CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197647_s0_p0_t1 (2540537)

Formula C₂₇H₅₆N₈O

MW 508.79

InChIKey JNAFHEQLIWSPDJ-VQNSFTAZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 26

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 9

HB_Donor 6

HB_Acceptor 1

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 3.22

logP 6.988

PSA 164.93

MR 154.181

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.52145

PM7_Total_Energy_ev -5844.97001

PM7_Electronic_Energy_ev -53110.61307

PM7_Dipole_Debye 1.96328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.982

PM7_LUMO_Energy_ev -4.526

PM7_COSMO_Area_square_ang 657.79

PM7_COSMO_Volue_cubic_ang 709.51

PM7_Electron_Affinity_ev 4.526

PM7_Ionization_Energy_ev 11.982

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -8.254

PM7_Electronigativity_ev 8.254

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 9.137408261802575

OPENEYE_Name (~{E})-[amino-[8-[8-[[(~{E})-amino(cyclopropylmethyliminio)methyl]amino]octylcarbamoylamino]octylamino]methylene]-(cyclopropylmethyl)ammonium

SMILES C(=[NH+]CC1CC1)(N)NCCCCCCCCNC(=O)NCCCCCCCCNC(=[NH+]CC2CC2)N

Canonical_SMILES O=C(NCCCCCCCCN/C(=[NH]/CC1CC1)/N)NCCCCCCCCN/C(=[NH]/CC1CC1)/N

InChI 1/C27H54N8O/c28-25(34-21-23-13-14-23)30-17-9-5-1-3-7-11-19-32-27(36)33-20-12-8-4-2-6-10-18-31-26(29)35-22-24-15-16-24/h23-24H,1-22H2,(H3,28,30,34)(H3,29,31,35)(H2,32,33,36)/p+2/fC27H56N8O/h30-35H,28-29H2/q+2

InChI_3D 1S/C27H56N8O/c28-25(34-21-23-13-14-23)30-17-9-5-1-3-7-11-19-32-27(36)33-20-12-8-4-2-6-10-18-31-26(29)35-22-24-15-16-24/h23-24,30-31,34-35H,1-22,28-29H2,(H2,32,33,36)/b34-25+,35-26+

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,20,21,22,23,4,5,6,7,24,25,26,27,10,11,8,9,1,2,3,28,29,30,31,32,33,34,35,36/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)(28,29)(30,31)(32,33)(34,35)/gE:(1,2)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s5;s6s7;s8;s9;;;s12;s13;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s2;s1s24;s2s25;s3s26;s3s27;w1s10;w2s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;/rC:-1.434,3.62,0;-8.4767,18.5666,0;.299,13.4687,0;;1,0,0;-9.7077,22.2605,0;-8.9422,22.9038,0;.5,.8682,0;-8.7664,21.9175,0;-.841,1.9926,0;-9.0697,20.1939,0;.1988,7.9018,0;-4.472,16.3389,0;.3721,8.8867,0;-3.7057,15.6964,0;.0255,6.9169,0;-5.2383,16.9814,0;.5454,9.8716,0;-2.9394,15.0539,0;-.1478,5.9321,0;-6.0046,17.6239,0;.7186,10.8564,0;-2.1732,14.4113,0;-.3211,4.9472,0;-6.7708,18.2664,0;.8919,11.8413,0;-1.4069,13.7688,0;-2.2002,4.2625,0;-8.65,17.5817,0;-.4944,3.9623,0;-7.5371,18.9089,0;1.0652,12.8262,0;-.6406,13.1263,0;-1.6073,2.6351,0;-9.243,19.2091,0;.4722,14.4536,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-10.0909,22.5817,0;-9.9577,21.8275,0;-8.4726,23.0755,0;-9.1926,23.3366,0;.8831,1.1895,0;-8.2664,21.918,0;-1.1622,1.6095,0;-.5197,2.3757,0;-9.5621,20.2806,0;-8.5772,20.1073,0;-.2937,7.9885,0;.6912,7.8152,0;-4.7933,15.9557,0;-4.1507,16.722,0;.8645,8.8,0;-.1204,8.9733,0;-3.3845,16.0795,0;-4.027,15.3132,0;-.467,7.0036,0;.5179,6.8303,0;-5.5595,16.5982,0;-4.917,17.3645,0;1.0378,9.7849,0;.0529,9.9582,0;-2.6182,15.437,0;-3.2607,14.6707,0;-.6403,6.0187,0;.3446,5.8454,0;-6.3258,17.2408,0;-5.6833,18.007,0;1.2111,10.7698,0;.2262,10.9431,0;-1.8519,14.7945,0;-2.4944,14.0282,0;-.8135,5.0339,0;.1713,4.8606,0;-7.0921,17.8833,0;-6.4496,18.6495,0;1.3844,11.7547,0;.3995,11.9279,0;-1.0856,14.152,0;-1.7281,13.3857,0;-2.67,4.0913,0;-2.1136,4.7549,0;-9.1198,17.4105,0;-8.2668,17.2604,0;-.1113,3.6411,0;-7.4505,19.4014,0;1.535,12.9974,0;-.7273,12.6339,0;-2.077,2.4639,0;-9.7127,19.0379,0;

Duplicates CHEMBL5197647_s0_p0_t1;CHEMBL5197647_s0_p7_t0;CHEMBL5197647_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t1.sdf

