CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12044 (9776)

Formula C₃₂H₂₇Cl₂N₃O₄

MW 588.49

InChIKey DNTVJEMGHBIUMW-IPBZMTRXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.83

logP 7.8904

PSA 93.45

MR 162.055

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.83507

PM7_Total_Energy_ev -6567.61938

PM7_Electronic_Energy_ev -64634.99927

PM7_Dipole_Debye 7.67037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 539.1

PM7_COSMO_Volue_cubic_ang 688.15

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 3.046901316642885

OPENEYE_Name 3-[[4-[(1~{S})-1-[3-(3,5-dichlorophenyl)-5-(6-methoxy-2-naphthyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

SMILES c1cc(cc2c1cc(cc2)OC)c3cc(nn3C(c4ccc(cc4)C(=O)NCCC(=O)O)C)c5cc(cc(c5)Cl)Cl

Canonical_SMILES COc1ccc2c(c1)ccc(c2)c1cc(nn1[C@H](c1ccc(cc1)C(=O)NCCC(=O)O)C)c1cc(Cl)cc(c1)Cl

InChI 1/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/f/h35,38H

InChI_3D 1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1

AuxInfo 1/1/N:28,29,6,7,4,5,1,3,2,8,30,31,9,11,12,10,13,14,32,20,19,15,16,17,18,22,23,21,24,25,27,26,40,41,35,33,34,37,38,36,39/E:(3,4)(5,6)(14,15)(26,27)(33,34)(38,39)/F:28,29,6,7,4,5,1,3,2,8,30,31,9,11,12,10,13,14,32,20,19,15,16,17,18,22,23,21,24,25,27,26,40,41,35,33,34,38,37,36,39/E:(3,4)(5,6)(14,15)(26,27)(33,34)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;;;;;s2s9;s1s10d15;s3d9;d11s12;s4d5;s6d7;s8d10;s11d13;d12s13;s14s18;d14s17;s19;;;;s27;s30;s20s28;d24;s25s32s33;s26s31;d26;d27;s27;s21s29;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s35;s38;/rC:3.1824,-1.5189,0;1.3574,-3.4508,0;2.5888,-.7072,0;5.1025,3.0888,0;5.6363,1.438,0;4.146,2.7796,0;4.6799,1.1287,0;1.9446,-4.2662,0;1.1816,-1.7238,0;3.3579,-3.2432,0;-1.4674,2.2382,0;-2.0054,.5886,0;-3.165,1.8792,0;;1.7653,-2.5378,0;2.7657,-2.434,0;1.5883,-.8097,0;-1.2577,1.2604,0;5.8428,2.4165,0;3.9299,1.7979,0;2.945,-4.1624,0;-2.4173,2.551,0;-2.9628,.8945,0;-.3065,.9518,0;1.0015,0,0;6.7943,2.7242,0;10.3909,2.9771,0;1.9571,2.211,0;3.1219,-5.8854,0;9.4394,2.6694,0;8.488,2.3617,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;7.5365,2.054,0;7.0035,3.702,0;10.6002,3.9549,0;11.1331,2.3069,0;3.5308,-4.9728,0;-2.6228,3.5297,0;-3.7067,.2262,0;3.6798,-1.4679,0;.86,-3.5017,0;2.792,-.2504,0;5.2078,3.5776,0;6.0079,1.1035,0;3.7759,3.1157,0;4.5767,.6395,0;1.74,-4.7224,0;.6841,-1.7746,0;3.8552,-3.191,0;-1.0955,2.5724,0;-1.9005,.0997,0;-3.6399,2.0356,0;-.2944,-.4041,0;2.4328,2.3648,0;1.4814,2.0571,0;1.8033,2.6867,0;2.6657,-5.681,0;3.5782,-6.0898,0;2.9175,-6.3417,0;9.2856,3.1451,0;9.5933,2.1936,0;8.3341,2.8374,0;8.6418,1.8859,0;2.4186,.7837,0;7.4318,1.5651,0;11.6089,2.4607,0;

