CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06011_p0 (5625)

Formula C₃₂H₃₉N₉O₃

MW 597.72

InChIKey NVSWJKWHLUTHLP-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.33

logP 2.24788

PSA 151.21

MR 167.131

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.51632

PM7_Total_Energy_ev -7015.83713

PM7_Electronic_Energy_ev -81247.56126

PM7_Dipole_Debye 6.9975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 537.55

PM7_COSMO_Volue_cubic_ang 739.31

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.590792913811756

OPENEYE_Name 2-[(2~{S})-2-[[2-[(2~{S})-2-cyanopyrrolidin-1-yl]-2-oxo-ethyl]amino]propyl]-~{N}6,~{N}6,~{N}13,~{N}13-tetramethyl-2-(2~{H}-tetrazol-5-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

SMILES C(#N)C1CCCN1C(=O)CNC(C)CC2(c3ccc(cc3CCc4c2ccc(c4)C(=O)N(C)C)C(=O)N(C)C)c5nn[nH]n5

Canonical_SMILES N#C[C@@H]1CCCN1C(=O)CN[C@H](CC1(c2n[nH]nn2)c2ccc(cc2CCc2c1ccc(c2)C(=O)N(C)C)C(=O)N(C)C)C

InChI 1/C32H39N9O3/c1-20(34-19-28(42)41-14-6-7-25(41)18-33)17-32(31-35-37-38-36-31)26-12-10-23(29(43)39(2)3)15-21(26)8-9-22-16-24(11-13-27(22)32)30(44)40(4)5/h10-13,15-16,20,25,34H,6-9,14,17,19H2,1-5H3,(H,35,36,37,38)/f/h37H

InChI_3D 1S/C32H39N9O3/c1-20(34-19-28(42)41-14-6-7-25(41)18-33)17-32(31-35-37-38-36-31)26-12-10-23(29(43)39(2)3)15-21(26)8-9-22-16-24(11-13-27(22)32)30(44)40(4)5/h10-13,15-16,20,25,34H,6-9,14,17,19H2,1-5H3,(H,35,36,37,38)/t20-,25-/m0/s1

