CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00737_s0_p0 (825)

Formula C₂₅H₂₇ClN₂

MW 390.95

InChIKey OCJYIGYOJCODJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.4314

PSA 6.48

MR 125.901

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.67936

PM7_Total_Energy_ev -4073.36216

PM7_Electronic_Energy_ev -35524.20603

PM7_Dipole_Debye 2.38658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 423.76

PM7_COSMO_Volue_cubic_ang 496.03

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.381128130119354

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

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)Cc4cccc(c4)C

Canonical_SMILES Clc1ccc(cc1)[C@H](c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C

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

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/t25-/m0/s1

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;-.0001,-4.0105,0;1.7349,5.5203,0;-.0001,5.5203,0;.8674,-4.508,0;-.0001,-3.0053,0;3.1149,4.1301,0;3.1149,2.3951,0;4.1201,4.1301,0;4.1201,2.3951,0;1.7349,-3.0053,0;.8674,5.0126,0;2.6174,3.2626,0;1.7349,-4.0105,0;.8674,-2.4976,0;4.6278,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6002,-4.5118,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;5.6278,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;-.4328,-4.2611,0;2.1686,5.2716,0;-.4338,5.2716,0;.8674,-5.008,0;-.4338,-2.7566,0;2.8643,4.5627,0;2.8643,1.9625,0;4.3688,4.5638,0;4.3688,1.9614,0;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;.3674,3.2626,0;

Duplicates DB00737_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p0.sdf

Formula	C₂₅H₂₇ClN₂
MW	390.95
InChIKey	OCJYIGYOJCODJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.4314
PSA	6.48
MR	125.901
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.67936
PM7_Total_Energy_ev	-4073.36216
PM7_Electronic_Energy_ev	-35524.20603
PM7_Dipole_Debye	2.38658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	423.76
PM7_COSMO_Volue_cubic_ang	496.03
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.381128130119354
OPENEYE_Name	1-[(~{S})-(4-chlorophenyl)-phenyl-methyl]-4-(m-tolylmethyl)piperazine
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)Cc4cccc(c4)C
Canonical_SMILES	Clc1ccc(cc1)[C@H](c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C
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
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/t25-/m0/s1
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;-.0001,-4.0105,0;1.7349,5.5203,0;-.0001,5.5203,0;.8674,-4.508,0;-.0001,-3.0053,0;3.1149,4.1301,0;3.1149,2.3951,0;4.1201,4.1301,0;4.1201,2.3951,0;1.7349,-3.0053,0;.8674,5.0126,0;2.6174,3.2626,0;1.7349,-4.0105,0;.8674,-2.4976,0;4.6278,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6002,-4.5118,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;5.6278,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;-.4328,-4.2611,0;2.1686,5.2716,0;-.4338,5.2716,0;.8674,-5.008,0;-.4338,-2.7566,0;2.8643,4.5627,0;2.8643,1.9625,0;4.3688,4.5638,0;4.3688,1.9614,0;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;.3674,3.2626,0;
Duplicates	DB00737_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00737_s0_p0.sdf