CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12002_p7 (9734)

Formula C₂₇H₃₂Cl₂N₂O₇

MW 567.47

InChIKey HVTUHSABWJPWNK-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.63

logP 4.3474

PSA 118.76

MR 148.047

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.11464

PM7_Total_Energy_ev -6721.51185

PM7_Electronic_Energy_ev -68653.15704

PM7_Dipole_Debye 4.64697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 486.21

PM7_COSMO_Volue_cubic_ang 636.54

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.7393405306971905

OPENEYE_Name 2-[2-chloro-5-[(2~{S})-3-(5-chlorospiro[3~{H}-benzofuran-2,4'-piperidin-1-ium]-1'-yl)-2-hydroxy-propoxy]-4-(methylcarbamoyl)phenoxy]-2-methyl-propanoate

SMILES c1cc(cc2c1OC3(C2)CC[NH+](CC3)CC(COc4cc(c(cc4C(=O)NC)Cl)OC(C(=O)[O-])(C)C)O)Cl

Canonical_SMILES CNC(=O)c1cc(Cl)c(cc1OC[C@H](C[N@@H+]1CC[C@]2(CC1)Cc1c(O2)ccc(c1)Cl)O)OC(C(=O)O)(C)C

InChI 1/C27H32Cl2N2O7/c1-26(2,25(34)35)37-23-12-22(19(11-20(23)29)24(33)30-3)36-15-18(32)14-31-8-6-27(7-9-31)13-16-10-17(28)4-5-21(16)38-27/h4-5,10-12,18,32H,6-9,13-15H2,1-3H3,(H,30,33)(H,34,35)/f/h30-31H

InChI_3D 1S/C27H32Cl2N2O7/c1-26(2,25(34)35)37-23-12-22(19(11-20(23)29)24(33)30-3)36-15-18(32)14-31-8-6-27(7-9-31)13-16-10-17(28)4-5-21(16)38-27/h4-5,10-12,18,32H,6-9,13-15H2,1-3H3,(H,30,33)(H,34,35)/p+1/t18-/m0/s1

AuxInfo 1/1/N:21,22,23,2,1,16,17,18,19,4,3,5,15,24,25,7,11,26,6,12,8,9,10,13,14,27,20,37,38,29,28,34,30,31,33,35,36,32/E:(1,2)(6,7)(8,9)(34,35)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d7;d5s6;s5;s2d4;s3d10;s6;;s7;;;s16;s17;s15s16s17;;;;;;s24s25;s14s21s22;s18s19s24;s13s23;d13;d14;s8s20;s14;s26;s9s25;s10s27;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s34;s28;/rC:-4.4414,-.9778,0;-5.309,-.471,0;6.2996,2.9864,0;-4.4312,1.0428,0;4.7563,1.7062,0;5.3564,3.3341,0;-3.5581,.5304,0;-3.5649,-.4846,0;4.5896,2.6922,0;5.6994,1.3585,0;-5.3039,.5392,0;6.4759,1.9968,0;5.1854,4.3194,0;4.4499,-1.6417,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.0078,.0085,0;5.8579,-1.7749,0;4.5832,-.2338,0;5.7822,5.9454,0;1.3452,1.1193,0;2.8826,2.3985,0;2.1139,1.7589,0;5.2205,-1.0044,0;;5.9532,4.9601,0;4.2467,4.6639,0;4.6166,-2.6277,0;-2.6016,-.8047,0;3.5127,-1.293,0;1.4743,2.5276,0;3.6513,3.0382,0;5.9911,-.367,0;-6.1686,1.0415,0;7.4142,1.6509,0;-4.4454,-1.4778,0;-5.7433,-.7188,0;6.683,3.3073,0;-4.4294,1.5428,0;4.3715,1.387,0;-2.7896,1.2962,0;-2.1546,1.082,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;5.4726,-2.0936,0;6.2432,-1.4563,0;6.1765,-2.1602,0;4.9685,.0849,0;4.1979,-.5524,0;4.2645,.1515,0;6.2749,6.0309,0;5.2896,5.8599,0;5.6967,6.438,0;1.665,.735,0;1.0254,1.5037,0;2.5628,2.7829,0;3.2024,2.0142,0;2.4337,1.3746,0;6.4226,4.7878,0;.9815,2.4428,0;.3814,-.3233,0;