AuxInfo 1/1/N:25,26,27,28,29,20,21,18,19,2,3,4,5,22,6,7,31,1,30,32,12,13,8,9,23,10,11,17,15,16,14,24,33,39,34,35,36,37,40,41,38,44,42,43/E:(2,3,4,5)(8,9)(10,11)(12,13)(15,16)(21,22)(23,24)(26,27)(29,30)(35,36)(37,38)(39,40)(43,44)/F:25,26,27,28,29,20,21,18,19,2,3,4,5,22,6,7,31,1,30,32,12,13,8,9,23,10,11,17,15,16,14,24,33,39,35,34,37,36,40,41,38,44,42,43/E:(2,3,4,5)(8,9)(10,11)(12,13)(15,16)(21,22)(23,24)(26,27)(29,30)(39,40)(43,44)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s2d6;s3d7;s4;s5;s6d10;s7d11;;s8;s9;;s12;s13s18;;s20;s20;s1s21;s10s11s14;;;;;;s17;s24;s25s31;t1;s14;d14;d34;s35s36;s17s22s23;s30s32;s15s26s27;s16s28s29;d15;d16;d17;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;s39;/rC:.5475,-5.4714,0;-3.8671,-.8668,0;.4737,2.0322,0;-2.8956,-.5812,0;-.1582,1.2509,0;-4.3616,.8103,0;-.8853,3.1261,0;-4.6001,-.1711,0;.1102,2.9697,0;-2.665,.3998,0;-1.1464,1.404,0;-3.3979,1.0955,0;-1.51,2.3416,0;;-6.2787,-.6657,0;1.2083,4.3323,0;-.0626,-4.0992,0;-3.3068,2.104,0;-2.468,2.6559,0;2.5134,-3.8193,0;2.4277,-4.8171,0;1.5913,-3.4325,0;1.4527,-5.0463,0;-1.6646,.5401,0;-1.9912,-3.1957,0;-5.7892,-2.3272,0;-7.4728,-1.9204,0;-.1404,5.4192,0;1.4752,6.0437,0;-.4852,-3.1929,0;-1.817,-1.2033,0;-1.9041,-2.1995,0;-.3576,-5.8964,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;.9336,-4.1863,0;-.9079,-2.2866,0;-6.5136,-1.6378,0;.8477,5.2651,0;-7.0031,.0237,0;2.1963,4.1782,0;-.6361,-4.9183,0;-3.9844,-1.3528,0;.9677,1.955,0;-2.5324,-.9249,0;.0219,.7845,0;-4.7237,1.155,0;-1.0667,3.592,0;-3.8023,2.0372,0;-3.482,2.5723,0;-2.8287,3.0021,0;-2.2105,3.0845,0;3.0045,-3.9135,0;2.658,-3.3407,0;2.4902,-5.3132,0;2.9276,-4.8072,0;1.8328,-2.9946,0;1.1817,-3.1458,0;1.6171,-5.5186,0;-1.4931,-3.2392,0;-2.4893,-3.1521,0;-2.0348,-3.6938,0;-5.4445,-1.965,0;-6.1339,-2.6893,0;-5.427,-2.6719,0;-7.6141,-1.4408,0;-7.3315,-2.4,0;-7.9524,-2.0617,0;-.2174,4.9251,0;-.0633,5.9132,0;-.6344,5.4962,0;1.0859,6.3574,0;1.8645,5.7299,0;1.7889,6.433,0;-.9384,-3.4042,0;-.0321,-2.9815,0;-2.3151,-1.1597,0;-1.3189,-1.2468,0;-2.4022,-2.1559,0;2.0955,.1538,0;-.6211,-1.877,0;

Duplicates DB06011_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06011_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06011_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06011_p0.sdf

