CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00737_s0_p7 (826)

Formula C₂₅H₂₈ClN₂

MW 391.96

InChIKey OCJYIGYOJCODJL-SXZCPEGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.6456

PSA 7.68

MR 126.864

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.5682

PM7_Total_Energy_ev -4080.8259

PM7_Electronic_Energy_ev -36041.62453

PM7_Dipole_Debye 5.46374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.509

PM7_LUMO_Energy_ev -3.846

PM7_COSMO_Area_square_ang 425.21

PM7_COSMO_Volue_cubic_ang 501.01

PM7_Electron_Affinity_ev 3.846

PM7_Ionization_Energy_ev 11.509

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -7.6775

PM7_Electronigativity_ev 7.6775

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 7.692027437035104

OPENEYE_Name 1-[(~{S})-(4-chlorophenyl)-phenyl-methyl]-4-(m-tolylmethyl)piperazin-1-ium

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(CC3)Cc4cccc(c4)C

Canonical_SMILES Clc1ccc(cc1)[C@@H]([NH+]1CCN(CC1)Cc1cccc(c1)C)c1ccccc1

InChI 1/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/p+1/fC25H28ClN2/h28H/q+1

InChI_3D 1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/p+1/t25-/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,7,8,5,6,9,10,11,12,19,20,21,22,13,24,16,17,14,15,18,25,28,26,27/E:(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d9;s10;;d5s6;s9d10;s7d13;d8s13;s11d12;;;s19;s20;s16;s17;s14s15;s19s20s24;s21s22s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s27;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-.0001,-4.0105,0;-1.0511,5.1366,0;-2.3781,4.0188,0;.8674,-4.508,0;-.0001,-3.0053,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;1.7349,-3.0053,0;-1.3875,4.1894,0;1.0784,3.9785,0;1.7349,-4.0105,0;.8674,-2.4976,0;2.6159,5.2737,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6002,-4.5118,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.4328,-4.2611,0;-.5592,5.2258,0;-2.5496,3.5491,0;.8674,-5.008,0;-.4338,-2.7566,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;2.1686,-2.7566,0;-.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;2.8508,-4.0791,0;2.3496,-4.9444,0;3.0328,-4.7624,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB00737_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p7.sdf

Formula	C₂₅H₂₈ClN₂
MW	391.96
InChIKey	OCJYIGYOJCODJL-SXZCPEGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.6456
PSA	7.68
MR	126.864
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.5682
PM7_Total_Energy_ev	-4080.8259
PM7_Electronic_Energy_ev	-36041.62453
PM7_Dipole_Debye	5.46374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.509
PM7_LUMO_Energy_ev	-3.846
PM7_COSMO_Area_square_ang	425.21
PM7_COSMO_Volue_cubic_ang	501.01
PM7_Electron_Affinity_ev	3.846
PM7_Ionization_Energy_ev	11.509
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-7.6775
PM7_Electronigativity_ev	7.6775
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	7.692027437035104
OPENEYE_Name	1-[(~{S})-(4-chlorophenyl)-phenyl-methyl]-4-(m-tolylmethyl)piperazin-1-ium
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(CC3)Cc4cccc(c4)C
Canonical_SMILES	Clc1ccc(cc1)[C@@H]([NH+]1CCN(CC1)Cc1cccc(c1)C)c1ccccc1
InChI	1/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/p+1/fC25H28ClN2/h28H/q+1
InChI_3D	1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/p+1/t25-/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,7,8,5,6,9,10,11,12,19,20,21,22,13,24,16,17,14,15,18,25,28,26,27/E:(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d9;s10;;d5s6;s9d10;s7d13;d8s13;s11d12;;;s19;s20;s16;s17;s14s15;s19s20s24;s21s22s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s27;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-.0001,-4.0105,0;-1.0511,5.1366,0;-2.3781,4.0188,0;.8674,-4.508,0;-.0001,-3.0053,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;1.7349,-3.0053,0;-1.3875,4.1894,0;1.0784,3.9785,0;1.7349,-4.0105,0;.8674,-2.4976,0;2.6159,5.2737,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6002,-4.5118,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.4328,-4.2611,0;-.5592,5.2258,0;-2.5496,3.5491,0;.8674,-5.008,0;-.4338,-2.7566,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;2.1686,-2.7566,0;-.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;2.8508,-4.0791,0;2.3496,-4.9444,0;3.0328,-4.7624,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB00737_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p7.sdf