CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13788_s0_p0 (11579)

Formula C₂₇H₃₁ClN₂O

MW 435.01

InChIKey VEVSKUJZSMGTMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 5.448

PSA 15.71

MR 136.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.45374

PM7_Total_Energy_ev -4668.13345

PM7_Electronic_Energy_ev -41698.18165

PM7_Dipole_Debye 1.87205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 468.04

PM7_COSMO_Volue_cubic_ang 552.33

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 2.4220002691709537

OPENEYE_Name 1-[2-[(~{S})-(2-chlorophenyl)-phenyl-methoxy]ethyl]-4-(o-tolylmethyl)piperazine

SMILES c1ccc(cc1)C(c2ccccc2Cl)OCCN3CCN(CC3)Cc4ccccc4C

Canonical_SMILES Cc1ccccc1CN1CCN(CC1)CCO[C@H](c1ccccc1Cl)c1ccccc1

InChI 1/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3

InChI_3D 1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3/t27-/m0/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,10,8,9,11,12,13,21,22,19,20,25,26,24,15,14,16,17,18,27,31,29,28,30/E:(3,4)(10,11)(15,16)(17,18)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;;;s19;s20;s15;s16;;s25;s14s17;s19s20s24;s21s22s25;s26s27;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;s25;s26;s26;s27;/rC:3.8778,5.5126,0;3.3803,4.6451,0;3.3803,6.3801,0;.8674,-4.508,0;-.0001,-4.0105,0;-1.6327,4.6405,0;-2.1377,5.5037,0;2.3751,4.6451,0;2.3751,6.3801,0;1.7349,-4.0105,0;-.0001,-3.0053,0;-.6326,4.6406,0;-1.6377,6.3757,0;1.8674,5.5126,0;1.7349,-3.0053,0;.8674,-2.4976,0;-.1326,5.5126,0;-.6326,6.3846,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6024,-2.5079,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.1352,7.2521,0;4.3778,5.5126,0;3.6309,4.2124,0;3.6309,6.8127,0;.8674,-5.008,0;-.4328,-4.2611,0;-1.8814,4.2068,0;-2.6377,5.5015,0;2.1264,4.2114,0;2.1264,6.8138,0;2.1675,-4.2611,0;-.4338,-2.7566,0;-.382,4.208,0;-1.8903,6.8072,0;-.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;2.3537,-2.0741,0;2.8511,-2.9416,0;3.0361,-2.2591,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,6.0126,0;

Duplicates DB13788_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p0.sdf

Formula	C₂₇H₃₁ClN₂O
MW	435.01
InChIKey	VEVSKUJZSMGTMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	5.448
PSA	15.71
MR	136.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.45374
PM7_Total_Energy_ev	-4668.13345
PM7_Electronic_Energy_ev	-41698.18165
PM7_Dipole_Debye	1.87205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	468.04
PM7_COSMO_Volue_cubic_ang	552.33
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	2.4220002691709537
OPENEYE_Name	1-[2-[(~{S})-(2-chlorophenyl)-phenyl-methoxy]ethyl]-4-(o-tolylmethyl)piperazine
SMILES	c1ccc(cc1)C(c2ccccc2Cl)OCCN3CCN(CC3)Cc4ccccc4C
Canonical_SMILES	Cc1ccccc1CN1CCN(CC1)CCO[C@H](c1ccccc1Cl)c1ccccc1
InChI	1/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3
InChI_3D	1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3/t27-/m0/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,10,8,9,11,12,13,21,22,19,20,25,26,24,15,14,16,17,18,27,31,29,28,30/E:(3,4)(10,11)(15,16)(17,18)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;;;s19;s20;s15;s16;;s25;s14s17;s19s20s24;s21s22s25;s26s27;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;s25;s26;s26;s27;/rC:3.8778,5.5126,0;3.3803,4.6451,0;3.3803,6.3801,0;.8674,-4.508,0;-.0001,-4.0105,0;-1.6327,4.6405,0;-2.1377,5.5037,0;2.3751,4.6451,0;2.3751,6.3801,0;1.7349,-4.0105,0;-.0001,-3.0053,0;-.6326,4.6406,0;-1.6377,6.3757,0;1.8674,5.5126,0;1.7349,-3.0053,0;.8674,-2.4976,0;-.1326,5.5126,0;-.6326,6.3846,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6024,-2.5079,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.1352,7.2521,0;4.3778,5.5126,0;3.6309,4.2124,0;3.6309,6.8127,0;.8674,-5.008,0;-.4328,-4.2611,0;-1.8814,4.2068,0;-2.6377,5.5015,0;2.1264,4.2114,0;2.1264,6.8138,0;2.1675,-4.2611,0;-.4338,-2.7566,0;-.382,4.208,0;-1.8903,6.8072,0;-.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;2.3537,-2.0741,0;2.8511,-2.9416,0;3.0361,-2.2591,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,6.0126,0;
Duplicates	DB13788_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p0.sdf