CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02155_p7 (2420)

Formula C₃₂H₃₇N₂O₇

MW 561.65

InChIKey XVLMXAUKCDSMMW-QOMJOEFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.24

logP 5.4922

PSA 138.77

MR 159.639

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.2983

PM7_Total_Energy_ev -6863.01222

PM7_Electronic_Energy_ev -67290.64735

PM7_Dipole_Debye 23.87354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.403

PM7_LUMO_Energy_ev -3.591

PM7_COSMO_Area_square_ang 569.74

PM7_COSMO_Volue_cubic_ang 676.72

PM7_Electron_Affinity_ev 3.591

PM7_Ionization_Energy_ev 10.403

PM7_Energy_Gap_ev 6.812

PM7_Global_Hardness_ev 3.406

PM7_Global_Softness_ev 0.29359953024075164

PM7_Chemical_Potential_ev -6.997

PM7_Electronigativity_ev 6.997

PM7_Back_Donation_Energy_ev -0.8515

PM7_Electrophilicity_ev 7.187024221961245

OPENEYE_Name [(3~{R},4~{R})-3-[[4-hydroxy-3-[(1~{S})-1-methylpropyl]benzoyl]amino]azepan-1-ium-4-yl] 4-(2-hydroxy-5-methoxy-benzoyl)benzoate

SMILES c1cc(ccc1C(=O)c2cc(ccc2O)OC)C(=O)OC3CCC[NH2+]CC3NC(=O)c4ccc(c(c4)C(C)CC)O

Canonical_SMILES CC[C@@H](c1cc(ccc1O)C(=O)N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1cc(OC)ccc1O)C

InChI 1/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/p+1/fC32H37N2O7/h33-34H/q+1

InChI_3D 1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/p+1/t19-,26+,29+/m0/s1

AuxInfo 1/1/N:28,29,30,31,22,23,1,2,3,4,5,7,6,8,24,9,10,25,32,11,12,13,16,15,14,26,18,17,27,19,20,21,33,34,39,38,35,36,37,40,41/E:(7,8)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;;;s1d2;s3d4;s5d9;s10;s9;s7d10;s8d14;s6d15;s11s14;s13;s12;;s22;s22;;s25;s23s26;;;;s28;s15s29s31;s24s25;s20s26;d19;d20;d21;s17;s18;s16s30;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s34;s38;s39;s33;/rC:5.2739,-2.121,0;4.5035,-3.6755,0;4.3733,-1.6746,0;3.6028,-3.2291,0;5.0326,2.3647,0;5.9419,2.7931,0;9.3995,-2.2243,0;9.4662,-3.2273,0;4.2931,3.9342,0;7.6683,-2.3395,0;5.3345,-3.1192,0;3.5332,-2.2264,0;4.2128,2.9374,0;7.735,-3.3424,0;5.2025,4.3626,0;8.5009,-1.7855,0;8.6343,-3.7915,0;6.0315,3.7943,0;6.9024,-3.8964,0;3.3082,2.5112,0;2.6372,-1.7823,0;-.6197,.7929,0;;-.3849,1.7722,0;1.4246,1.748,0;1.6419,.7688,0;1.0058,-.0072,0;3.3494,6.2675,0;6.3397,6.0267,0;7.5373,-.3463,0;4.3461,6.1873,0;5.3429,6.107,0;.5218,2.194,0;3.225,1.5147,0;6.9658,-4.8943,0;2.4868,3.0815,0;1.8046,-2.3362,0;8.7006,-4.7893,0;6.9361,4.2205,0;8.4345,-.7877,0;2.5738,-.7843,0;5.6906,-1.8447,0;4.5359,-4.1745,0;4.3431,-1.1755,0;3.1873,-3.5073,0;4.9903,1.8665,0;6.3518,2.5068,0;9.8146,-1.9456,0;9.9155,-3.4467,0;3.882,4.2188,0;7.22,-2.1181,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.9493,.3745,0;.89,-.4936,0;3.3895,6.7659,0;3.3092,5.7691,0;2.851,6.3077,0;6.2996,5.5284,0;6.3798,6.5251,0;6.8381,5.9866,0;7.3165,-.7949,0;7.758,.1024,0;7.0886,-.1255,0;4.306,5.6889,0;4.3863,6.6856,0;5.383,6.6054,0;.2149,2.5887,0;3.6357,1.2295,0;9.1493,-5.01,0;7.3468,3.9353,0;.8379,2.5814,0;

Duplicates DB02155_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02155_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02155_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02155_p7.sdf

