CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04612_p0 (4922)

Formula C₃₁H₄₂N₄O₄

MW 534.7

InChIKey QKPXPZYQPBWDHS-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.08

logP 4.4781

PSA 99.77

MR 155.434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.20807

PM7_Total_Energy_ev -6301.5268

PM7_Electronic_Energy_ev -70454.2171

PM7_Dipole_Debye 3.61756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev 0.155

PM7_COSMO_Area_square_ang 514.34

PM7_COSMO_Volue_cubic_ang 688.16

PM7_Electron_Affinity_ev -0.155

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -4.4355

PM7_Electronigativity_ev 4.4355

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 2.142866817340159

OPENEYE_Name (2~{S},4~{S})-1-[(2~{S})-3,3-dimethyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-~{N}-[(1~{R})-tetralin-1-yl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)OC2CC(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(C)NC)C(=O)NC3c4ccccc4CCC3

Canonical_SMILES CN[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)Oc1ccccc1)C

InChI 1/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/f/h33-34H

InChI_3D 1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1

AuxInfo 1/1/N:24,25,26,27,28,1,4,5,2,3,17,6,16,8,9,7,18,19,20,30,10,12,23,11,21,22,29,15,13,14,31,35,33,34,32,38,36,37,39/E:(2,3,4)(7,8)(14,15)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s16;s17;;;s11s18;s13s19;s19s20;;;;;;s14;s15s24;s25s26s27s29;s14s20s22;s13s21;s15s29;s28s30;d13;d14;d15;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s33;s34;s35;/rC:3.6383,-3.2312,0;-5.0374,3.0389,0;-4.0719,2.7575,0;2.6599,-3.0245,0;4.3108,-2.491,0;-5.7582,2.3451,0;-3.8273,1.7821,0;2.3508,-2.068,0;4.0017,-1.5345,0;-5.5235,1.3713,0;-4.5577,1.091,0;3.0202,-1.3182,0;-1.9056,.241,0;.4993,2.5426,0;-.1368,3.9077,0;-6.2451,.6788,0;-6.0078,-.2976,0;-5.0419,-.5778,0;;1.3133,.9518,0;-4.3134,.1184,0;-.3065,.9518,0;1.0015,0,0;.2271,5.2742,0;3.0951,4.0466,0;1.7285,4.4105,0;2.7311,2.68,0;-2.1394,5.6366,0;1.3645,3.0439,0;-.6381,4.7729,0;2.2298,3.5452,0;.5008,1.5426,0;-2.7143,.8292,0;.8632,3.9092,0;-1.1394,5.6382,0;-2.0108,-.7535,0;-.3675,3.0413,0;-.6355,3.0409,0;2.7127,-.3666,0;3.7921,-3.7069,0;-5.1569,3.5245,0;-3.7117,3.1043,0;2.3253,-3.396,0;4.7996,-2.5965,0;-6.2382,2.4851,0;-3.3472,1.6422,0;1.8616,-1.9647,0;4.338,-1.1645,0;-6.7029,.4778,0;-6.523,1.0945,0;-6.0621,-.7946,0;-6.5067,-.33,0;-4.6387,-.8735,0;-5.2628,-1.0264,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-4.035,-.2969,0;-.5571,1.3845,0;.9488,-.4972,0;.4778,4.8416,0;-.0235,5.7069,0;.6598,5.5249,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;2.1611,4.6612,0;1.2958,4.1598,0;1.4778,4.8431,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;-2.1402,6.1366,0;-2.1387,5.1366,0;-2.6394,5.6359,0;1.6152,2.6113,0;-1.0707,4.5223,0;-2.6617,1.3265,0;1.1125,4.3426,0;-.8901,6.0716,0;

Duplicates DB04612_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p0.sdf

Formula	C₃₁H₄₂N₄O₄
MW	534.7
InChIKey	QKPXPZYQPBWDHS-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.08
logP	4.4781
PSA	99.77
MR	155.434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.20807
PM7_Total_Energy_ev	-6301.5268
PM7_Electronic_Energy_ev	-70454.2171
PM7_Dipole_Debye	3.61756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	0.155
PM7_COSMO_Area_square_ang	514.34
PM7_COSMO_Volue_cubic_ang	688.16
PM7_Electron_Affinity_ev	-0.155
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-4.4355
PM7_Electronigativity_ev	4.4355
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	2.142866817340159
OPENEYE_Name	(2~{S},4~{S})-1-[(2~{S})-3,3-dimethyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-~{N}-[(1~{R})-tetralin-1-yl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)OC2CC(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(C)NC)C(=O)NC3c4ccccc4CCC3
Canonical_SMILES	CN[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)Oc1ccccc1)C
InChI	1/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/f/h33-34H
InChI_3D	1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
AuxInfo	1/1/N:24,25,26,27,28,1,4,5,2,3,17,6,16,8,9,7,18,19,20,30,10,12,23,11,21,22,29,15,13,14,31,35,33,34,32,38,36,37,39/E:(2,3,4)(7,8)(14,15)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s16;s17;;;s11s18;s13s19;s19s20;;;;;;s14;s15s24;s25s26s27s29;s14s20s22;s13s21;s15s29;s28s30;d13;d14;d15;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s33;s34;s35;/rC:3.6383,-3.2312,0;-5.0374,3.0389,0;-4.0719,2.7575,0;2.6599,-3.0245,0;4.3108,-2.491,0;-5.7582,2.3451,0;-3.8273,1.7821,0;2.3508,-2.068,0;4.0017,-1.5345,0;-5.5235,1.3713,0;-4.5577,1.091,0;3.0202,-1.3182,0;-1.9056,.241,0;.4993,2.5426,0;-.1368,3.9077,0;-6.2451,.6788,0;-6.0078,-.2976,0;-5.0419,-.5778,0;;1.3133,.9518,0;-4.3134,.1184,0;-.3065,.9518,0;1.0015,0,0;.2271,5.2742,0;3.0951,4.0466,0;1.7285,4.4105,0;2.7311,2.68,0;-2.1394,5.6366,0;1.3645,3.0439,0;-.6381,4.7729,0;2.2298,3.5452,0;.5008,1.5426,0;-2.7143,.8292,0;.8632,3.9092,0;-1.1394,5.6382,0;-2.0108,-.7535,0;-.3675,3.0413,0;-.6355,3.0409,0;2.7127,-.3666,0;3.7921,-3.7069,0;-5.1569,3.5245,0;-3.7117,3.1043,0;2.3253,-3.396,0;4.7996,-2.5965,0;-6.2382,2.4851,0;-3.3472,1.6422,0;1.8616,-1.9647,0;4.338,-1.1645,0;-6.7029,.4778,0;-6.523,1.0945,0;-6.0621,-.7946,0;-6.5067,-.33,0;-4.6387,-.8735,0;-5.2628,-1.0264,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-4.035,-.2969,0;-.5571,1.3845,0;.9488,-.4972,0;.4778,4.8416,0;-.0235,5.7069,0;.6598,5.5249,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;2.1611,4.6612,0;1.2958,4.1598,0;1.4778,4.8431,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;-2.1402,6.1366,0;-2.1387,5.1366,0;-2.6394,5.6359,0;1.6152,2.6113,0;-1.0707,4.5223,0;-2.6617,1.3265,0;1.1125,4.3426,0;-.8901,6.0716,0;
Duplicates	DB04612_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p0.sdf