CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06705_m2_s0_p0 (6027)

Formula C₃₃H₃₈N₃O₁₄P

MW 731.65

InChIKey NZLPWFTXPYJYSS-XYMNILRXNA-H

Entry_Date 2023-09-01

Net_Charge -6

Number_Atoms 95

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 97

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 17

HB_Donor 6

HB_Acceptor 12

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -10.12

logP 1.7465

PSA 261.79

MR 179.346

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.81002

PM7_Total_Energy_ev -9420.58558

PM7_Electronic_Energy_ev -103358.78708

PM7_Dipole_Debye 58.42913

PM7_Point_Group C1

PM7_HOMO_Energy_ev 5.367

PM7_LUMO_Energy_ev 9.976

PM7_COSMO_Area_square_ang 641.07

PM7_COSMO_Volue_cubic_ang 867.38

PM7_Electron_Affinity_ev -9.976

PM7_Ionization_Energy_ev -5.367

PM7_Energy_Gap_ev 4.609

PM7_Global_Hardness_ev 2.3045

PM7_Global_Softness_ev 0.43393360815795184

PM7_Chemical_Potential_ev 7.6715

PM7_Electronigativity_ev -7.6715

PM7_Back_Donation_Energy_ev -0.576125

PM7_Electrophilicity_ev 12.768911314818833

OPENEYE_Name 2-[[(2~{R})-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexoxy)-oxido-phosphoryl]oxy-propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

SMILES c1ccc(cc1)C2(CCC(CC2)OP(=O)([O-])OCC(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c3ccccc3

Canonical_SMILES OC(=O)CN([C@H](CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)CO[P@@](=O)(OC1CCC(CC1)(c1ccccc1)c1ccccc1)O)CC(=O)O

InChI 1/C33H44N3O14P/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-6/fC33H38N3O14P/q-6

InChI_3D 1S/C33H44N3O14P/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t26-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,20,21,30,29,31,28,24,25,26,27,32,11,12,33,22,17,13,14,15,16,23,36,34,35,41,47,37,43,38,44,39,45,40,46,42,48,50,49,51/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)(21,22)(24,25)(29,30)(31,32)(37,38)(39,40,41,42)(43,44,45,46)(47,48)/gE:(2,3)(4,5)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-O-O-O-O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s18;s19;s18s19;s11s12s20s21;s13;s14;s15;s16;s17;;s29;;;s31s32;s24s25s29;s26s27s33;s28s30s31;s13;s14;s15;s16;s17;;d13;d14;d15;d16;d17;;s22;s32;s42d48s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:;3.7058,3.122,0;-.8675,.4975,0;.8675,.4975,0;3.3628,4.0614,0;3.0683,2.3515,0;-.8675,1.5027,0;.8675,1.5027,0;2.3722,4.232,0;2.0776,2.5222,0;0,2.0104,0;1.7246,3.4633,0;-6.8198,13.6298,0;-3.8249,15.3707,0;.6929,9.3217,0;.6827,12.7858,0;-4.3071,9.307,0;-1.6382,4.3585,0;-.3113,5.4764,0;-.9906,3.5898,0;.3363,4.7076,0;-1.2953,5.2979,0;0,3.7604,0;-5.8198,13.6327,0;-4.3223,14.5032,0;.1904,10.1863,0;.1853,11.9183,0;-3.8096,10.1745,0;-4.3172,12.7711,0;-3.8147,11.9066,0;-2.3122,11.045,0;-1.3092,10.0479,0;-1.3122,11.0479,0;-4.8198,13.6357,0;-.3122,11.0508,0;-3.3122,11.042,0;-7.3172,12.7623,0;-4.3274,16.2352,0;.1955,8.4542,0;1.6827,12.7887,0;-3.8045,8.4425,0;-2.3034,8.045,0;-7.3223,14.4944,0;-2.8249,15.3736,0;1.6929,9.3246,0;.1802,13.6504,0;-5.3071,9.3041,0;-.3034,8.0508,0;-1.3004,7.0479,0;-1.3063,9.0479,0;-1.3034,8.0479,0;0,-.5,0;4.1986,3.0371,0;-1.3001,.2469,0;1.3001,.2469,0;3.6833,4.4452,0;3.2418,1.8826,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2007,4.7017,0;1.7589,2.137,0;-2.0712,4.6085,0;-1.9592,3.9752,0;.121,5.7276,0;-.4841,5.9455,0;-1.4236,3.3398,0;-.8205,3.1196,0;.7708,4.4602,0;.6562,5.0919,0;-1.7878,5.3842,0;-5.8212,14.1327,0;-5.8183,13.1327,0;-3.8886,14.2544,0;-4.7561,14.7519,0;-.2419,9.935,0;.6226,10.4375,0;-.2485,12.167,0;.619,11.6696,0;-4.2434,10.4233,0;-3.3759,9.9258,0;-4.7495,12.5199,0;-3.885,13.0224,0;-3.3824,12.1578,0;-4.247,11.6553,0;-2.3107,10.545,0;-2.3136,11.545,0;-1.8092,10.0464,0;-.8092,10.0494,0;-1.3136,11.5479,0;

