CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05695_p0 (5541)

Formula C₂₄H₂₅ClN₂O₂

MW 408.93

InChIKey PZUJQWHTIRWCID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.10638

PSA 65.28

MR 117.496

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.98259

PM7_Total_Energy_ev -4514.05136

PM7_Electronic_Energy_ev -39751.30131

PM7_Dipole_Debye 5.97618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 405.97

PM7_COSMO_Volue_cubic_ang 508.8

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 2.963440174326466

OPENEYE_Name 2-chloro-6-[(2~{R})-3-[[1,1-dimethyl-2-(2-naphthyl)ethyl]amino]-2-hydroxy-propoxy]benzonitrile

SMILES C(#N)c1c(cccc1Cl)OCC(CNC(C)(C)Cc2ccc3ccccc3c2)O

Canonical_SMILES N#Cc1c(cccc1Cl)OC[C@@H](CNC(Cc1ccc2c(c1)cccc2)(C)C)O

InChI 1/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3

InChI_3D 1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1

AuxInfo 1/0/N:18,19,2,3,4,5,6,10,9,8,7,11,20,1,21,22,15,13,14,23,12,17,16,24,29,25,26,27,28/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;;d7;d4;s4;;s1;d5s7;d6s11s13;s8d11;s9d12;d10s12;;;s15;;;s21s22;s18s19s20;t1;s21s24;s23;s16s22;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:7.705,8.075,0;;0,1.0057,0;4.6998,8.0697,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;5.2038,7.206,0;5.2009,8.9411,0;2.6012,1.5124,0;6.705,8.0762,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.2039,7.2048,0;6.206,8.9488,0;5.7055,1.1425,0;6.0712,2.5086,0;4.3394,1.5081,0;5.2048,3.7404,0;6.2043,5.4727,0;5.7046,4.6066,0;5.2053,2.0084,0;8.705,8.0737,0;4.705,2.8743,0;6.5707,4.1068,0;6.7041,6.3389,0;6.7046,9.8156,0;-.4327,-.2506,0;-.4337,1.2544,0;4.1998,8.0681,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;4.9546,6.7725,0;4.9489,9.3729,0;2.5999,2.0124,0;6.1385,1.3926,0;5.2726,.8924,0;5.9556,.7095,0;5.8211,2.9415,0;6.3213,2.0757,0;6.5041,2.7587,0;4.5895,1.0752,0;4.0893,1.9411,0;5.6379,3.4905,0;4.7717,3.9903,0;6.6374,5.2229,0;5.7713,5.7226,0;5.2715,4.8565,0;4.205,2.8741,0;7.0037,4.3569,0;

Duplicates DB05695_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05695_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05695_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05695_p0.sdf

Formula	C₂₄H₂₅ClN₂O₂
MW	408.93
InChIKey	PZUJQWHTIRWCID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.10638
PSA	65.28
MR	117.496
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.98259
PM7_Total_Energy_ev	-4514.05136
PM7_Electronic_Energy_ev	-39751.30131
PM7_Dipole_Debye	5.97618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	405.97
PM7_COSMO_Volue_cubic_ang	508.8
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	2.963440174326466
OPENEYE_Name	2-chloro-6-[(2~{R})-3-[[1,1-dimethyl-2-(2-naphthyl)ethyl]amino]-2-hydroxy-propoxy]benzonitrile
SMILES	C(#N)c1c(cccc1Cl)OCC(CNC(C)(C)Cc2ccc3ccccc3c2)O
Canonical_SMILES	N#Cc1c(cccc1Cl)OC[C@@H](CNC(Cc1ccc2c(c1)cccc2)(C)C)O
InChI	1/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3
InChI_3D	1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
AuxInfo	1/0/N:18,19,2,3,4,5,6,10,9,8,7,11,20,1,21,22,15,13,14,23,12,17,16,24,29,25,26,27,28/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;;d7;d4;s4;;s1;d5s7;d6s11s13;s8d11;s9d12;d10s12;;;s15;;;s21s22;s18s19s20;t1;s21s24;s23;s16s22;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:7.705,8.075,0;;0,1.0057,0;4.6998,8.0697,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;5.2038,7.206,0;5.2009,8.9411,0;2.6012,1.5124,0;6.705,8.0762,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.2039,7.2048,0;6.206,8.9488,0;5.7055,1.1425,0;6.0712,2.5086,0;4.3394,1.5081,0;5.2048,3.7404,0;6.2043,5.4727,0;5.7046,4.6066,0;5.2053,2.0084,0;8.705,8.0737,0;4.705,2.8743,0;6.5707,4.1068,0;6.7041,6.3389,0;6.7046,9.8156,0;-.4327,-.2506,0;-.4337,1.2544,0;4.1998,8.0681,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;4.9546,6.7725,0;4.9489,9.3729,0;2.5999,2.0124,0;6.1385,1.3926,0;5.2726,.8924,0;5.9556,.7095,0;5.8211,2.9415,0;6.3213,2.0757,0;6.5041,2.7587,0;4.5895,1.0752,0;4.0893,1.9411,0;5.6379,3.4905,0;4.7717,3.9903,0;6.6374,5.2229,0;5.7713,5.7226,0;5.2715,4.8565,0;4.205,2.8741,0;7.0037,4.3569,0;
Duplicates	DB05695_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05695_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05695_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05695_p0.sdf