Duplicates DB12044

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12044.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12044.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12044.sdf

Formula	C₃₂H₂₇Cl₂N₃O₄
MW	588.49
InChIKey	DNTVJEMGHBIUMW-IPBZMTRXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.83
logP	7.8904
PSA	93.45
MR	162.055
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.83507
PM7_Total_Energy_ev	-6567.61938
PM7_Electronic_Energy_ev	-64634.99927
PM7_Dipole_Debye	7.67037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	539.1
PM7_COSMO_Volue_cubic_ang	688.15
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	3.046901316642885
OPENEYE_Name	3-[[4-[(1~{S})-1-[3-(3,5-dichlorophenyl)-5-(6-methoxy-2-naphthyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILES	c1cc(cc2c1cc(cc2)OC)c3cc(nn3C(c4ccc(cc4)C(=O)NCCC(=O)O)C)c5cc(cc(c5)Cl)Cl
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)c1cc(nn1[C@H](c1ccc(cc1)C(=O)NCCC(=O)O)C)c1cc(Cl)cc(c1)Cl
InChI	1/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/f/h35,38H
InChI_3D	1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
AuxInfo	1/1/N:28,29,6,7,4,5,1,3,2,8,30,31,9,11,12,10,13,14,32,20,19,15,16,17,18,22,23,21,24,25,27,26,40,41,35,33,34,37,38,36,39/E:(3,4)(5,6)(14,15)(26,27)(33,34)(38,39)/F:28,29,6,7,4,5,1,3,2,8,30,31,9,11,12,10,13,14,32,20,19,15,16,17,18,22,23,21,24,25,27,26,40,41,35,33,34,38,37,36,39/E:(3,4)(5,6)(14,15)(26,27)(33,34)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;;;;;s2s9;s1s10d15;s3d9;d11s12;s4d5;s6d7;s8d10;s11d13;d12s13;s14s18;d14s17;s19;;;;s27;s30;s20s28;d24;s25s32s33;s26s31;d26;d27;s27;s21s29;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s35;s38;/rC:3.1824,-1.5189,0;1.3574,-3.4508,0;2.5888,-.7072,0;5.1025,3.0888,0;5.6363,1.438,0;4.146,2.7796,0;4.6799,1.1287,0;1.9446,-4.2662,0;1.1816,-1.7238,0;3.3579,-3.2432,0;-1.4674,2.2382,0;-2.0054,.5886,0;-3.165,1.8792,0;;1.7653,-2.5378,0;2.7657,-2.434,0;1.5883,-.8097,0;-1.2577,1.2604,0;5.8428,2.4165,0;3.9299,1.7979,0;2.945,-4.1624,0;-2.4173,2.551,0;-2.9628,.8945,0;-.3065,.9518,0;1.0015,0,0;6.7943,2.7242,0;10.3909,2.9771,0;1.9571,2.211,0;3.1219,-5.8854,0;9.4394,2.6694,0;8.488,2.3617,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;7.5365,2.054,0;7.0035,3.702,0;10.6002,3.9549,0;11.1331,2.3069,0;3.5308,-4.9728,0;-2.6228,3.5297,0;-3.7067,.2262,0;3.6798,-1.4679,0;.86,-3.5017,0;2.792,-.2504,0;5.2078,3.5776,0;6.0079,1.1035,0;3.7759,3.1157,0;4.5767,.6395,0;1.74,-4.7224,0;.6841,-1.7746,0;3.8552,-3.191,0;-1.0955,2.5724,0;-1.9005,.0997,0;-3.6399,2.0356,0;-.2944,-.4041,0;2.4328,2.3648,0;1.4814,2.0571,0;1.8033,2.6867,0;2.6657,-5.681,0;3.5782,-6.0898,0;2.9175,-6.3417,0;9.2856,3.1451,0;9.5933,2.1936,0;8.3341,2.8374,0;8.6418,1.8859,0;2.4186,.7837,0;7.4318,1.5651,0;11.6089,2.4607,0;
Duplicates	DB12044
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12044.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12044.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12044.sdf