CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12042_p0 (9773)

Formula C₃₇H₄₈N₄O₄S

MW 644.87

InChIKey YQYSVMKCMIUCHY-PHPSLVJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.43

logP 6.3452

PSA 128.01

MR 188.01

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.91038

PM7_Total_Energy_ev -7296.61856

PM7_Electronic_Energy_ev -87574.86869

PM7_Dipole_Debye 8.10773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 592.98

PM7_COSMO_Volue_cubic_ang 837.85

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 3.3179643161785615

OPENEYE_Name ~{N}-[1-[[(1~{R})-1-benzyl-2-oxo-2-[[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]methylamino]ethyl]carbamoyl]cyclopentyl]-6-methyl-benzothiophene-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NCC2CCN(CC2)CC3CCOCC3)NC(=O)C4(CCCC4)NC(=O)c5cc6ccc(cc6s5)C

Canonical_SMILES O=C([C@H](NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)cc(cc2)C)Cc1ccccc1)NCC1CCN(CC1)CC1CCOCC1

InChI 1/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/f/h38-40H

InChI_3D 1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1

AuxInfo 1/1/N:33,1,2,3,18,19,5,6,7,4,22,23,24,25,20,21,26,27,28,29,9,34,8,36,35,12,11,30,31,10,37,13,14,17,15,16,32,41,40,39,38,44,42,43,45,46/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4s8;d5s6;s7d9;s9d10;d8;s14;;;;s18;s18;s19;;;;;s22;s23;s24;s25;s22s23;s24s25;s16s20s21;s12;s11;s31;s30;s17s34;s26s27s35;s15s32;s16s37;s17s36;d15;d16;d17;s28s29;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s39;s40;s41;/rC:-3.5124,-3.913,0;-3.1722,-2.9726,0;-2.8726,-4.6815,0;7.8149,-6.4971,0;-2.1821,-2.799,0;-1.8825,-4.5079,0;8.5112,-5.7786,0;6.0091,-6.8243,0;7.2582,-4.5641,0;6.8433,-6.2601,0;-1.5322,-3.5658,0;8.2329,-4.812,0;6.5647,-5.2924,0;5.2147,-6.2051,0;4.2538,-6.4817,0;1.5498,-4.5483,0;1.4227,-3.0477,0;.6116,-7.3103,0;1.4596,-7.8434,0;.8542,-6.3388,0;2.2296,-7.1983,0;-.8675,.4975,0;.8675,.4975,0;-.3457,5.6988,0;.9845,4.5848,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,6.4694,0;1.6299,5.3555,0;;0,4.7604,0;1.852,-6.272,0;8.9289,-4.094,0;-.5473,-3.3931,0;0,3.0104,0;1.1236,-1.3417,0;.4377,-3.2204,0;0,2.0104,0;3.5337,-5.7879,0;.6104,-4.2054,0;1.7656,-2.1083,0;4.0129,-7.4523,0;2.3164,-3.9062,0;2.0647,-3.8144,0;1.2908,6.3017,0;5.5582,-5.2585,0;-4.0049,-3.9993,0;-3.4938,-2.5897,0;-3.0447,-5.1509,0;7.9535,-6.9775,0;-2.012,-2.3288,0;-1.5626,-4.8922,0;8.9963,-5.8997,0;5.9922,-7.324,0;7.1199,-4.0836,0;.3916,-7.7593,0;.142,-7.1388,0;1.8188,-8.1912,0;1.151,-8.2367,0;.3592,-6.2686,0;.8727,-5.8391,0;2.6706,-6.9627,0;2.5094,-7.6126,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,5.4475,0;-.6678,6.0812,0;1.4175,4.3348,0;.813,4.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,6.7182,0;.4684,6.9401,0;2.0636,5.6042,0;1.9509,4.9722,0;-.321,-.3833,0;-.4922,4.6726,0;9.2879,-4.442,0;8.5699,-3.746,0;9.2769,-3.7349,0;-.6336,-2.9006,0;-.4609,-3.8856,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3514,-2.7279,0;3.6541,-5.3026,0;.2271,-4.5264,0;2.2581,-2.022,0;