Duplicates DB06705_m2_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p0.sdf

Formula	C₃₃H₃₈N₃O₁₄P
MW	731.65
InChIKey	NZLPWFTXPYJYSS-XYMNILRXNA-H
Entry_Date	2023-09-01
Net_Charge	-6
Number_Atoms	95
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	97
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	17
HB_Donor	6
HB_Acceptor	12
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-10.12
logP	1.7465
PSA	261.79
MR	179.346
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.81002
PM7_Total_Energy_ev	-9420.58558
PM7_Electronic_Energy_ev	-103358.78708
PM7_Dipole_Debye	58.42913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	5.367
PM7_LUMO_Energy_ev	9.976
PM7_COSMO_Area_square_ang	641.07
PM7_COSMO_Volue_cubic_ang	867.38
PM7_Electron_Affinity_ev	-9.976
PM7_Ionization_Energy_ev	-5.367
PM7_Energy_Gap_ev	4.609
PM7_Global_Hardness_ev	2.3045
PM7_Global_Softness_ev	0.43393360815795184
PM7_Chemical_Potential_ev	7.6715
PM7_Electronigativity_ev	-7.6715
PM7_Back_Donation_Energy_ev	-0.576125
PM7_Electrophilicity_ev	12.768911314818833
OPENEYE_Name	2-[[(2~{R})-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexoxy)-oxido-phosphoryl]oxy-propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
SMILES	c1ccc(cc1)C2(CCC(CC2)OP(=O)([O-])OCC(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c3ccccc3
Canonical_SMILES	OC(=O)CN([C@H](CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)CO[P@@](=O)(OC1CCC(CC1)(c1ccccc1)c1ccccc1)O)CC(=O)O
InChI	1/C33H44N3O14P/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-6/fC33H38N3O14P/q-6
InChI_3D	1S/C33H44N3O14P/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t26-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,20,21,30,29,31,28,24,25,26,27,32,11,12,33,22,17,13,14,15,16,23,36,34,35,41,47,37,43,38,44,39,45,40,46,42,48,50,49,51/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)(21,22)(24,25)(29,30)(31,32)(37,38)(39,40,41,42)(43,44,45,46)(47,48)/gE:(2,3)(4,5)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-O-O-O-O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s18;s19;s18s19;s11s12s20s21;s13;s14;s15;s16;s17;;s29;;;s31s32;s24s25s29;s26s27s33;s28s30s31;s13;s14;s15;s16;s17;;d13;d14;d15;d16;d17;;s22;s32;s42d48s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:;3.7058,3.122,0;-.8675,.4975,0;.8675,.4975,0;3.3628,4.0614,0;3.0683,2.3515,0;-.8675,1.5027,0;.8675,1.5027,0;2.3722,4.232,0;2.0776,2.5222,0;0,2.0104,0;1.7246,3.4633,0;-6.8198,13.6298,0;-3.8249,15.3707,0;.6929,9.3217,0;.6827,12.7858,0;-4.3071,9.307,0;-1.6382,4.3585,0;-.3113,5.4764,0;-.9906,3.5898,0;.3363,4.7076,0;-1.2953,5.2979,0;0,3.7604,0;-5.8198,13.6327,0;-4.3223,14.5032,0;.1904,10.1863,0;.1853,11.9183,0;-3.8096,10.1745,0;-4.3172,12.7711,0;-3.8147,11.9066,0;-2.3122,11.045,0;-1.3092,10.0479,0;-1.3122,11.0479,0;-4.8198,13.6357,0;-.3122,11.0508,0;-3.3122,11.042,0;-7.3172,12.7623,0;-4.3274,16.2352,0;.1955,8.4542,0;1.6827,12.7887,0;-3.8045,8.4425,0;-2.3034,8.045,0;-7.3223,14.4944,0;-2.8249,15.3736,0;1.6929,9.3246,0;.1802,13.6504,0;-5.3071,9.3041,0;-.3034,8.0508,0;-1.3004,7.0479,0;-1.3063,9.0479,0;-1.3034,8.0479,0;0,-.5,0;4.1986,3.0371,0;-1.3001,.2469,0;1.3001,.2469,0;3.6833,4.4452,0;3.2418,1.8826,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2007,4.7017,0;1.7589,2.137,0;-2.0712,4.6085,0;-1.9592,3.9752,0;.121,5.7276,0;-.4841,5.9455,0;-1.4236,3.3398,0;-.8205,3.1196,0;.7708,4.4602,0;.6562,5.0919,0;-1.7878,5.3842,0;-5.8212,14.1327,0;-5.8183,13.1327,0;-3.8886,14.2544,0;-4.7561,14.7519,0;-.2419,9.935,0;.6226,10.4375,0;-.2485,12.167,0;.619,11.6696,0;-4.2434,10.4233,0;-3.3759,9.9258,0;-4.7495,12.5199,0;-3.885,13.0224,0;-3.3824,12.1578,0;-4.247,11.6553,0;-2.3107,10.545,0;-2.3136,11.545,0;-1.8092,10.0464,0;-.8092,10.0494,0;-1.3136,11.5479,0;
Duplicates	DB06705_m2_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p0.sdf