CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06645_p0 (5978)

Formula C₃₁H₄₂N₆O₃

MW 546.71

InChIKey VQPFSIRUEPQQPP-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.96

logP 3.7481

PSA 114.77

MR 161.04

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.8217

PM7_Total_Energy_ev -6377.42572

PM7_Electronic_Energy_ev -74825.15779

PM7_Dipole_Debye 3.53628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 480.99

PM7_COSMO_Volue_cubic_ang 709.12

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 2.32991190648349

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

SMILES c1ccc(cc1)CC2(CCCN(C2)C(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(C)(C)N)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(N)(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)/f/h34H

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)/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:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.6737,-7.2078,0;;10.7096,-6.2084,0;9.793,-7.6815,0;0,1.0058,0;.868,-.4978,0;9.8561,-5.6774,0;8.9395,-7.1505,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;8.9667,-6.1457,0;2.6938,-.3125,0;1.736,1.0058,0;5.9778,-6.316,0;3.6207,-3.1657,0;2.1527,-3.5018,0;6.9927,-2.9957,0;7.2989,-3.9477,0;6.0095,-2.7867,0;5.6486,-4.4838,0;6.6319,-4.6928,0;.8927,-2.8597,0;1.5106,-4.7618,0;4.3713,-5.6686,0;3.6238,-7.5237,0;5.2303,-8.171,0;8.1177,-5.6174,0;3.0028,-1.2636,0;3.3117,-2.2146,0;1.2016,-3.8107,0;2.6938,1.3169,0;5.3325,-3.5296,0;.2506,-4.1197,0;2.3607,-2.5236,0;4.9877,-6.4561,0;4.6139,-7.3836,0;6.5942,-7.1034,0;2.9515,-3.9088,0;2.8958,-4.1709,0;11.0982,-7.472,0;-.4327,-.2506,0;11.151,-5.9735,0;9.7772,-8.1813,0;-.4337,1.2545,0;.8677,-.9978,0;9.8741,-5.1777,0;8.4992,-7.3873,0;.868,2.0138,0;3.7858,.5023,0;7.488,-2.9271,0;7.0106,-2.4961,0;7.6071,-4.3414,0;7.7406,-3.7134,0;6.1977,-2.3235,0;5.5865,-2.52,0;5.1538,-4.5553,0;5.6322,-4.9835,0;1.3682,-2.7052,0;.4171,-3.0141,0;.7382,-2.3841,0;1.0351,-4.9163,0;1.9861,-4.6073,0;1.6651,-5.2373,0;4.765,-5.3604,0;3.9776,-5.9768,0;4.0631,-5.2749,0;3.5537,-7.0286,0;3.6938,-8.0187,0;3.1287,-7.5937,0;4.8366,-8.4792,0;5.624,-7.8628,0;5.5385,-8.5648,0;8.3819,-5.1928,0;7.8535,-6.0419,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;-.121,-3.7851,0;.1466,-4.6088,0;1.9891,-2.189,0;

Duplicates DB06645_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p0.sdf

Formula	C₃₁H₄₂N₆O₃
MW	546.71
InChIKey	VQPFSIRUEPQQPP-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.96
logP	3.7481
PSA	114.77
MR	161.04
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.8217
PM7_Total_Energy_ev	-6377.42572
PM7_Electronic_Energy_ev	-74825.15779
PM7_Dipole_Debye	3.53628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	480.99
PM7_COSMO_Volue_cubic_ang	709.12
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	2.32991190648349
OPENEYE_Name	2-amino-~{N}-[(1~{R})-2-[(3~{R})-3-benzyl-3-[dimethylamino(methyl)carbamoyl]-1-piperidyl]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-2-methyl-propanamide
SMILES	c1ccc(cc1)CC2(CCCN(C2)C(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(C)(C)N)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(N)(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)/f/h34H
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)/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:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.6737,-7.2078,0;;10.7096,-6.2084,0;9.793,-7.6815,0;0,1.0058,0;.868,-.4978,0;9.8561,-5.6774,0;8.9395,-7.1505,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;8.9667,-6.1457,0;2.6938,-.3125,0;1.736,1.0058,0;5.9778,-6.316,0;3.6207,-3.1657,0;2.1527,-3.5018,0;6.9927,-2.9957,0;7.2989,-3.9477,0;6.0095,-2.7867,0;5.6486,-4.4838,0;6.6319,-4.6928,0;.8927,-2.8597,0;1.5106,-4.7618,0;4.3713,-5.6686,0;3.6238,-7.5237,0;5.2303,-8.171,0;8.1177,-5.6174,0;3.0028,-1.2636,0;3.3117,-2.2146,0;1.2016,-3.8107,0;2.6938,1.3169,0;5.3325,-3.5296,0;.2506,-4.1197,0;2.3607,-2.5236,0;4.9877,-6.4561,0;4.6139,-7.3836,0;6.5942,-7.1034,0;2.9515,-3.9088,0;2.8958,-4.1709,0;11.0982,-7.472,0;-.4327,-.2506,0;11.151,-5.9735,0;9.7772,-8.1813,0;-.4337,1.2545,0;.8677,-.9978,0;9.8741,-5.1777,0;8.4992,-7.3873,0;.868,2.0138,0;3.7858,.5023,0;7.488,-2.9271,0;7.0106,-2.4961,0;7.6071,-4.3414,0;7.7406,-3.7134,0;6.1977,-2.3235,0;5.5865,-2.52,0;5.1538,-4.5553,0;5.6322,-4.9835,0;1.3682,-2.7052,0;.4171,-3.0141,0;.7382,-2.3841,0;1.0351,-4.9163,0;1.9861,-4.6073,0;1.6651,-5.2373,0;4.765,-5.3604,0;3.9776,-5.9768,0;4.0631,-5.2749,0;3.5537,-7.0286,0;3.6938,-8.0187,0;3.1287,-7.5937,0;4.8366,-8.4792,0;5.624,-7.8628,0;5.5385,-8.5648,0;8.3819,-5.1928,0;7.8535,-6.0419,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;-.121,-3.7851,0;.1466,-4.6088,0;1.9891,-2.189,0;
Duplicates	DB06645_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06645_p0.sdf