CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13788_s0_p7 (11580)

Formula C₂₇H₃₂ClN₂O

MW 436.02

InChIKey VEVSKUJZSMGTMM-ZTOAJVOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 5.6622

PSA 16.91

MR 137.563

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.55127

PM7_Total_Energy_ev -4675.4598

PM7_Electronic_Energy_ev -42236.26646

PM7_Dipole_Debye 6.08451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.611

PM7_LUMO_Energy_ev -3.764

PM7_COSMO_Area_square_ang 470.09

PM7_COSMO_Volue_cubic_ang 557.68

PM7_Electron_Affinity_ev 3.764

PM7_Ionization_Energy_ev 11.611

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -7.6875

PM7_Electronigativity_ev 7.6875

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 7.531242035172678

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

SMILES c1ccc(cc1)C(c2ccccc2Cl)OCC[NH+]3CCN(CC3)Cc4ccccc4C

Canonical_SMILES Cc1ccccc1CN1CC[NH+](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/p+1/fC27H32ClN2O/h29H/q+1

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/p+1/t27-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:.1095,7.0849,0;.2879,6.1009,0;-.8299,7.4279,0;.8674,-4.508,0;-.0001,-4.0105,0;-3.5431,2.8678,0;-4.4854,3.2025,0;-.4809,5.4533,0;-1.5986,6.7802,0;1.7349,-4.0105,0;-.0001,-3.0053,0;-2.7783,3.5121,0;-4.6648,4.1916,0;-1.428,5.7897,0;1.7349,-3.0053,0;.8674,-2.4976,0;-2.9576,4.5012,0;-3.9018,4.8459,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6024,-2.5079,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-4.0803,5.8299,0;.4919,7.407,0;.7584,5.9315,0;-.9169,7.9202,0;.8674,-5.008,0;-.4328,-4.2611,0;-3.4538,2.3758,0;-4.8664,2.8787,0;-.3916,4.9613,0;-2.0683,6.9517,0;2.1675,-4.2611,0;-.4338,-2.7566,0;-2.3078,3.3427,0;-5.136,4.3589,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.515,5.5278,0;1.1895,1.895,0;

Duplicates DB13788_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p7.sdf

Formula	C₂₇H₃₂ClN₂O
MW	436.02
InChIKey	VEVSKUJZSMGTMM-ZTOAJVOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	5.6622
PSA	16.91
MR	137.563
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.55127
PM7_Total_Energy_ev	-4675.4598
PM7_Electronic_Energy_ev	-42236.26646
PM7_Dipole_Debye	6.08451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.611
PM7_LUMO_Energy_ev	-3.764
PM7_COSMO_Area_square_ang	470.09
PM7_COSMO_Volue_cubic_ang	557.68
PM7_Electron_Affinity_ev	3.764
PM7_Ionization_Energy_ev	11.611
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-7.6875
PM7_Electronigativity_ev	7.6875
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	7.531242035172678
OPENEYE_Name	1-[2-[(~{S})-(2-chlorophenyl)-phenyl-methoxy]ethyl]-4-(o-tolylmethyl)piperazin-1-ium
SMILES	c1ccc(cc1)C(c2ccccc2Cl)OCC[NH+]3CCN(CC3)Cc4ccccc4C
Canonical_SMILES	Cc1ccccc1CN1CC[NH+](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/p+1/fC27H32ClN2O/h29H/q+1
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/p+1/t27-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:.1095,7.0849,0;.2879,6.1009,0;-.8299,7.4279,0;.8674,-4.508,0;-.0001,-4.0105,0;-3.5431,2.8678,0;-4.4854,3.2025,0;-.4809,5.4533,0;-1.5986,6.7802,0;1.7349,-4.0105,0;-.0001,-3.0053,0;-2.7783,3.5121,0;-4.6648,4.1916,0;-1.428,5.7897,0;1.7349,-3.0053,0;.8674,-2.4976,0;-2.9576,4.5012,0;-3.9018,4.8459,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6024,-2.5079,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-4.0803,5.8299,0;.4919,7.407,0;.7584,5.9315,0;-.9169,7.9202,0;.8674,-5.008,0;-.4328,-4.2611,0;-3.4538,2.3758,0;-4.8664,2.8787,0;-.3916,4.9613,0;-2.0683,6.9517,0;2.1675,-4.2611,0;-.4338,-2.7566,0;-2.3078,3.3427,0;-5.136,4.3589,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.515,5.5278,0;1.1895,1.895,0;
Duplicates	DB13788_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13788_s0_p7.sdf