CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01232_p0 (1447)

Formula C₃₈H₅₀N₆O₅

MW 670.85

InChIKey QWAXKHKRTORLEM-XITCGJNQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.2

logP 4.9033

PSA 166.75

MR 192.867

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.75364

PM7_Total_Energy_ev -7937.79339

PM7_Electronic_Energy_ev -98125.76925

PM7_Dipole_Debye 10.42324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -1.694

PM7_COSMO_Area_square_ang 608.64

PM7_COSMO_Volue_cubic_ang 850.97

PM7_Electron_Affinity_ev 1.694

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 6.764

PM7_Global_Hardness_ev 3.382

PM7_Global_Softness_ev 0.29568302779420463

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -0.8455

PM7_Electrophilicity_ev 3.809251330573625

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

SMILES c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n4

Canonical_SMILES NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2

InChI 1/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/f/h41-43H,39H2

InChI_3D 1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1

AuxInfo 1/1/N:29,30,31,1,3,4,20,21,2,5,8,9,6,22,23,10,7,11,32,24,33,25,34,13,12,27,28,14,15,36,35,26,37,18,16,19,17,38,41,39,44,42,43,40,49,47,45,48,46/E:(1,2,3)(5,6)(11,12)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;s15;;;;;s20;s20;s21;;;s17s24;s22s24;s23s25s27;;;;s13;s18;;s19s33;s32;s34s36;s29s30s31;s14d15;s25s26s34;s18;s16s35;s17s38;s19s36;d16;d17;d18;d19;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s41;s41;s42;s43;s44;s49;/rC:10.7069,1.245,0;;9.845,1.7521,0;10.7045,.245,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;8.9718,1.2542,0;9.8313,-.253,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;8.9605,.2491,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;5.0348,-3.6845,0;5.0948,3.2249,0;6.5809,.6189,0;-.1707,-3.9722,0;-.1707,-2.9633,0;.7,-4.4715,0;.7,-2.4537,0;2.4332,-4.4775,0;2.4418,-2.4597,0;3.3098,-3.9795,0;1.5664,-3.9722,0;1.5707,-2.9633,0;4.9798,-6.3297,0;4.3888,-5.0449,0;6.2646,-5.7387,0;7.4403,-.6178,0;5.5901,2.3562,0;4.8343,-2.1039,0;6.0855,1.4875,0;6.5716,-1.1132,0;5.703,-1.6085,0;5.3267,-5.3918,0;2.6125,1.5125,0;3.3141,-2.9708,0;5.5994,4.0882,0;5.2168,.9922,0;5.6736,-4.4539,0;6.0763,-.2445,0;4.3588,2.4968,0;5.3816,-2.7466,0;4.0948,3.2302,0;7.5809,.6135,0;6.1983,-2.4772,0;11.1412,1.4927,0;-.4326,-.2506,0;9.8484,2.2521,0;11.1365,-.0067,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;8.5409,1.5078,0;9.8301,-.753,0;.8707,2.0185,0;3.9121,-.2597,0;-.3408,-4.4424,0;-.6632,-3.8859,0;-.6629,-3.0511,0;-.3436,-2.4942,0;1.0216,-4.8544,0;.3792,-4.8551,0;.3778,-2.0713,0;1.0221,-2.0713,0;2.7523,-4.8625,0;2.1098,-4.8589,0;2.1211,-2.0761,0;2.7647,-2.078,0;3.478,-4.4504,0;1.134,-3.7211,0;2.0032,-3.2141,0;5.4488,-6.5032,0;4.5109,-6.1563,0;4.8064,-6.7987,0;4.2154,-5.5139,0;4.5622,-4.576,0;3.9198,-4.8715,0;6.4381,-5.2697,0;6.0912,-6.2076,0;6.7336,-5.9121,0;7.1926,-.1835,0;7.688,-1.0521,0;6.0245,2.6039,0;5.1558,2.1085,0;5.082,-2.5383,0;4.5866,-1.6696,0;6.5198,1.7352,0;6.8193,-1.5475,0;5.4553,-1.1742,0;5.3517,4.5226,0;6.0994,4.0856,0;5.2142,.4922,0;6.1664,-4.3696,0;5.5763,-.2418,0;6.6983,-2.4799,0;

