CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00492_s0 (522)

Formula C₃₀H₄₆NO₇P

MW 563.67

InChIKey BIDNLKIUORFRQP-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.09

logP 6.0592

PSA 120.02

MR 157.557

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.41885

PM7_Total_Energy_ev -6738.19773

PM7_Electronic_Energy_ev -70065.78493

PM7_Dipole_Debye 6.99705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev 0.048

PM7_COSMO_Area_square_ang 574.75

PM7_COSMO_Volue_cubic_ang 712.5

PM7_Electron_Affinity_ev -0.048

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.2849969188725754

OPENEYE_Name (2~{S},4~{S})-4-cyclohexyl-1-[2-[[(1~{S})-2-methyl-1-propanoyloxy-propoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)CCCCP(=O)(CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)OC(C(C)C)OC(=O)CC

Canonical_SMILES CCC(=O)O[C@H](C(C)C)O[P@](=O)(CC(=O)N1C[C@@H](C[C@H]1C(=O)O)C1CCCCC1)CCCCc1ccccc1

InChI 1/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39+/m1/s1

AuxInfo 1/1/N:20,21,22,25,1,10,2,3,11,12,26,27,4,5,23,13,14,28,15,16,24,29,6,18,19,17,8,9,7,30,31,33,34,32,36,35,37,38,39/E:(2,3)(7,8)(9,10)(13,14)(16,17)(34,35)/F:20,21,22,25,1,10,2,3,11,12,26,27,4,5,23,13,14,28,15,16,24,29,6,18,19,17,8,9,7,30,31,33,34,36,32,35,37,38,39/E:(2,3)(7,8)(9,10)(13,14)(16,17)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s7s15;s13s14;s15s16s18;;;;s6;s8;s9s20;s23;s26;s27;s21s22;s29;s8s16s17;d7;d8;d9;;s7;s9s30;s30;s24s28d35s38;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s36;/rC:-7.3108,7.0359,0;-7.3122,6.0358,0;-6.447,7.5397,0;-6.4409,5.5346,0;-5.5757,7.0385,0;-5.5682,6.0333,0;-1.9056,.241,0;.4993,2.5426,0;-.2396,7.0056,0;3.9447,-1.9552,0;2.9543,-2.0937,0;4.3253,-1.0305,0;2.3383,-1.2994,0;3.7093,-.2361,0;;1.3133,.9518,0;-.3065,.9518,0;2.7127,-.3666,0;1.0015,0,0;.7578,8.7392,0;1.1285,5.6416,0;1.4966,4.2762,0;-4.7015,5.5347,0;-.3675,3.0413,0;.2591,7.8724,0;-3.8347,5.036,0;-2.9679,4.5373,0;-2.1011,4.0386,0;.6298,4.7749,0;-.237,5.2735,0;.5008,1.5426,0;-2.7143,.8292,0;1.3645,3.0439,0;-1.2396,7.004,0;-1.733,2.6732,0;-2.0108,-.7535,0;.2617,6.1403,0;-.7356,4.4067,0;-1.2343,3.54,0;-7.7442,7.2852,0;-7.7452,5.7858,0;-6.4485,8.0397,0;-6.4416,5.0346,0;-5.1438,7.2904,0;4.4333,-2.0614,0;3.926,-2.4549,0;3.1081,-2.5695,0;2.5122,-2.3273,0;4.6616,-.6604,0;4.7479,-1.2978,0;2.0031,-1.6705,0;1.9142,-1.0346,0;3.5584,.2405,0;4.1521,-.0039,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;2.7329,.133,0;.9488,-.4972,0;.3244,8.9885,0;1.1911,8.4898,0;1.0071,9.1725,0;.6951,5.891,0;1.5619,5.3923,0;1.3778,6.075,0;1.2473,3.8428,0;1.746,4.7096,0;1.93,4.0268,0;-4.9508,5.1013,0;-4.4521,5.9681,0;-.6169,2.6079,0;-.1182,3.4747,0;-.1743,8.1217,0;.6925,7.623,0;-4.084,4.6026,0;-3.5853,5.4694,0;-3.2172,4.1039,0;-2.7185,4.9707,0;-2.3504,3.6052,0;-1.8518,4.472,0;.3805,4.3415,0;-.6703,5.5229,0;-2.4677,-.9566,0;

