CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04016 (4314)

Formula C₄₀H₃₅N₂O₆P

MW 670.7

InChIKey XUJQPDQURBZEGJ-ZZNLRWNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7

logP 7.5626

PSA 125.03

MR 196.167

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.511

PM7_Total_Energy_ev -7706.67583

PM7_Electronic_Energy_ev -87912.74586

PM7_Dipole_Debye 9.71126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 582.86

PM7_COSMO_Volue_cubic_ang 787.42

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 7.107

PM7_Global_Hardness_ev 3.5535

PM7_Global_Softness_ev 0.28141269171239625

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.888375

PM7_Electrophilicity_ev 3.433046327564373

OPENEYE_Name [(1~{R})-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid

SMILES c1ccc2cc(ccc2c1)C(=O)N3CCC(CC3)N(C(=O)c4cc5ccccc5cc4C(=O)C(c6cccc7c6cccc7)P(=O)(O)O)C

Canonical_SMILES OP(=O)([C@H](c1cccc2c1cccc2)C(=O)c1cc2ccccc2cc1C(=O)N(C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)C)O

InChI 1/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/f/h46-47H

InChI_3D 1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1

AuxInfo 1/1/N:39,1,3,4,5,2,6,7,9,8,10,11,12,14,13,17,15,16,34,35,36,37,18,19,20,22,21,23,24,25,27,38,26,30,28,29,31,40,32,33,42,41,43,44,45,46,47,48,49/E:(19,20)(21,22)(46,47,48)/F:39,1,3,4,5,2,6,7,9,8,10,11,12,14,13,17,15,16,34,35,36,37,18,19,20,22,21,23,24,25,27,38,26,30,28,29,31,40,32,33,42,41,43,44,45,47,48,46,49/E:(19,20)(21,22)(46,47)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;d2;;s2;s1;s3;s4;s5;s6;d7;;d15;s7;;;;d8s14;d9s15;d10s18s22;d11s19;d12s20s24;d13s21;s16d18;d19;d20s28;d17s26;s28;s27;s29;;;s34;s35;s34s35;;s30s31;s32s36s37;s33s38s39;d31;d32;d33;;;;s40d46s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s39;s39;s40;s47;s48;/rC:4.1245,6.3903,0;9.2066,-3.2297,0;3.2534,6.8929,0;4.8239,-5.7583,0;3.8332,-5.9317,0;8.2154,-3.4004,0;8.6148,.1943,0;9.5499,-2.2899,0;4.1219,5.3898,0;2.3798,6.3949,0;5.1646,-4.8176,0;3.1834,-5.1644,0;7.5677,-2.6312,0;9.2564,-.579,0;3.2553,3.8857,0;2.386,3.3817,0;7.6239,.0224,0;1.5145,4.8931,0;4.8663,-3.1075,0;2.8856,-3.4569,0;8.9118,-1.5178,0;3.2563,4.8857,0;2.3859,5.3894,0;4.5243,-4.0472,0;3.5339,-4.2219,0;7.9209,-1.6897,0;1.5155,3.8854,0;4.2225,-2.3359,0;3.2321,-2.5106,0;7.2747,-.9229,0;4.5658,-1.3967,0;0,3.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7807,-2.281,0;5.5509,-1.2244,0;0,2.0104,0;1.1236,-1.3417,0;3.9241,-.6298,0;-.866,3.5104,0;2.4515,-.2296,0;6.3636,-.067,0;4.3935,-.4117,0;5.2063,.7457,0;5.3786,-.2394,0;4.5578,6.6398,0;9.5269,-3.6136,0;3.2547,7.3929,0;5.1453,-6.1413,0;3.663,-6.4019,0;8.0439,-3.87,0;8.7877,.6635,0;10.0426,-2.2052,0;4.5551,5.14,0;1.9467,6.6448,0;5.6571,-4.7315,0;2.6909,-5.2506,0;7.075,-2.716,0;9.7492,-.4942,0;3.6884,3.6358,0;2.3862,2.8817,0;7.3039,.4066,0;1.0821,5.1441,0;5.3589,-3.0213,0;2.3933,-3.5444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;5.637,-1.7169,0;4.0727,-.0282,0;5.5897,1.0666,0;

Duplicates DB04016

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04016.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04016.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04016.sdf