Formula	C₃₂H₃₇N₂O₇
MW	561.65
InChIKey	XVLMXAUKCDSMMW-QOMJOEFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.24
logP	5.4922
PSA	138.77
MR	159.639
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.2983
PM7_Total_Energy_ev	-6863.01222
PM7_Electronic_Energy_ev	-67290.64735
PM7_Dipole_Debye	23.87354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.403
PM7_LUMO_Energy_ev	-3.591
PM7_COSMO_Area_square_ang	569.74
PM7_COSMO_Volue_cubic_ang	676.72
PM7_Electron_Affinity_ev	3.591
PM7_Ionization_Energy_ev	10.403
PM7_Energy_Gap_ev	6.812
PM7_Global_Hardness_ev	3.406
PM7_Global_Softness_ev	0.29359953024075164
PM7_Chemical_Potential_ev	-6.997
PM7_Electronigativity_ev	6.997
PM7_Back_Donation_Energy_ev	-0.8515
PM7_Electrophilicity_ev	7.187024221961245
OPENEYE_Name	[(3~{R},4~{R})-3-[[4-hydroxy-3-[(1~{S})-1-methylpropyl]benzoyl]amino]azepan-1-ium-4-yl] 4-(2-hydroxy-5-methoxy-benzoyl)benzoate
SMILES	c1cc(ccc1C(=O)c2cc(ccc2O)OC)C(=O)OC3CCC[NH2+]CC3NC(=O)c4ccc(c(c4)C(C)CC)O
Canonical_SMILES	CC[C@@H](c1cc(ccc1O)C(=O)N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1cc(OC)ccc1O)C
InChI	1/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/p+1/fC32H37N2O7/h33-34H/q+1
InChI_3D	1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/p+1/t19-,26+,29+/m0/s1
AuxInfo	1/1/N:28,29,30,31,22,23,1,2,3,4,5,7,6,8,24,9,10,25,32,11,12,13,16,15,14,26,18,17,27,19,20,21,33,34,39,38,35,36,37,40,41/E:(7,8)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;;;s1d2;s3d4;s5d9;s10;s9;s7d10;s8d14;s6d15;s11s14;s13;s12;;s22;s22;;s25;s23s26;;;;s28;s15s29s31;s24s25;s20s26;d19;d20;d21;s17;s18;s16s30;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s34;s38;s39;s33;/rC:5.2739,-2.121,0;4.5035,-3.6755,0;4.3733,-1.6746,0;3.6028,-3.2291,0;5.0326,2.3647,0;5.9419,2.7931,0;9.3995,-2.2243,0;9.4662,-3.2273,0;4.2931,3.9342,0;7.6683,-2.3395,0;5.3345,-3.1192,0;3.5332,-2.2264,0;4.2128,2.9374,0;7.735,-3.3424,0;5.2025,4.3626,0;8.5009,-1.7855,0;8.6343,-3.7915,0;6.0315,3.7943,0;6.9024,-3.8964,0;3.3082,2.5112,0;2.6372,-1.7823,0;-.6197,.7929,0;;-.3849,1.7722,0;1.4246,1.748,0;1.6419,.7688,0;1.0058,-.0072,0;3.3494,6.2675,0;6.3397,6.0267,0;7.5373,-.3463,0;4.3461,6.1873,0;5.3429,6.107,0;.5218,2.194,0;3.225,1.5147,0;6.9658,-4.8943,0;2.4868,3.0815,0;1.8046,-2.3362,0;8.7006,-4.7893,0;6.9361,4.2205,0;8.4345,-.7877,0;2.5738,-.7843,0;5.6906,-1.8447,0;4.5359,-4.1745,0;4.3431,-1.1755,0;3.1873,-3.5073,0;4.9903,1.8665,0;6.3518,2.5068,0;9.8146,-1.9456,0;9.9155,-3.4467,0;3.882,4.2188,0;7.22,-2.1181,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.9493,.3745,0;.89,-.4936,0;3.3895,6.7659,0;3.3092,5.7691,0;2.851,6.3077,0;6.2996,5.5284,0;6.3798,6.5251,0;6.8381,5.9866,0;7.3165,-.7949,0;7.758,.1024,0;7.0886,-.1255,0;4.306,5.6889,0;4.3863,6.6856,0;5.383,6.6054,0;.2149,2.5887,0;3.6357,1.2295,0;9.1493,-5.01,0;7.3468,3.9353,0;.8379,2.5814,0;
Duplicates	DB02155_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02155_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02155_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02155_p7.sdf