Formula	C₂₇H₅₆N₈O
MW	508.79
InChIKey	JNAFHEQLIWSPDJ-VQNSFTAZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	26
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	9
HB_Donor	6
HB_Acceptor	1
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	3.22
logP	6.988
PSA	164.93
MR	154.181
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.52145
PM7_Total_Energy_ev	-5844.97001
PM7_Electronic_Energy_ev	-53110.61307
PM7_Dipole_Debye	1.96328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.982
PM7_LUMO_Energy_ev	-4.526
PM7_COSMO_Area_square_ang	657.79
PM7_COSMO_Volue_cubic_ang	709.51
PM7_Electron_Affinity_ev	4.526
PM7_Ionization_Energy_ev	11.982
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-8.254
PM7_Electronigativity_ev	8.254
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	9.137408261802575
OPENEYE_Name	(~{E})-[amino-[8-[8-[[(~{E})-amino(cyclopropylmethyliminio)methyl]amino]octylcarbamoylamino]octylamino]methylene]-(cyclopropylmethyl)ammonium
SMILES	C(=[NH+]CC1CC1)(N)NCCCCCCCCNC(=O)NCCCCCCCCNC(=[NH+]CC2CC2)N
Canonical_SMILES	O=C(NCCCCCCCCN/C(=[NH]/CC1CC1)/N)NCCCCCCCCN/C(=[NH]/CC1CC1)/N
InChI	1/C27H54N8O/c28-25(34-21-23-13-14-23)30-17-9-5-1-3-7-11-19-32-27(36)33-20-12-8-4-2-6-10-18-31-26(29)35-22-24-15-16-24/h23-24H,1-22H2,(H3,28,30,34)(H3,29,31,35)(H2,32,33,36)/p+2/fC27H56N8O/h30-35H,28-29H2/q+2
InChI_3D	1S/C27H56N8O/c28-25(34-21-23-13-14-23)30-17-9-5-1-3-7-11-19-32-27(36)33-20-12-8-4-2-6-10-18-31-26(29)35-22-24-15-16-24/h23-24,30-31,34-35H,1-22,28-29H2,(H2,32,33,36)/b34-25+,35-26+
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,20,21,22,23,4,5,6,7,24,25,26,27,10,11,8,9,1,2,3,28,29,30,31,32,33,34,35,36/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)(28,29)(30,31)(32,33)(34,35)/gE:(1,2)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s5;s6s7;s8;s9;;;s12;s13;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s2;s1s24;s2s25;s3s26;s3s27;w1s10;w2s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;/rC:-1.434,3.62,0;-8.4767,18.5666,0;.299,13.4687,0;;1,0,0;-9.7077,22.2605,0;-8.9422,22.9038,0;.5,.8682,0;-8.7664,21.9175,0;-.841,1.9926,0;-9.0697,20.1939,0;.1988,7.9018,0;-4.472,16.3389,0;.3721,8.8867,0;-3.7057,15.6964,0;.0255,6.9169,0;-5.2383,16.9814,0;.5454,9.8716,0;-2.9394,15.0539,0;-.1478,5.9321,0;-6.0046,17.6239,0;.7186,10.8564,0;-2.1732,14.4113,0;-.3211,4.9472,0;-6.7708,18.2664,0;.8919,11.8413,0;-1.4069,13.7688,0;-2.2002,4.2625,0;-8.65,17.5817,0;-.4944,3.9623,0;-7.5371,18.9089,0;1.0652,12.8262,0;-.6406,13.1263,0;-1.6073,2.6351,0;-9.243,19.2091,0;.4722,14.4536,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-10.0909,22.5817,0;-9.9577,21.8275,0;-8.4726,23.0755,0;-9.1926,23.3366,0;.8831,1.1895,0;-8.2664,21.918,0;-1.1622,1.6095,0;-.5197,2.3757,0;-9.5621,20.2806,0;-8.5772,20.1073,0;-.2937,7.9885,0;.6912,7.8152,0;-4.7933,15.9557,0;-4.1507,16.722,0;.8645,8.8,0;-.1204,8.9733,0;-3.3845,16.0795,0;-4.027,15.3132,0;-.467,7.0036,0;.5179,6.8303,0;-5.5595,16.5982,0;-4.917,17.3645,0;1.0378,9.7849,0;.0529,9.9582,0;-2.6182,15.437,0;-3.2607,14.6707,0;-.6403,6.0187,0;.3446,5.8454,0;-6.3258,17.2408,0;-5.6833,18.007,0;1.2111,10.7698,0;.2262,10.9431,0;-1.8519,14.7945,0;-2.4944,14.0282,0;-.8135,5.0339,0;.1713,4.8606,0;-7.0921,17.8833,0;-6.4496,18.6495,0;1.3844,11.7547,0;.3995,11.9279,0;-1.0856,14.152,0;-1.7281,13.3857,0;-2.67,4.0913,0;-2.1136,4.7549,0;-9.1198,17.4105,0;-8.2668,17.2604,0;-.1113,3.6411,0;-7.4505,19.4014,0;1.535,12.9974,0;-.7273,12.6339,0;-2.077,2.4639,0;-9.7127,19.0379,0;
Duplicates	CHEMBL5197647_s0_p0_t1;CHEMBL5197647_s0_p7_t0;CHEMBL5197647_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t1.sdf