s18;;s15s19s21;;;;;;s12s22;s13;s16s29;s17s23s24;s10s14;s16s20s21;s31;s17s30;s15s25;s26s27s36;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s34;s34;s35;s34;/rC:8.947,6.4073,0;;7.9476,6.4432,0;9.4207,5.5266,0;0,1.0058,0;.868,-.4978,0;7.4166,5.5898,0;8.8897,4.6731,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;7.8849,4.7004,0;2.6938,-.3125,0;1.736,1.0058,0;8.0552,1.7115,0;4.9049,-.6456,0;5.2409,-2.1136,0;4.7349,2.7263,0;5.6869,3.0326,0;4.5259,1.7431,0;6.223,1.3823,0;6.432,2.3655,0;4.5988,-3.3737,0;6.501,-2.7557,0;7.4078,.1049,0;9.2629,-.6426,0;9.9102,.9639,0;7.3566,3.8514,0;3.0028,-1.2636,0;3.9538,-.9546,0;5.5499,-3.0647,0;2.6938,1.3169,0;5.2688,1.0661,0;5.8589,-4.0158,0;4.2628,-1.9057,0;8.1953,.7213,0;9.1228,.3476,0;8.8426,2.3278,0;5.648,-1.3148,0;5.9101,-1.3705,0;9.2112,6.8318,0;-.4327,-.2506,0;7.7127,6.8846,0;9.9205,5.5108,0;-.4337,1.2545,0;.8677,-.9978,0;6.9169,5.6078,0;9.1265,4.2328,0;.868,2.0138,0;3.7858,.5023,0;4.6663,3.2216,0;4.2353,2.7443,0;6.0806,3.3407,0;5.4526,3.4743,0;4.0627,1.9314,0;4.2592,1.3201,0;6.2945,.8874,0;6.7227,1.3658,0;4.4444,-2.8981,0;4.7533,-3.8492,0;4.1233,-3.5282,0;6.6555,-3.2313,0;6.3465,-2.2802,0;6.9765,-2.6012,0;7.0996,.4987,0;7.716,-.2888,0;7.0141,-.2033,0;8.7678,-.7126,0;9.7579,-.5725,0;9.3329,-1.1376,0;10.2184,.5702,0;9.602,1.3577,0;10.304,1.2721,0;6.932,4.1155,0;7.7811,3.5872,0;2.5272,-1.4181,0;3.1573,-1.7391,0;3.7994,-.4791,0;2.8483,1.7924,0;5.3834,-4.1703,0;6.3344,-3.8613,0;3.9282,-2.2772,0;6.0134,-4.4913,0;
Duplicates	DB06645_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p7.sdf