Duplicates DB12042_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p0.sdf

Formula	C₃₇H₄₈N₄O₄S
MW	644.87
InChIKey	YQYSVMKCMIUCHY-PHPSLVJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.43
logP	6.3452
PSA	128.01
MR	188.01
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.91038
PM7_Total_Energy_ev	-7296.61856
PM7_Electronic_Energy_ev	-87574.86869
PM7_Dipole_Debye	8.10773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	592.98
PM7_COSMO_Volue_cubic_ang	837.85
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	3.3179643161785615
OPENEYE_Name	~{N}-[1-[[(1~{R})-1-benzyl-2-oxo-2-[[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]methylamino]ethyl]carbamoyl]cyclopentyl]-6-methyl-benzothiophene-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NCC2CCN(CC2)CC3CCOCC3)NC(=O)C4(CCCC4)NC(=O)c5cc6ccc(cc6s5)C
Canonical_SMILES	O=C([C@H](NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)cc(cc2)C)Cc1ccccc1)NCC1CCN(CC1)CC1CCOCC1
InChI	1/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/f/h38-40H
InChI_3D	1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1
AuxInfo	1/1/N:33,1,2,3,18,19,5,6,7,4,22,23,24,25,20,21,26,27,28,29,9,34,8,36,35,12,11,30,31,10,37,13,14,17,15,16,32,41,40,39,38,44,42,43,45,46/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4s8;d5s6;s7d9;s9d10;d8;s14;;;;s18;s18;s19;;;;;s22;s23;s24;s25;s22s23;s24s25;s16s20s21;s12;s11;s31;s30;s17s34;s26s27s35;s15s32;s16s37;s17s36;d15;d16;d17;s28s29;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s39;s40;s41;/rC:-3.5124,-3.913,0;-3.1722,-2.9726,0;-2.8726,-4.6815,0;7.8149,-6.4971,0;-2.1821,-2.799,0;-1.8825,-4.5079,0;8.5112,-5.7786,0;6.0091,-6.8243,0;7.2582,-4.5641,0;6.8433,-6.2601,0;-1.5322,-3.5658,0;8.2329,-4.812,0;6.5647,-5.2924,0;5.2147,-6.2051,0;4.2538,-6.4817,0;1.5498,-4.5483,0;1.4227,-3.0477,0;.6116,-7.3103,0;1.4596,-7.8434,0;.8542,-6.3388,0;2.2296,-7.1983,0;-.8675,.4975,0;.8675,.4975,0;-.3457,5.6988,0;.9845,4.5848,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,6.4694,0;1.6299,5.3555,0;;0,4.7604,0;1.852,-6.272,0;8.9289,-4.094,0;-.5473,-3.3931,0;0,3.0104,0;1.1236,-1.3417,0;.4377,-3.2204,0;0,2.0104,0;3.5337,-5.7879,0;.6104,-4.2054,0;1.7656,-2.1083,0;4.0129,-7.4523,0;2.3164,-3.9062,0;2.0647,-3.8144,0;1.2908,6.3017,0;5.5582,-5.2585,0;-4.0049,-3.9993,0;-3.4938,-2.5897,0;-3.0447,-5.1509,0;7.9535,-6.9775,0;-2.012,-2.3288,0;-1.5626,-4.8922,0;8.9963,-5.8997,0;5.9922,-7.324,0;7.1199,-4.0836,0;.3916,-7.7593,0;.142,-7.1388,0;1.8188,-8.1912,0;1.151,-8.2367,0;.3592,-6.2686,0;.8727,-5.8391,0;2.6706,-6.9627,0;2.5094,-7.6126,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,5.4475,0;-.6678,6.0812,0;1.4175,4.3348,0;.813,4.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,6.7182,0;.4684,6.9401,0;2.0636,5.6042,0;1.9509,4.9722,0;-.321,-.3833,0;-.4922,4.6726,0;9.2879,-4.442,0;8.5699,-3.746,0;9.2769,-3.7349,0;-.6336,-2.9006,0;-.4609,-3.8856,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3514,-2.7279,0;3.6541,-5.3026,0;.2271,-4.5264,0;2.2581,-2.022,0;
Duplicates	DB12042_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p0.sdf