CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12094_s0_p0_t0 (9827)

Formula C₃₄H₅₂N₁₈O₂

MW 744.9

InChIKey PWDYHMBTPGXCSN-UUTOUKRZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 107

Rotat_Bonds 25

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 20

HB_Donor 10

HB_Acceptor 2

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 20

Lipinski_Violations 4

XLogP3 0

XLogP 5.51

logP 7.1226

PSA 355.24

MR 217.697

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.02411

PM7_Total_Energy_ev -8815.33288

PM7_Electronic_Energy_ev -109929.53062

PM7_Dipole_Debye 11.66354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.139

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 713.08

PM7_COSMO_Volue_cubic_ang 955.14

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.139

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 2.7248965376226826

OPENEYE_Name ~{N},~{N}'-bis[3,5-bis[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]decanediamide

SMILES c1c(cc(cc1C(=NNC(=N)N)C)NC(=O)CCCCCCCCC(=O)Nc2cc(cc(c2)C(=NNC(=N)N)C)C(=NNC(=N)N)C)C(=NNC(=N)N)C

Canonical_SMILES O=C(Nc1cc(cc(c1)/C(=N/NC(=N)N)/C)/C(=N/NC(=N)N)/C)CCCCCCCCC(=O)Nc1cc(cc(c1)/C(=N/NC(=N)N)/C)/C(=N/NC(=N)N)/C

InChI 1/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/f/h35,37,39,41,43-44,49-52H,36,38,40,42H2

InChI_3D 1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/b45-19+,46-20+,47-21+,48-22+

AuxInfo 1/1/N:23,24,25,26,33,34,31,32,29,30,27,28,1,2,3,4,5,6,13,14,15,16,7,8,9,10,11,12,17,18,19,20,21,22,35,43,36,44,37,45,38,46,47,48,39,40,41,42,49,50,51,52,53,54/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28)(29,30)(31,32,33,34)(35,36,37,38,39,40,41,42)(43,44)(45,46,47,48)(49,50,51,52)(53,54)/gE:(1,2)(3,4,5,6)/F:m/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28)(29,30)(31,32,33,34)(35,37,39,41)(36,38,40,42)(43,44)(45,46,47,48)(49,50,51,52)(53,54)/rA:106nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;s1d4;d2s5;s2d6;d3s4;d5s6;s7;s8;s9;s10;;;;;;;s13;s14;s15;s16;s17;s18;s27;s28;s29;s30;s31;s32s33;w19;w20;w21;w22;w13;w14;w15;w16;s19;s20;s21;s22;s11s17;s12s18;s19s39;s20s40;s21s41;s22s42;d17;d18;s1;s2;s3;s4;s5;s6;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;/rC:;-1.7321,16.0208,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,14.5181,0;-.8646,14.5181,0;-.8675,.4975,0;.8675,.4975,0;-2.5996,15.5233,0;-.8646,15.5233,0;0,2.0104,0;-1.7321,14.0104,0;-2.3818,-.3797,0;1.7328,-.0038,0;-3.4649,16.0246,0;.0007,16.0246,0;-.866,3.5104,0;-.866,12.5104,0;-4.1167,1.6178,0;4.3316,.4925,0;-6.0637,15.5283,0;.8631,18.5258,0;-2.3803,-1.3797,0;1.7313,-1.0038,0;-3.4634,17.0246,0;.8675,15.5258,0;-.866,4.5104,0;-.866,11.5104,0;-.866,5.5104,0;-.866,10.5104,0;-.866,6.5104,0;-.866,9.5104,0;-.866,7.5104,0;-.866,8.5104,0;-4.982,1.1165,0;4.333,1.4925,0;-6.0651,14.5283,0;-.0036,19.0246,0;-3.2485,.119,0;2.5995,.495,0;-4.3316,15.5258,0;-.0007,17.0246,0;-4.1182,2.6178,0;5.1969,-.0088,0;-6.929,16.0296,0;1.7284,19.0271,0;0,3.0104,0;-1.7321,13.0104,0;-3.25,1.119,0;3.4648,-.0063,0;-5.1969,16.0271,0;.8646,17.5258,0;-1.7321,3.0104,0;0,13.0104,0;0,-.5,0;-1.7321,16.5208,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,14.2694,0;-.4308,14.2694,0;-1.8803,-1.379,0;-2.8803,-1.3804,0;-2.3796,-1.8797,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-2.9634,17.0238,0;-3.9634,17.0253,0;-3.4627,17.5246,0;.6181,15.0924,0;1.1169,15.9592,0;1.3009,15.2764,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,11.5104,0;-1.366,11.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-4.9813,.6165,0;3.9004,1.7431,0;-5.6325,14.2777,0;-.4363,18.7739,0;-4.5516,2.8672,0;-3.6855,2.8684,0;5.6303,.2406,0;5.1962,-.5088,0;-7.3623,15.7802,0;-6.9282,16.5296,0;1.7277,19.5271,0;2.1618,18.7777,0;.433,3.2604,0;-2.1651,12.7604,0;-2.8173,1.3697,0;3.4641,-.5063,0;-5.1962,16.5271,0;1.298,17.2764,0;

Duplicates DB12094_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12094_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12094_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12094_s0_p0_t0.sdf