Duplicates DB12002_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p7.sdf

Formula	C₂₇H₃₂Cl₂N₂O₇
MW	567.47
InChIKey	HVTUHSABWJPWNK-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.63
logP	4.3474
PSA	118.76
MR	148.047
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.11464
PM7_Total_Energy_ev	-6721.51185
PM7_Electronic_Energy_ev	-68653.15704
PM7_Dipole_Debye	4.64697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	486.21
PM7_COSMO_Volue_cubic_ang	636.54
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.7393405306971905
OPENEYE_Name	2-[2-chloro-5-[(2~{S})-3-(5-chlorospiro[3~{H}-benzofuran-2,4'-piperidin-1-ium]-1'-yl)-2-hydroxy-propoxy]-4-(methylcarbamoyl)phenoxy]-2-methyl-propanoate
SMILES	c1cc(cc2c1OC3(C2)CC[NH+](CC3)CC(COc4cc(c(cc4C(=O)NC)Cl)OC(C(=O)[O-])(C)C)O)Cl
Canonical_SMILES	CNC(=O)c1cc(Cl)c(cc1OC[C@H](C[N@@H+]1CC[C@]2(CC1)Cc1c(O2)ccc(c1)Cl)O)OC(C(=O)O)(C)C
InChI	1/C27H32Cl2N2O7/c1-26(2,25(34)35)37-23-12-22(19(11-20(23)29)24(33)30-3)36-15-18(32)14-31-8-6-27(7-9-31)13-16-10-17(28)4-5-21(16)38-27/h4-5,10-12,18,32H,6-9,13-15H2,1-3H3,(H,30,33)(H,34,35)/f/h30-31H
InChI_3D	1S/C27H32Cl2N2O7/c1-26(2,25(34)35)37-23-12-22(19(11-20(23)29)24(33)30-3)36-15-18(32)14-31-8-6-27(7-9-31)13-16-10-17(28)4-5-21(16)38-27/h4-5,10-12,18,32H,6-9,13-15H2,1-3H3,(H,30,33)(H,34,35)/p+1/t18-/m0/s1
AuxInfo	1/1/N:21,22,23,2,1,16,17,18,19,4,3,5,15,24,25,7,11,26,6,12,8,9,10,13,14,27,20,37,38,29,28,34,30,31,33,35,36,32/E:(1,2)(6,7)(8,9)(34,35)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d7;d5s6;s5;s2d4;s3d10;s6;;s7;;;s16;s17;s15s16s17;;;;;;s24s25;s14s21s22;s18s19s24;s13s23;d13;d14;s8s20;s14;s26;s9s25;s10s27;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s34;s28;/rC:-4.4414,-.9778,0;-5.309,-.471,0;6.2996,2.9864,0;-4.4312,1.0428,0;4.7563,1.7062,0;5.3564,3.3341,0;-3.5581,.5304,0;-3.5649,-.4846,0;4.5896,2.6922,0;5.6994,1.3585,0;-5.3039,.5392,0;6.4759,1.9968,0;5.1854,4.3194,0;4.4499,-1.6417,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.0078,.0085,0;5.8579,-1.7749,0;4.5832,-.2338,0;5.7822,5.9454,0;1.3452,1.1193,0;2.8826,2.3985,0;2.1139,1.7589,0;5.2205,-1.0044,0;;5.9532,4.9601,0;4.2467,4.6639,0;4.6166,-2.6277,0;-2.6016,-.8047,0;3.5127,-1.293,0;1.4743,2.5276,0;3.6513,3.0382,0;5.9911,-.367,0;-6.1686,1.0415,0;7.4142,1.6509,0;-4.4454,-1.4778,0;-5.7433,-.7188,0;6.683,3.3073,0;-4.4294,1.5428,0;4.3715,1.387,0;-2.7896,1.2962,0;-2.1546,1.082,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;5.4726,-2.0936,0;6.2432,-1.4563,0;6.1765,-2.1602,0;4.9685,.0849,0;4.1979,-.5524,0;4.2645,.1515,0;6.2749,6.0309,0;5.2896,5.8599,0;5.6967,6.438,0;1.665,.735,0;1.0254,1.5037,0;2.5628,2.7829,0;3.2024,2.0142,0;2.4337,1.3746,0;6.4226,4.7878,0;.9815,2.4428,0;.3814,-.3233,0;
Duplicates	DB12002_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p7.sdf