Duplicates DB01232_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p0.sdf

Formula	C₃₈H₅₀N₆O₅
MW	670.85
InChIKey	QWAXKHKRTORLEM-XITCGJNQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.2
logP	4.9033
PSA	166.75
MR	192.867
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.75364
PM7_Total_Energy_ev	-7937.79339
PM7_Electronic_Energy_ev	-98125.76925
PM7_Dipole_Debye	10.42324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-1.694
PM7_COSMO_Area_square_ang	608.64
PM7_COSMO_Volue_cubic_ang	850.97
PM7_Electron_Affinity_ev	1.694
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	6.764
PM7_Global_Hardness_ev	3.382
PM7_Global_Softness_ev	0.29568302779420463
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-0.8455
PM7_Electrophilicity_ev	3.809251330573625
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide
SMILES	c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n4
Canonical_SMILES	NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2
InChI	1/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/f/h41-43H,39H2
InChI_3D	1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
AuxInfo	1/1/N:29,30,31,1,3,4,20,21,2,5,8,9,6,22,23,10,7,11,32,24,33,25,34,13,12,27,28,14,15,36,35,26,37,18,16,19,17,38,41,39,44,42,43,40,49,47,45,48,46/E:(1,2,3)(5,6)(11,12)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;s15;;;;;s20;s20;s21;;;s17s24;s22s24;s23s25s27;;;;s13;s18;;s19s33;s32;s34s36;s29s30s31;s14d15;s25s26s34;s18;s16s35;s17s38;s19s36;d16;d17;d18;d19;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s41;s41;s42;s43;s44;s49;/rC:10.7069,1.245,0;;9.845,1.7521,0;10.7045,.245,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;8.9718,1.2542,0;9.8313,-.253,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;8.9605,.2491,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;5.0348,-3.6845,0;5.0948,3.2249,0;6.5809,.6189,0;-.1707,-3.9722,0;-.1707,-2.9633,0;.7,-4.4715,0;.7,-2.4537,0;2.4332,-4.4775,0;2.4418,-2.4597,0;3.3098,-3.9795,0;1.5664,-3.9722,0;1.5707,-2.9633,0;4.9798,-6.3297,0;4.3888,-5.0449,0;6.2646,-5.7387,0;7.4403,-.6178,0;5.5901,2.3562,0;4.8343,-2.1039,0;6.0855,1.4875,0;6.5716,-1.1132,0;5.703,-1.6085,0;5.3267,-5.3918,0;2.6125,1.5125,0;3.3141,-2.9708,0;5.5994,4.0882,0;5.2168,.9922,0;5.6736,-4.4539,0;6.0763,-.2445,0;4.3588,2.4968,0;5.3816,-2.7466,0;4.0948,3.2302,0;7.5809,.6135,0;6.1983,-2.4772,0;11.1412,1.4927,0;-.4326,-.2506,0;9.8484,2.2521,0;11.1365,-.0067,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;8.5409,1.5078,0;9.8301,-.753,0;.8707,2.0185,0;3.9121,-.2597,0;-.3408,-4.4424,0;-.6632,-3.8859,0;-.6629,-3.0511,0;-.3436,-2.4942,0;1.0216,-4.8544,0;.3792,-4.8551,0;.3778,-2.0713,0;1.0221,-2.0713,0;2.7523,-4.8625,0;2.1098,-4.8589,0;2.1211,-2.0761,0;2.7647,-2.078,0;3.478,-4.4504,0;1.134,-3.7211,0;2.0032,-3.2141,0;5.4488,-6.5032,0;4.5109,-6.1563,0;4.8064,-6.7987,0;4.2154,-5.5139,0;4.5622,-4.576,0;3.9198,-4.8715,0;6.4381,-5.2697,0;6.0912,-6.2076,0;6.7336,-5.9121,0;7.1926,-.1835,0;7.688,-1.0521,0;6.0245,2.6039,0;5.1558,2.1085,0;5.082,-2.5383,0;4.5866,-1.6696,0;6.5198,1.7352,0;6.8193,-1.5475,0;5.4553,-1.1742,0;5.3517,4.5226,0;6.0994,4.0856,0;5.2142,.4922,0;6.1664,-4.3696,0;5.5763,-.2418,0;6.6983,-2.4799,0;
Duplicates	DB01232_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p0.sdf