CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14185_p7 (11847)

Formula C₃₆H₅₂Cl₂N₃O₄

MW 661.73

InChIKey DDINXHAORAAYAD-FQBSMALWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 20

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.19

logP 8.9575

PSA 63.52

MR 198.089

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.4082

PM7_Total_Energy_ev -7392.53321

PM7_Electronic_Energy_ev -82948.90157

PM7_Dipole_Debye 13.93828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -3.827

PM7_COSMO_Area_square_ang 631.45

PM7_COSMO_Volue_cubic_ang 851.92

PM7_Electron_Affinity_ev 3.827

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 6.743

PM7_Global_Hardness_ev 3.3715

PM7_Global_Softness_ev 0.29660388551090017

PM7_Chemical_Potential_ev -7.1985

PM7_Electronigativity_ev 7.1985

PM7_Back_Donation_Energy_ev -0.842875

PM7_Electrophilicity_ev 7.684769724158387

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

SMILES c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)N(C(=O)CC4)COC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCC[NH+]1CCN(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/p+1/fC36H52Cl2N3O4/h39H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-10.1306,.2542,0;.8707,-.4993,0;-9.1456,.0815,0;;-10.7771,-.5088,0;.8707,1.5185,0;1.7371,0,0;-8.8036,-.8638,0;1.7414,1.0089,0;0,1.0089,0;-10.4351,-1.454,0;-9.4466,-1.6363,0;3.4848,1.0014,0;1.7538,4.015,0;2.6039,-.5053,0;3.4805,-.0073,0;-7.1788,-.2679,0;-7.4782,-1.9767,0;-6.1888,-.4414,0;-6.4882,-2.1502,0;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;-7.8186,-1.0364,0;-5.8386,-1.3834,0;4.3535,1.4968,0;.8863,3.5175,0;-.8675,1.5063,0;2.6183,3.5125,0;-11.0816,-2.2169,0;-9.1064,-2.5767,0;-10.3007,.7243,0;.8712,-.9993,0;-8.824,.4644,0;-.4326,-.2506,0;-11.2692,-.4203,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.6125,-.0192,0;-7.0087,.2023,0;-7.4782,-2.4767,0;-7.9707,-2.0631,0;-6.1902,.0586,0;-5.6968,-.3522,0;-6.0559,-2.4014,0;-6.6597,-2.6199,0;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;-5.5176,-1.7667,0;

Duplicates DB14185_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p7.sdf

Formula	C₃₆H₅₂Cl₂N₃O₄
MW	661.73
InChIKey	DDINXHAORAAYAD-FQBSMALWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	20
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.19
logP	8.9575
PSA	63.52
MR	198.089
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.4082
PM7_Total_Energy_ev	-7392.53321
PM7_Electronic_Energy_ev	-82948.90157
PM7_Dipole_Debye	13.93828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-3.827
PM7_COSMO_Area_square_ang	631.45
PM7_COSMO_Volue_cubic_ang	851.92
PM7_Electron_Affinity_ev	3.827
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	6.743
PM7_Global_Hardness_ev	3.3715
PM7_Global_Softness_ev	0.29660388551090017
PM7_Chemical_Potential_ev	-7.1985
PM7_Electronigativity_ev	7.1985
PM7_Back_Donation_Energy_ev	-0.842875
PM7_Electrophilicity_ev	7.684769724158387
OPENEYE_Name	[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl dodecanoate
SMILES	c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)N(C(=O)CC4)COC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCC[NH+]1CCN(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/p+1/fC36H52Cl2N3O4/h39H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-10.1306,.2542,0;.8707,-.4993,0;-9.1456,.0815,0;;-10.7771,-.5088,0;.8707,1.5185,0;1.7371,0,0;-8.8036,-.8638,0;1.7414,1.0089,0;0,1.0089,0;-10.4351,-1.454,0;-9.4466,-1.6363,0;3.4848,1.0014,0;1.7538,4.015,0;2.6039,-.5053,0;3.4805,-.0073,0;-7.1788,-.2679,0;-7.4782,-1.9767,0;-6.1888,-.4414,0;-6.4882,-2.1502,0;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;-7.8186,-1.0364,0;-5.8386,-1.3834,0;4.3535,1.4968,0;.8863,3.5175,0;-.8675,1.5063,0;2.6183,3.5125,0;-11.0816,-2.2169,0;-9.1064,-2.5767,0;-10.3007,.7243,0;.8712,-.9993,0;-8.824,.4644,0;-.4326,-.2506,0;-11.2692,-.4203,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.6125,-.0192,0;-7.0087,.2023,0;-7.4782,-2.4767,0;-7.9707,-2.0631,0;-6.1902,.0586,0;-5.6968,-.3522,0;-6.0559,-2.4014,0;-6.6597,-2.6199,0;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;-5.5176,-1.7667,0;
Duplicates	DB14185_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14185_p7.sdf