CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00557_s0_p7 (598)

Formula C₂₁H₂₈ClN₂O₂

MW 375.92

InChIKey ZQDWXGKKHFNSQK-WQTLNXSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.1459

PSA 37.14

MR 114.079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.51862

PM7_Total_Energy_ev -4179.60759

PM7_Electronic_Energy_ev -34151.74225

PM7_Dipole_Debye 5.06327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.126

PM7_LUMO_Energy_ev -3.901

PM7_COSMO_Area_square_ang 411.76

PM7_COSMO_Volue_cubic_ang 470.63

PM7_Electron_Affinity_ev 3.901

PM7_Ionization_Energy_ev 12.126

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -8.0135

PM7_Electronigativity_ev 8.0135

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 7.8074385714285714

OPENEYE_Name 2-[2-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazin-4-ium-1-yl]ethoxy]ethanol

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(CC3)CCOCCO

Canonical_SMILES OCCOCCN1CC[NH+](CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1

InChI 1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+1/fC21H28ClN2O2/h24H/q+1

InChI_3D 1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+1/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,19,18,20,10,11,12,21,26,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;s17;;s19;s10s11;s13s14s17;s15s16s21;s19;s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s23;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;-1.3875,4.1894,0;1.0784,3.9785,0;2.6159,5.2737,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,-5.4976,0;.8674,-4.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-6.4976,0;.8674,-3.4976,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;1.3674,-5.4976,0;.3674,-5.4976,0;.3674,-4.4976,0;1.3674,-4.4976,0;-.6425,2.5289,0;1.3004,-6.7476,0;1.1895,1.895,0;

Duplicates DB00557_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p7.sdf

Formula	C₂₁H₂₈ClN₂O₂
MW	375.92
InChIKey	ZQDWXGKKHFNSQK-WQTLNXSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.1459
PSA	37.14
MR	114.079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.51862
PM7_Total_Energy_ev	-4179.60759
PM7_Electronic_Energy_ev	-34151.74225
PM7_Dipole_Debye	5.06327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.126
PM7_LUMO_Energy_ev	-3.901
PM7_COSMO_Area_square_ang	411.76
PM7_COSMO_Volue_cubic_ang	470.63
PM7_Electron_Affinity_ev	3.901
PM7_Ionization_Energy_ev	12.126
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-8.0135
PM7_Electronigativity_ev	8.0135
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	7.8074385714285714
OPENEYE_Name	2-[2-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazin-4-ium-1-yl]ethoxy]ethanol
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(CC3)CCOCCO
Canonical_SMILES	OCCOCCN1CC[NH+](CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1
InChI	1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+1/fC21H28ClN2O2/h24H/q+1
InChI_3D	1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+1/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,19,18,20,10,11,12,21,26,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;s17;;s19;s10s11;s13s14s17;s15s16s21;s19;s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s23;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;-1.3875,4.1894,0;1.0784,3.9785,0;2.6159,5.2737,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,-5.4976,0;.8674,-4.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-6.4976,0;.8674,-3.4976,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;1.3674,-5.4976,0;.3674,-5.4976,0;.3674,-4.4976,0;1.3674,-4.4976,0;-.6425,2.5289,0;1.3004,-6.7476,0;1.1895,1.895,0;
Duplicates	DB00557_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00557_s0_p7.sdf