Formula	C₃₂H₃₉N₉O₃
MW	597.72
InChIKey	NVSWJKWHLUTHLP-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.33
logP	2.24788
PSA	151.21
MR	167.131
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.51632
PM7_Total_Energy_ev	-7015.83713
PM7_Electronic_Energy_ev	-81247.56126
PM7_Dipole_Debye	6.9975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	537.55
PM7_COSMO_Volue_cubic_ang	739.31
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.590792913811756
OPENEYE_Name	2-[(2~{S})-2-[[2-[(2~{S})-2-cyanopyrrolidin-1-yl]-2-oxo-ethyl]amino]propyl]-~{N}6,~{N}6,~{N}13,~{N}13-tetramethyl-2-(2~{H}-tetrazol-5-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILES	C(#N)C1CCCN1C(=O)CNC(C)CC2(c3ccc(cc3CCc4c2ccc(c4)C(=O)N(C)C)C(=O)N(C)C)c5nn[nH]n5
Canonical_SMILES	N#C[C@@H]1CCCN1C(=O)CN[C@H](CC1(c2n[nH]nn2)c2ccc(cc2CCc2c1ccc(c2)C(=O)N(C)C)C(=O)N(C)C)C
InChI	1/C32H39N9O3/c1-20(34-19-28(42)41-14-6-7-25(41)18-33)17-32(31-35-37-38-36-31)26-12-10-23(29(43)39(2)3)15-21(26)8-9-22-16-24(11-13-27(22)32)30(44)40(4)5/h10-13,15-16,20,25,34H,6-9,14,17,19H2,1-5H3,(H,35,36,37,38)/f/h37H
InChI_3D	1S/C32H39N9O3/c1-20(34-19-28(42)41-14-6-7-25(41)18-33)17-32(31-35-37-38-36-31)26-12-10-23(29(43)39(2)3)15-21(26)8-9-22-16-24(11-13-27(22)32)30(44)40(4)5/h10-13,15-16,20,25,34H,6-9,14,17,19H2,1-5H3,(H,35,36,37,38)/t20-,25-/m0/s1
AuxInfo	1/1/N:25,26,27,28,29,20,21,18,19,2,3,4,5,22,6,7,31,1,30,32,12,13,8,9,23,10,11,17,15,16,14,24,33,39,34,35,36,37,40,41,38,44,42,43/E:(2,3,4,5)(8,9)(10,11)(12,13)(15,16)(21,22)(23,24)(26,27)(29,30)(35,36)(37,38)(39,40)(43,44)/F:25,26,27,28,29,20,21,18,19,2,3,4,5,22,6,7,31,1,30,32,12,13,8,9,23,10,11,17,15,16,14,24,33,39,35,34,37,36,40,41,38,44,42,43/E:(2,3,4,5)(8,9)(10,11)(12,13)(15,16)(21,22)(23,24)(26,27)(29,30)(39,40)(43,44)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s2d6;s3d7;s4;s5;s6d10;s7d11;;s8;s9;;s12;s13s18;;s20;s20;s1s21;s10s11s14;;;;;;s17;s24;s25s31;t1;s14;d14;d34;s35s36;s17s22s23;s30s32;s15s26s27;s16s28s29;d15;d16;d17;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;s39;/rC:.5475,-5.4714,0;-3.8671,-.8668,0;.4737,2.0322,0;-2.8956,-.5812,0;-.1582,1.2509,0;-4.3616,.8103,0;-.8853,3.1261,0;-4.6001,-.1711,0;.1102,2.9697,0;-2.665,.3998,0;-1.1464,1.404,0;-3.3979,1.0955,0;-1.51,2.3416,0;;-6.2787,-.6657,0;1.2083,4.3323,0;-.0626,-4.0992,0;-3.3068,2.104,0;-2.468,2.6559,0;2.5134,-3.8193,0;2.4277,-4.8171,0;1.5913,-3.4325,0;1.4527,-5.0463,0;-1.6646,.5401,0;-1.9912,-3.1957,0;-5.7892,-2.3272,0;-7.4728,-1.9204,0;-.1404,5.4192,0;1.4752,6.0437,0;-.4852,-3.1929,0;-1.817,-1.2033,0;-1.9041,-2.1995,0;-.3576,-5.8964,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;.9336,-4.1863,0;-.9079,-2.2866,0;-6.5136,-1.6378,0;.8477,5.2651,0;-7.0031,.0237,0;2.1963,4.1782,0;-.6361,-4.9183,0;-3.9844,-1.3528,0;.9677,1.955,0;-2.5324,-.9249,0;.0219,.7845,0;-4.7237,1.155,0;-1.0667,3.592,0;-3.8023,2.0372,0;-3.482,2.5723,0;-2.8287,3.0021,0;-2.2105,3.0845,0;3.0045,-3.9135,0;2.658,-3.3407,0;2.4902,-5.3132,0;2.9276,-4.8072,0;1.8328,-2.9946,0;1.1817,-3.1458,0;1.6171,-5.5186,0;-1.4931,-3.2392,0;-2.4893,-3.1521,0;-2.0348,-3.6938,0;-5.4445,-1.965,0;-6.1339,-2.6893,0;-5.427,-2.6719,0;-7.6141,-1.4408,0;-7.3315,-2.4,0;-7.9524,-2.0617,0;-.2174,4.9251,0;-.0633,5.9132,0;-.6344,5.4962,0;1.0859,6.3574,0;1.8645,5.7299,0;1.7889,6.433,0;-.9384,-3.4042,0;-.0321,-2.9815,0;-2.3151,-1.1597,0;-1.3189,-1.2468,0;-2.4022,-2.1559,0;2.0955,.1538,0;-.6211,-1.877,0;
Duplicates	DB06011_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06011_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06011_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06011_p0.sdf