CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12002_p0 (9733)

Formula C₂₇H₃₂Cl₂N₂O₇

MW 567.47

InChIKey HVTUHSABWJPWNK-WEFFJWEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

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 3.14

logP 4.1332

PSA 117.56

MR 147.084

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.13011

PM7_Total_Energy_ev -6721.75676

PM7_Electronic_Energy_ev -66260.7369

PM7_Dipole_Debye 5.57421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 502.46

PM7_COSMO_Volue_cubic_ang 654.14

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 3.0277083032490975

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

SMILES c1cc(cc2c1OC3(C2)CCN(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](CN1CC[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/h30,34H

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)/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:21,22,23,2,1,16,17,18,19,4,3,5,15,24,25,7,11,26,6,12,8,9,10,13,14,27,20,37,38,29,28,34,30,33,31,35,36,32/E:(1,2)(6,7)(8,9)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/rC:-4.4414,-.9778,0;-5.309,-.471,0;5.9946,-1.7613,0;-4.4312,1.0428,0;3.9894,-1.7491,0;5.496,-.8885,0;-3.5581,.5304,0;-3.5649,-.4846,0;4.496,-.8868,0;4.488,-2.6219,0;-5.3039,.5392,0;5.4931,-2.6325,0;5.9987,-.0241,0;4.5884,-5.8704,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.0078,.0085,0;3.2252,-5.494,0;4.9648,-4.5071,0;7.5015,.8372,0;1,-.0046,0;3,-.0139,0;2,-.0092,0;4.095,-5.0006,0;;6.9987,-.0272,0;5.5015,.8435,0;4.0819,-6.7326,0;-2.6016,-.8047,0;5.5884,-5.8779,0;2.0046,.9908,0;4,-.0185,0;3.6016,-4.1308,0;-6.1686,1.0415,0;5.9891,-3.5008,0;-4.4454,-1.4778,0;-5.7433,-.7188,0;6.4946,-1.7622,0;-4.4294,1.5428,0;3.4894,-1.746,0;-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;3.4719,-5.9289,0;2.9785,-5.0591,0;2.7903,-5.7407,0;4.7181,-4.0722,0;5.2115,-4.942,0;5.3997,-4.2604,0;7.9337,.5858,0;7.0692,1.0886,0;7.7528,1.2694,0;.9977,-.5046,0;1.0023,.4954,0;3.0023,.4861,0;2.9977,-.5138,0;1.9977,-.5092,0;7.2473,-.461,0;5.8351,-6.3128,0;1.5727,1.2428,0;

Duplicates DB12002_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p0.sdf

Formula	C₂₇H₃₂Cl₂N₂O₇
MW	567.47
InChIKey	HVTUHSABWJPWNK-WEFFJWEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
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	3.14
logP	4.1332
PSA	117.56
MR	147.084
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.13011
PM7_Total_Energy_ev	-6721.75676
PM7_Electronic_Energy_ev	-66260.7369
PM7_Dipole_Debye	5.57421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	502.46
PM7_COSMO_Volue_cubic_ang	654.14
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	3.0277083032490975
OPENEYE_Name	2-[2-chloro-5-[(2~{S})-3-(5-chlorospiro[3~{H}-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-propoxy]-4-(methylcarbamoyl)phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(cc2c1OC3(C2)CCN(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](CN1CC[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/h30,34H
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)/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:21,22,23,2,1,16,17,18,19,4,3,5,15,24,25,7,11,26,6,12,8,9,10,13,14,27,20,37,38,29,28,34,30,33,31,35,36,32/E:(1,2)(6,7)(8,9)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/rC:-4.4414,-.9778,0;-5.309,-.471,0;5.9946,-1.7613,0;-4.4312,1.0428,0;3.9894,-1.7491,0;5.496,-.8885,0;-3.5581,.5304,0;-3.5649,-.4846,0;4.496,-.8868,0;4.488,-2.6219,0;-5.3039,.5392,0;5.4931,-2.6325,0;5.9987,-.0241,0;4.5884,-5.8704,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.0078,.0085,0;3.2252,-5.494,0;4.9648,-4.5071,0;7.5015,.8372,0;1,-.0046,0;3,-.0139,0;2,-.0092,0;4.095,-5.0006,0;;6.9987,-.0272,0;5.5015,.8435,0;4.0819,-6.7326,0;-2.6016,-.8047,0;5.5884,-5.8779,0;2.0046,.9908,0;4,-.0185,0;3.6016,-4.1308,0;-6.1686,1.0415,0;5.9891,-3.5008,0;-4.4454,-1.4778,0;-5.7433,-.7188,0;6.4946,-1.7622,0;-4.4294,1.5428,0;3.4894,-1.746,0;-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;3.4719,-5.9289,0;2.9785,-5.0591,0;2.7903,-5.7407,0;4.7181,-4.0722,0;5.2115,-4.942,0;5.3997,-4.2604,0;7.9337,.5858,0;7.0692,1.0886,0;7.7528,1.2694,0;.9977,-.5046,0;1.0023,.4954,0;3.0023,.4861,0;2.9977,-.5138,0;1.9977,-.5092,0;7.2473,-.461,0;5.8351,-6.3128,0;1.5727,1.2428,0;
Duplicates	DB12002_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12002_p0.sdf