Formula	C₄₀H₃₅N₂O₆P
MW	670.7
InChIKey	XUJQPDQURBZEGJ-ZZNLRWNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7
logP	7.5626
PSA	125.03
MR	196.167
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.511
PM7_Total_Energy_ev	-7706.67583
PM7_Electronic_Energy_ev	-87912.74586
PM7_Dipole_Debye	9.71126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	582.86
PM7_COSMO_Volue_cubic_ang	787.42
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	7.107
PM7_Global_Hardness_ev	3.5535
PM7_Global_Softness_ev	0.28141269171239625
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.888375
PM7_Electrophilicity_ev	3.433046327564373
OPENEYE_Name	[(1~{R})-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid
SMILES	c1ccc2cc(ccc2c1)C(=O)N3CCC(CC3)N(C(=O)c4cc5ccccc5cc4C(=O)C(c6cccc7c6cccc7)P(=O)(O)O)C
Canonical_SMILES	OP(=O)([C@H](c1cccc2c1cccc2)C(=O)c1cc2ccccc2cc1C(=O)N(C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)C)O
InChI	1/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/f/h46-47H
InChI_3D	1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1
AuxInfo	1/1/N:39,1,3,4,5,2,6,7,9,8,10,11,12,14,13,17,15,16,34,35,36,37,18,19,20,22,21,23,24,25,27,38,26,30,28,29,31,40,32,33,42,41,43,44,45,46,47,48,49/E:(19,20)(21,22)(46,47,48)/F:39,1,3,4,5,2,6,7,9,8,10,11,12,14,13,17,15,16,34,35,36,37,18,19,20,22,21,23,24,25,27,38,26,30,28,29,31,40,32,33,42,41,43,44,45,47,48,46,49/E:(19,20)(21,22)(46,47)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;d2;;s2;s1;s3;s4;s5;s6;d7;;d15;s7;;;;d8s14;d9s15;d10s18s22;d11s19;d12s20s24;d13s21;s16d18;d19;d20s28;d17s26;s28;s27;s29;;;s34;s35;s34s35;;s30s31;s32s36s37;s33s38s39;d31;d32;d33;;;;s40d46s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s39;s39;s40;s47;s48;/rC:4.1245,6.3903,0;9.2066,-3.2297,0;3.2534,6.8929,0;4.8239,-5.7583,0;3.8332,-5.9317,0;8.2154,-3.4004,0;8.6148,.1943,0;9.5499,-2.2899,0;4.1219,5.3898,0;2.3798,6.3949,0;5.1646,-4.8176,0;3.1834,-5.1644,0;7.5677,-2.6312,0;9.2564,-.579,0;3.2553,3.8857,0;2.386,3.3817,0;7.6239,.0224,0;1.5145,4.8931,0;4.8663,-3.1075,0;2.8856,-3.4569,0;8.9118,-1.5178,0;3.2563,4.8857,0;2.3859,5.3894,0;4.5243,-4.0472,0;3.5339,-4.2219,0;7.9209,-1.6897,0;1.5155,3.8854,0;4.2225,-2.3359,0;3.2321,-2.5106,0;7.2747,-.9229,0;4.5658,-1.3967,0;0,3.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7807,-2.281,0;5.5509,-1.2244,0;0,2.0104,0;1.1236,-1.3417,0;3.9241,-.6298,0;-.866,3.5104,0;2.4515,-.2296,0;6.3636,-.067,0;4.3935,-.4117,0;5.2063,.7457,0;5.3786,-.2394,0;4.5578,6.6398,0;9.5269,-3.6136,0;3.2547,7.3929,0;5.1453,-6.1413,0;3.663,-6.4019,0;8.0439,-3.87,0;8.7877,.6635,0;10.0426,-2.2052,0;4.5551,5.14,0;1.9467,6.6448,0;5.6571,-4.7315,0;2.6909,-5.2506,0;7.075,-2.716,0;9.7492,-.4942,0;3.6884,3.6358,0;2.3862,2.8817,0;7.3039,.4066,0;1.0821,5.1441,0;5.3589,-3.0213,0;2.3933,-3.5444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;5.637,-1.7169,0;4.0727,-.0282,0;5.5897,1.0666,0;
Duplicates	DB04016
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04016.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04016.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04016.sdf