CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197647_s0_p0_t0 (2540536)

Formula C₂₇H₅₄N₈O

MW 506.78

InChIKey JNAFHEQLIWSPDJ-WIEVXMFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 28

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 9

HB_Donor 6

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 4.58

logP 6.5596

PSA 136.95

MR 152.256

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.09132

PM7_Total_Energy_ev -5829.23676

PM7_Electronic_Energy_ev -59221.89835

PM7_Dipole_Debye 7.33814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev 1.462

PM7_COSMO_Area_square_ang 621.83

PM7_COSMO_Volue_cubic_ang 720.89

PM7_Electron_Affinity_ev -1.462

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 10.168

PM7_Global_Hardness_ev 5.084

PM7_Global_Softness_ev 0.1966955153422502

PM7_Chemical_Potential_ev -3.622

PM7_Electronigativity_ev 3.622

PM7_Back_Donation_Energy_ev -1.271

PM7_Electrophilicity_ev 1.2902128245476003

OPENEYE_Name 1,3-bis[8-[[~{N}-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea

SMILES C(=N)(NCC1CC1)NCCCCCCCCNC(=O)NCCCCCCCCNC(=N)NCC2CC2

Canonical_SMILES O=C(NCCCCCCCCNC(=N)NCC1CC1)NCCCCCCCCNC(=N)NCC1CC1

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)/f/h28-35H

InChI_3D 1S/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)

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,20,21,22,23,4,5,6,7,24,25,26,27,10,11,8,9,1,2,3,28,29,32,33,34,35,30,31,36/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:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s5;s6s7;s8;s9;;;s12;s13;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;w1;w2;s1s10;s2s11;s1s24;s2s25;s3s26;s3s27;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;s29;s30;s31;s32;s33;s34;s35;/rC:-1.434,3.62,0;9.1017,18.5197,0;.299,13.4687,0;;1,0,0;11.5197,21.5715,0;11.0197,22.4375,0;.5,.8682,0;10.5178,21.5704,0;-.841,1.9926,0;10.2145,19.8469,0;-1.5071,8.202,0;5.1701,16.1653,0;-1.3338,9.1868,0;4.2305,15.823,0;-1.6804,7.2171,0;6.1097,16.5077,0;-1.1605,10.1717,0;3.2909,15.4806,0;-1.8537,6.2322,0;7.0492,16.8501,0;-.9872,11.1566,0;2.3514,15.1383,0;-2.027,5.2474,0;7.9888,17.1924,0;-.8139,12.1415,0;1.4118,14.7959,0;-.4944,3.9623,0;8.3354,19.1622,0;-1.6073,2.6351,0;10.0412,18.862,0;-2.2002,4.2625,0;8.9284,17.5348,0;-.6406,13.1263,0;.4722,14.4536,0;1.0652,12.8262,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;11.9894,21.7427,0;11.6068,21.0792,0;10.6369,22.7592,0;11.4028,22.7588,0;.8831,1.1895,0;10.048,21.7416,0;-1.1622,1.6095,0;-.5197,2.3757,0;10.707,19.7602,0;9.7221,19.9335,0;-1.0146,8.1153,0;-1.9995,8.2886,0;4.9989,16.6351,0;5.3413,15.6956,0;-1.8262,9.2735,0;-.8414,9.1002,0;4.4017,15.3532,0;4.0593,16.2928,0;-1.1879,7.1305,0;-2.1728,7.3037,0;5.9385,16.9775,0;6.2808,16.0379,0;-1.6529,10.2584,0;-.6681,10.0851,0;3.4621,15.0108,0;3.1198,15.9504,0;-1.3612,6.1456,0;-2.3461,6.3189,0;6.878,17.3199,0;7.2204,16.3803,0;-1.4796,11.2432,0;-.4948,11.0699,0;2.5226,14.6685,0;2.1802,15.6081,0;-1.5345,5.1607,0;-2.5194,5.334,0;7.8176,17.6622,0;8.16,16.7226,0;-1.3063,12.2281,0;-.3215,12.0548,0;1.583,14.3261,0;1.2406,15.2657,0;-.4078,4.4548,0;7.8656,18.991,0;-2.077,2.4639,0;10.4244,18.5408,0;-2.67,4.0913,0;9.3115,17.2135,0;-1.0238,13.4476,0;.0891,14.7748,0;

