CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06705_m2_s0_p7 (6028)

Formula C₃₃H₃₉N₃O₁₄P

MW 732.66

InChIKey NZLPWFTXPYJYSS-OWAXZKLNNA-I

Entry_Date 2023-09-01

Net_Charge -5

Number_Atoms 96

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 17

HB_Donor 7

HB_Acceptor 12

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -10.12

logP 0.3294

PSA 262.99

MR 180.604

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.5469

PM7_Total_Energy_ev -9442.02847

PM7_Electronic_Energy_ev -104821.09566

PM7_Dipole_Debye 55.73288

PM7_Point_Group C1

PM7_HOMO_Energy_ev 2.782

PM7_LUMO_Energy_ev 7.589

PM7_COSMO_Area_square_ang 629.91

PM7_COSMO_Volue_cubic_ang 873.79

PM7_Electron_Affinity_ev -7.589

PM7_Ionization_Energy_ev -2.782

PM7_Energy_Gap_ev 4.807

PM7_Global_Hardness_ev 2.4035

PM7_Global_Softness_ev 0.41605991262741837

PM7_Chemical_Potential_ev 5.1855

PM7_Electronigativity_ev -5.1855

PM7_Back_Donation_Energy_ev -0.600875

PM7_Electrophilicity_ev 5.5938028396089035

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

SMILES c1ccc(cc1)C2(CCC(CC2)OP(=O)([O-])OCC(C[NH+](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](C[N@H+](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-5/fC33H39N3O14P/h34H/q-5

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)/p+1/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-O-O-O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;4.6827,12.7975,0;4.6929,9.3335,0;-3.3071,9.31,0;-3.3172,12.7741,0;.682,13.0538,0;-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;4.1853,11.9301,0;4.1904,10.198,0;-2.8096,10.1775,0;-2.8147,11.9095,0;.6849,12.0538,0;2.6878,11.0596,0;1.6878,11.0567,0;-.3122,11.0508,0;-1.3092,10.0479,0;-1.3122,11.0479,0;3.6878,11.0626,0;-2.3122,11.045,0;.6878,11.0538,0;4.1802,13.6621,0;5.6929,9.3364,0;-2.8045,8.4454,0;-4.3172,12.7711,0;-.1855,13.5512,0;-.3034,8.0508,0;5.6827,12.8005,0;4.1954,8.466,0;-4.3071,9.307,0;-2.8198,13.6416,0;1.5465,13.5563,0;-2.3034,8.045,0;-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;4.619,11.6813,0;3.7515,12.1788,0;3.7581,9.9467,0;4.6226,10.4493,0;-3.2434,10.4262,0;-2.3759,9.9287,0;-2.3824,12.1608,0;-3.247,11.6582,0;1.1849,12.0552,0;.1849,12.0523,0;2.6864,11.5596,0;2.6893,10.5596,0;1.6893,10.5567,0;1.6864,11.5567,0;-.3136,11.5508,0;-.3107,10.5508,0;-.8092,10.0494,0;-1.8092,10.0464,0;-1.3136,11.5479,0;.6893,10.5538,0;

Duplicates DB06705_m2_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p7.sdf

Formula	C₃₃H₃₉N₃O₁₄P
MW	732.66
InChIKey	NZLPWFTXPYJYSS-OWAXZKLNNA-I
Entry_Date	2023-09-01
Net_Charge	-5
Number_Atoms	96
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	17
HB_Donor	7
HB_Acceptor	12
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-10.12
logP	0.3294
PSA	262.99
MR	180.604
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.5469
PM7_Total_Energy_ev	-9442.02847
PM7_Electronic_Energy_ev	-104821.09566
PM7_Dipole_Debye	55.73288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	2.782
PM7_LUMO_Energy_ev	7.589
PM7_COSMO_Area_square_ang	629.91
PM7_COSMO_Volue_cubic_ang	873.79
PM7_Electron_Affinity_ev	-7.589
PM7_Ionization_Energy_ev	-2.782
PM7_Energy_Gap_ev	4.807
PM7_Global_Hardness_ev	2.4035
PM7_Global_Softness_ev	0.41605991262741837
PM7_Chemical_Potential_ev	5.1855
PM7_Electronigativity_ev	-5.1855
PM7_Back_Donation_Energy_ev	-0.600875
PM7_Electrophilicity_ev	5.5938028396089035
OPENEYE_Name	2-[(~{R})-[(2~{R})-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexoxy)-oxido-phosphoryl]oxy-propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]ammonio]acetate
SMILES	c1ccc(cc1)C2(CCC(CC2)OP(=O)([O-])OCC(C[NH+](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](C[N@H+](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-5/fC33H39N3O14P/h34H/q-5
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)/p+1/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-O-O-O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;4.6827,12.7975,0;4.6929,9.3335,0;-3.3071,9.31,0;-3.3172,12.7741,0;.682,13.0538,0;-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;4.1853,11.9301,0;4.1904,10.198,0;-2.8096,10.1775,0;-2.8147,11.9095,0;.6849,12.0538,0;2.6878,11.0596,0;1.6878,11.0567,0;-.3122,11.0508,0;-1.3092,10.0479,0;-1.3122,11.0479,0;3.6878,11.0626,0;-2.3122,11.045,0;.6878,11.0538,0;4.1802,13.6621,0;5.6929,9.3364,0;-2.8045,8.4454,0;-4.3172,12.7711,0;-.1855,13.5512,0;-.3034,8.0508,0;5.6827,12.8005,0;4.1954,8.466,0;-4.3071,9.307,0;-2.8198,13.6416,0;1.5465,13.5563,0;-2.3034,8.045,0;-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;4.619,11.6813,0;3.7515,12.1788,0;3.7581,9.9467,0;4.6226,10.4493,0;-3.2434,10.4262,0;-2.3759,9.9287,0;-2.3824,12.1608,0;-3.247,11.6582,0;1.1849,12.0552,0;.1849,12.0523,0;2.6864,11.5596,0;2.6893,10.5596,0;1.6893,10.5567,0;1.6864,11.5567,0;-.3136,11.5508,0;-.3107,10.5508,0;-.8092,10.0494,0;-1.8092,10.0464,0;-1.3136,11.5479,0;.6893,10.5538,0;
Duplicates	DB06705_m2_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06705_m2_s0_p7.sdf