CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04612_p7 (4923)

Formula C₃₁H₄₃N₄O₄

MW 535.71

InChIKey QKPXPZYQPBWDHS-MRHAUMDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.08

logP 3.061

PSA 104.35

MR 156.692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.96156

PM7_Total_Energy_ev -6309.25548

PM7_Electronic_Energy_ev -71974.32479

PM7_Dipole_Debye 6.8715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.151

PM7_LUMO_Energy_ev -3.172

PM7_COSMO_Area_square_ang 501.42

PM7_COSMO_Volue_cubic_ang 691.63

PM7_Electron_Affinity_ev 3.172

PM7_Ionization_Energy_ev 11.151

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -7.1615

PM7_Electronigativity_ev 7.1615

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 6.427758146384258

OPENEYE_Name [(1~{S})-2-[[(1~{S})-2,2-dimethyl-1-[(2~{S},4~{S})-4-phenoxy-2-[[(1~{R})-tetralin-1-yl]carbamoyl]pyrrolidine-1-carbonyl]propyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)OC2CC(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(C)[NH2+]C)C(=O)NC3c4ccccc4CCC3

Canonical_SMILES C[NH2+][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)/p+1/fC31H43N4O4/h32-34H/q+1

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)/p+1/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:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:3.6383,-3.2312,0;-6.4823,-1.9672,0;-5.5153,-2.2435,0;2.6599,-3.0245,0;4.3108,-2.491,0;-6.7225,-.9959,0;-4.7886,-1.5485,0;2.3508,-2.068,0;4.0017,-1.5345,0;-6.005,-.2969,0;-5.0384,-.5745,0;3.0202,-1.3182,0;-1.9056,.241,0;.4993,2.5426,0;-.1368,3.9077,0;-6.2466,.6735,0;-5.5255,1.3733,0;-4.5589,1.0958,0;;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;-2.3686,3.7703,0;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;-1.5034,4.2716,0;-2.0108,-.7535,0;-.3675,3.0413,0;-.6355,3.0409,0;2.7127,-.3666,0;3.7921,-3.7069,0;-6.8421,-2.3143,0;-5.3953,-2.7289,0;2.3253,-3.396,0;4.7996,-2.5965,0;-7.2033,-.8587,0;-4.3078,-1.6859,0;1.8616,-1.9647,0;4.338,-1.1645,0;-6.5268,1.0876,0;-6.7033,.4699,0;-5.3066,1.8228,0;-5.9304,1.6666,0;-4.0601,1.1311,0;-4.5067,1.593,0;.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;-2.118,3.3376,0;-2.6193,4.2029,0;-2.8013,3.5196,0;1.6152,2.6113,0;-.8888,5.2055,0;-2.6617,1.3265,0;1.1125,4.3426,0;-1.2527,3.839,0;-1.754,4.7042,0;

Duplicates DB04612_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p7.sdf

Formula	C₃₁H₄₃N₄O₄
MW	535.71
InChIKey	QKPXPZYQPBWDHS-MRHAUMDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.08
logP	3.061
PSA	104.35
MR	156.692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.96156
PM7_Total_Energy_ev	-6309.25548
PM7_Electronic_Energy_ev	-71974.32479
PM7_Dipole_Debye	6.8715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.151
PM7_LUMO_Energy_ev	-3.172
PM7_COSMO_Area_square_ang	501.42
PM7_COSMO_Volue_cubic_ang	691.63
PM7_Electron_Affinity_ev	3.172
PM7_Ionization_Energy_ev	11.151
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-7.1615
PM7_Electronigativity_ev	7.1615
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	6.427758146384258
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-2,2-dimethyl-1-[(2~{S},4~{S})-4-phenoxy-2-[[(1~{R})-tetralin-1-yl]carbamoyl]pyrrolidine-1-carbonyl]propyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)OC2CC(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(C)[NH2+]C)C(=O)NC3c4ccccc4CCC3
Canonical_SMILES	C[NH2+][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)/p+1/fC31H43N4O4/h32-34H/q+1
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)/p+1/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:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:3.6383,-3.2312,0;-6.4823,-1.9672,0;-5.5153,-2.2435,0;2.6599,-3.0245,0;4.3108,-2.491,0;-6.7225,-.9959,0;-4.7886,-1.5485,0;2.3508,-2.068,0;4.0017,-1.5345,0;-6.005,-.2969,0;-5.0384,-.5745,0;3.0202,-1.3182,0;-1.9056,.241,0;.4993,2.5426,0;-.1368,3.9077,0;-6.2466,.6735,0;-5.5255,1.3733,0;-4.5589,1.0958,0;;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;-2.3686,3.7703,0;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;-1.5034,4.2716,0;-2.0108,-.7535,0;-.3675,3.0413,0;-.6355,3.0409,0;2.7127,-.3666,0;3.7921,-3.7069,0;-6.8421,-2.3143,0;-5.3953,-2.7289,0;2.3253,-3.396,0;4.7996,-2.5965,0;-7.2033,-.8587,0;-4.3078,-1.6859,0;1.8616,-1.9647,0;4.338,-1.1645,0;-6.5268,1.0876,0;-6.7033,.4699,0;-5.3066,1.8228,0;-5.9304,1.6666,0;-4.0601,1.1311,0;-4.5067,1.593,0;.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;-2.118,3.3376,0;-2.6193,4.2029,0;-2.8013,3.5196,0;1.6152,2.6113,0;-.8888,5.2055,0;-2.6617,1.3265,0;1.1125,4.3426,0;-1.2527,3.839,0;-1.754,4.7042,0;
Duplicates	DB04612_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04612_p7.sdf