Duplicates DB00492_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00492_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00492_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00492_s0.sdf

Formula	C₃₀H₄₆NO₇P
MW	563.67
InChIKey	BIDNLKIUORFRQP-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.09
logP	6.0592
PSA	120.02
MR	157.557
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.41885
PM7_Total_Energy_ev	-6738.19773
PM7_Electronic_Energy_ev	-70065.78493
PM7_Dipole_Debye	6.99705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	0.048
PM7_COSMO_Area_square_ang	574.75
PM7_COSMO_Volue_cubic_ang	712.5
PM7_Electron_Affinity_ev	-0.048
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.2849969188725754
OPENEYE_Name	(2~{S},4~{S})-4-cyclohexyl-1-[2-[[(1~{S})-2-methyl-1-propanoyloxy-propoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)CCCCP(=O)(CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)OC(C(C)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@H](C(C)C)O[P@](=O)(CC(=O)N1C[C@@H](C[C@H]1C(=O)O)C1CCCCC1)CCCCc1ccccc1
InChI	1/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39+/m1/s1
AuxInfo	1/1/N:20,21,22,25,1,10,2,3,11,12,26,27,4,5,23,13,14,28,15,16,24,29,6,18,19,17,8,9,7,30,31,33,34,32,36,35,37,38,39/E:(2,3)(7,8)(9,10)(13,14)(16,17)(34,35)/F:20,21,22,25,1,10,2,3,11,12,26,27,4,5,23,13,14,28,15,16,24,29,6,18,19,17,8,9,7,30,31,33,34,36,32,35,37,38,39/E:(2,3)(7,8)(9,10)(13,14)(16,17)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s7s15;s13s14;s15s16s18;;;;s6;s8;s9s20;s23;s26;s27;s21s22;s29;s8s16s17;d7;d8;d9;;s7;s9s30;s30;s24s28d35s38;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s36;/rC:-7.3108,7.0359,0;-7.3122,6.0358,0;-6.447,7.5397,0;-6.4409,5.5346,0;-5.5757,7.0385,0;-5.5682,6.0333,0;-1.9056,.241,0;.4993,2.5426,0;-.2396,7.0056,0;3.9447,-1.9552,0;2.9543,-2.0937,0;4.3253,-1.0305,0;2.3383,-1.2994,0;3.7093,-.2361,0;;1.3133,.9518,0;-.3065,.9518,0;2.7127,-.3666,0;1.0015,0,0;.7578,8.7392,0;1.1285,5.6416,0;1.4966,4.2762,0;-4.7015,5.5347,0;-.3675,3.0413,0;.2591,7.8724,0;-3.8347,5.036,0;-2.9679,4.5373,0;-2.1011,4.0386,0;.6298,4.7749,0;-.237,5.2735,0;.5008,1.5426,0;-2.7143,.8292,0;1.3645,3.0439,0;-1.2396,7.004,0;-1.733,2.6732,0;-2.0108,-.7535,0;.2617,6.1403,0;-.7356,4.4067,0;-1.2343,3.54,0;-7.7442,7.2852,0;-7.7452,5.7858,0;-6.4485,8.0397,0;-6.4416,5.0346,0;-5.1438,7.2904,0;4.4333,-2.0614,0;3.926,-2.4549,0;3.1081,-2.5695,0;2.5122,-2.3273,0;4.6616,-.6604,0;4.7479,-1.2978,0;2.0031,-1.6705,0;1.9142,-1.0346,0;3.5584,.2405,0;4.1521,-.0039,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;2.7329,.133,0;.9488,-.4972,0;.3244,8.9885,0;1.1911,8.4898,0;1.0071,9.1725,0;.6951,5.891,0;1.5619,5.3923,0;1.3778,6.075,0;1.2473,3.8428,0;1.746,4.7096,0;1.93,4.0268,0;-4.9508,5.1013,0;-4.4521,5.9681,0;-.6169,2.6079,0;-.1182,3.4747,0;-.1743,8.1217,0;.6925,7.623,0;-4.084,4.6026,0;-3.5853,5.4694,0;-3.2172,4.1039,0;-2.7185,4.9707,0;-2.3504,3.6052,0;-1.8518,4.472,0;.3805,4.3415,0;-.6703,5.5229,0;-2.4677,-.9566,0;
Duplicates	DB00492_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00492_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00492_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00492_s0.sdf