CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14185_p0 (11846)

Formula C₃₆H₅₁Cl₂N₃O₄

MW 660.72

InChIKey DDINXHAORAAYAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 20

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.19

logP 8.7433

PSA 62.32

MR 197.126

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.09437

PM7_Total_Energy_ev -7385.24141

PM7_Electronic_Energy_ev -81954.79834

PM7_Dipole_Debye 2.92406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 631.72

PM7_COSMO_Volue_cubic_ang 849.53

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 2.583893964562569

OPENEYE_Name [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl dodecanoate

SMILES c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)N(C(=O)CC4)COC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl)cc2

InChI 1/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3

InChI_3D 1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3

AuxInfo 1/0/N:21,23,25,27,29,31,30,28,26,24,32,33,1,5,3,22,2,15,4,16,34,19,20,17,18,35,6,36,7,10,11,8,9,13,14,12,44,45,39,38,37,40,41,42,43/E:(22,23)(24,25)/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s6d7;s4d6;d5;d8s11;;;s7;s13s15;;;s17;s18;;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;;s32;s32;s33;;s9s13s36;s8s17s18;s19s20s34;d13;d14;s10s35;s14s36;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:-9.5278,-2.5192,0;.8707,-.4993,0;-8.6632,-2.0167,0;;-9.5307,-3.5193,0;.8707,1.5185,0;1.7371,0,0;-7.7926,-2.5193,0;1.7414,1.0089,0;0,1.0089,0;-8.6601,-4.0219,0;-7.7867,-3.5244,0;3.4848,1.0014,0;1.7538,4.015,0;2.6039,-.5053,0;3.4805,-.0073,0;-6.9338,-1.0168,0;-6.062,-2.5166,0;-6.0649,-.5116,0;-5.193,-2.0114,0;1.7858,15.015,0;1.7567,5.015,0;1.7829,14.015,0;1.7596,6.015,0;1.78,13.015,0;1.7625,7.015,0;1.7771,12.015,0;1.7654,8.015,0;1.7742,11.015,0;1.7683,9.015,0;1.7713,10.015,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;2.6154,2.5125,0;2.6125,1.5125,0;-6.9281,-2.0167,0;-5.1902,-1.0065,0;4.3535,1.4968,0;.8863,3.5175,0;-.8675,1.5063,0;2.6183,3.5125,0;-8.6631,-5.0219,0;-6.9207,-4.0244,0;-9.9608,-2.2692,0;.8712,-.9993,0;-8.6639,-1.5167,0;-.4326,-.2506,0;-9.964,-3.7686,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.4258,-1.1059,0;-7.1067,-.5476,0;-5.7398,-2.8989,0;-6.383,-2.8999,0;-6.3881,-.1302,0;-5.7461,-.1264,0;-4.7006,-1.925,0;-5.0215,-2.4811,0;1.2858,15.0164,0;2.2858,15.0135,0;1.7873,15.515,0;1.2567,5.0165,0;2.2567,5.0136,0;2.2829,14.0135,0;1.2829,14.0164,0;1.2596,6.0165,0;2.2596,6.0135,0;2.28,13.0135,0;1.28,13.0164,0;1.2625,7.0165,0;2.2625,7.0135,0;2.2771,12.0135,0;1.2771,12.0164,0;1.2654,8.0165,0;2.2654,8.0135,0;2.2742,11.0135,0;1.2742,11.0164,0;1.2683,9.0165,0;2.2683,9.0135,0;2.2713,10.0135,0;1.2713,10.0164,0;-3.2098,-.4336,0;-3.7124,.4309,0;-2.8479,.9335,0;-2.3453,.0689,0;-4.0744,-.9362,0;-4.5769,-.0716,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1154,2.514,0;3.1154,2.511,0;

Duplicates DB14185_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p0.sdf

Formula	C₃₆H₅₁Cl₂N₃O₄
MW	660.72
InChIKey	DDINXHAORAAYAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	20
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.19
logP	8.7433
PSA	62.32
MR	197.126
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.09437
PM7_Total_Energy_ev	-7385.24141
PM7_Electronic_Energy_ev	-81954.79834
PM7_Dipole_Debye	2.92406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	631.72
PM7_COSMO_Volue_cubic_ang	849.53
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	2.583893964562569
OPENEYE_Name	[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl dodecanoate
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)N(C(=O)CC4)COC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl)cc2
InChI	1/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3
InChI_3D	1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3
AuxInfo	1/0/N:21,23,25,27,29,31,30,28,26,24,32,33,1,5,3,22,2,15,4,16,34,19,20,17,18,35,6,36,7,10,11,8,9,13,14,12,44,45,39,38,37,40,41,42,43/E:(22,23)(24,25)/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s6d7;s4d6;d5;d8s11;;;s7;s13s15;;;s17;s18;;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;;s32;s32;s33;;s9s13s36;s8s17s18;s19s20s34;d13;d14;s10s35;s14s36;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:-9.5278,-2.5192,0;.8707,-.4993,0;-8.6632,-2.0167,0;;-9.5307,-3.5193,0;.8707,1.5185,0;1.7371,0,0;-7.7926,-2.5193,0;1.7414,1.0089,0;0,1.0089,0;-8.6601,-4.0219,0;-7.7867,-3.5244,0;3.4848,1.0014,0;1.7538,4.015,0;2.6039,-.5053,0;3.4805,-.0073,0;-6.9338,-1.0168,0;-6.062,-2.5166,0;-6.0649,-.5116,0;-5.193,-2.0114,0;1.7858,15.015,0;1.7567,5.015,0;1.7829,14.015,0;1.7596,6.015,0;1.78,13.015,0;1.7625,7.015,0;1.7771,12.015,0;1.7654,8.015,0;1.7742,11.015,0;1.7683,9.015,0;1.7713,10.015,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;2.6154,2.5125,0;2.6125,1.5125,0;-6.9281,-2.0167,0;-5.1902,-1.0065,0;4.3535,1.4968,0;.8863,3.5175,0;-.8675,1.5063,0;2.6183,3.5125,0;-8.6631,-5.0219,0;-6.9207,-4.0244,0;-9.9608,-2.2692,0;.8712,-.9993,0;-8.6639,-1.5167,0;-.4326,-.2506,0;-9.964,-3.7686,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.4258,-1.1059,0;-7.1067,-.5476,0;-5.7398,-2.8989,0;-6.383,-2.8999,0;-6.3881,-.1302,0;-5.7461,-.1264,0;-4.7006,-1.925,0;-5.0215,-2.4811,0;1.2858,15.0164,0;2.2858,15.0135,0;1.7873,15.515,0;1.2567,5.0165,0;2.2567,5.0136,0;2.2829,14.0135,0;1.2829,14.0164,0;1.2596,6.0165,0;2.2596,6.0135,0;2.28,13.0135,0;1.28,13.0164,0;1.2625,7.0165,0;2.2625,7.0135,0;2.2771,12.0135,0;1.2771,12.0164,0;1.2654,8.0165,0;2.2654,8.0135,0;2.2742,11.0135,0;1.2742,11.0164,0;1.2683,9.0165,0;2.2683,9.0135,0;2.2713,10.0135,0;1.2713,10.0164,0;-3.2098,-.4336,0;-3.7124,.4309,0;-2.8479,.9335,0;-2.3453,.0689,0;-4.0744,-.9362,0;-4.5769,-.0716,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1154,2.514,0;3.1154,2.511,0;
Duplicates	DB14185_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p0.sdf