Formula	C₃₄H₅₂N₁₈O₂
MW	744.9
InChIKey	PWDYHMBTPGXCSN-UUTOUKRZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	107
Rotat_Bonds	25
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	20
HB_Donor	10
HB_Acceptor	2
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	20
Lipinski_Violations	4
XLogP3	0
XLogP	5.51
logP	7.1226
PSA	355.24
MR	217.697
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.02411
PM7_Total_Energy_ev	-8815.33288
PM7_Electronic_Energy_ev	-109929.53062
PM7_Dipole_Debye	11.66354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.139
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	713.08
PM7_COSMO_Volue_cubic_ang	955.14
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.139
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	2.7248965376226826
OPENEYE_Name	~{N},~{N}'-bis[3,5-bis[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]decanediamide
SMILES	c1c(cc(cc1C(=NNC(=N)N)C)NC(=O)CCCCCCCCC(=O)Nc2cc(cc(c2)C(=NNC(=N)N)C)C(=NNC(=N)N)C)C(=NNC(=N)N)C
Canonical_SMILES	O=C(Nc1cc(cc(c1)/C(=N/NC(=N)N)/C)/C(=N/NC(=N)N)/C)CCCCCCCCC(=O)Nc1cc(cc(c1)/C(=N/NC(=N)N)/C)/C(=N/NC(=N)N)/C
InChI	1/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/f/h35,37,39,41,43-44,49-52H,36,38,40,42H2
InChI_3D	1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/b45-19+,46-20+,47-21+,48-22+
AuxInfo	1/1/N:23,24,25,26,33,34,31,32,29,30,27,28,1,2,3,4,5,6,13,14,15,16,7,8,9,10,11,12,17,18,19,20,21,22,35,43,36,44,37,45,38,46,47,48,39,40,41,42,49,50,51,52,53,54/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28)(29,30)(31,32,33,34)(35,36,37,38,39,40,41,42)(43,44)(45,46,47,48)(49,50,51,52)(53,54)/gE:(1,2)(3,4,5,6)/F:m/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28)(29,30)(31,32,33,34)(35,37,39,41)(36,38,40,42)(43,44)(45,46,47,48)(49,50,51,52)(53,54)/rA:106nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;s1d4;d2s5;s2d6;d3s4;d5s6;s7;s8;s9;s10;;;;;;;s13;s14;s15;s16;s17;s18;s27;s28;s29;s30;s31;s32s33;w19;w20;w21;w22;w13;w14;w15;w16;s19;s20;s21;s22;s11s17;s12s18;s19s39;s20s40;s21s41;s22s42;d17;d18;s1;s2;s3;s4;s5;s6;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;/rC:;-1.7321,16.0208,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,14.5181,0;-.8646,14.5181,0;-.8675,.4975,0;.8675,.4975,0;-2.5996,15.5233,0;-.8646,15.5233,0;0,2.0104,0;-1.7321,14.0104,0;-2.3818,-.3797,0;1.7328,-.0038,0;-3.4649,16.0246,0;.0007,16.0246,0;-.866,3.5104,0;-.866,12.5104,0;-4.1167,1.6178,0;4.3316,.4925,0;-6.0637,15.5283,0;.8631,18.5258,0;-2.3803,-1.3797,0;1.7313,-1.0038,0;-3.4634,17.0246,0;.8675,15.5258,0;-.866,4.5104,0;-.866,11.5104,0;-.866,5.5104,0;-.866,10.5104,0;-.866,6.5104,0;-.866,9.5104,0;-.866,7.5104,0;-.866,8.5104,0;-4.982,1.1165,0;4.333,1.4925,0;-6.0651,14.5283,0;-.0036,19.0246,0;-3.2485,.119,0;2.5995,.495,0;-4.3316,15.5258,0;-.0007,17.0246,0;-4.1182,2.6178,0;5.1969,-.0088,0;-6.929,16.0296,0;1.7284,19.0271,0;0,3.0104,0;-1.7321,13.0104,0;-3.25,1.119,0;3.4648,-.0063,0;-5.1969,16.0271,0;.8646,17.5258,0;-1.7321,3.0104,0;0,13.0104,0;0,-.5,0;-1.7321,16.5208,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,14.2694,0;-.4308,14.2694,0;-1.8803,-1.379,0;-2.8803,-1.3804,0;-2.3796,-1.8797,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-2.9634,17.0238,0;-3.9634,17.0253,0;-3.4627,17.5246,0;.6181,15.0924,0;1.1169,15.9592,0;1.3009,15.2764,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,11.5104,0;-1.366,11.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-4.9813,.6165,0;3.9004,1.7431,0;-5.6325,14.2777,0;-.4363,18.7739,0;-4.5516,2.8672,0;-3.6855,2.8684,0;5.6303,.2406,0;5.1962,-.5088,0;-7.3623,15.7802,0;-6.9282,16.5296,0;1.7277,19.5271,0;2.1618,18.7777,0;.433,3.2604,0;-2.1651,12.7604,0;-2.8173,1.3697,0;3.4641,-.5063,0;-5.1962,16.5271,0;1.298,17.2764,0;
Duplicates	DB12094_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12094_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12094_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12094_s0_p0_t0.sdf