Duplicates CHEMBL5197647_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t0.sdf

Formula	C₂₇H₅₄N₈O
MW	506.78
InChIKey	JNAFHEQLIWSPDJ-WIEVXMFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	28
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	9
HB_Donor	6
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	4.58
logP	6.5596
PSA	136.95
MR	152.256
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.09132
PM7_Total_Energy_ev	-5829.23676
PM7_Electronic_Energy_ev	-59221.89835
PM7_Dipole_Debye	7.33814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	1.462
PM7_COSMO_Area_square_ang	621.83
PM7_COSMO_Volue_cubic_ang	720.89
PM7_Electron_Affinity_ev	-1.462
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	10.168
PM7_Global_Hardness_ev	5.084
PM7_Global_Softness_ev	0.1966955153422502
PM7_Chemical_Potential_ev	-3.622
PM7_Electronigativity_ev	3.622
PM7_Back_Donation_Energy_ev	-1.271
PM7_Electrophilicity_ev	1.2902128245476003
OPENEYE_Name	1,3-bis[8-[[~{N}-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
SMILES	C(=N)(NCC1CC1)NCCCCCCCCNC(=O)NCCCCCCCCNC(=N)NCC2CC2
Canonical_SMILES	O=C(NCCCCCCCCNC(=N)NCC1CC1)NCCCCCCCCNC(=N)NCC1CC1
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)/f/h28-35H
InChI_3D	1S/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)
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,20,21,22,23,4,5,6,7,24,25,26,27,10,11,8,9,1,2,3,28,29,32,33,34,35,30,31,36/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:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s5;s6s7;s8;s9;;;s12;s13;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;w1;w2;s1s10;s2s11;s1s24;s2s25;s3s26;s3s27;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;s29;s30;s31;s32;s33;s34;s35;/rC:-1.434,3.62,0;9.1017,18.5197,0;.299,13.4687,0;;1,0,0;11.5197,21.5715,0;11.0197,22.4375,0;.5,.8682,0;10.5178,21.5704,0;-.841,1.9926,0;10.2145,19.8469,0;-1.5071,8.202,0;5.1701,16.1653,0;-1.3338,9.1868,0;4.2305,15.823,0;-1.6804,7.2171,0;6.1097,16.5077,0;-1.1605,10.1717,0;3.2909,15.4806,0;-1.8537,6.2322,0;7.0492,16.8501,0;-.9872,11.1566,0;2.3514,15.1383,0;-2.027,5.2474,0;7.9888,17.1924,0;-.8139,12.1415,0;1.4118,14.7959,0;-.4944,3.9623,0;8.3354,19.1622,0;-1.6073,2.6351,0;10.0412,18.862,0;-2.2002,4.2625,0;8.9284,17.5348,0;-.6406,13.1263,0;.4722,14.4536,0;1.0652,12.8262,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;11.9894,21.7427,0;11.6068,21.0792,0;10.6369,22.7592,0;11.4028,22.7588,0;.8831,1.1895,0;10.048,21.7416,0;-1.1622,1.6095,0;-.5197,2.3757,0;10.707,19.7602,0;9.7221,19.9335,0;-1.0146,8.1153,0;-1.9995,8.2886,0;4.9989,16.6351,0;5.3413,15.6956,0;-1.8262,9.2735,0;-.8414,9.1002,0;4.4017,15.3532,0;4.0593,16.2928,0;-1.1879,7.1305,0;-2.1728,7.3037,0;5.9385,16.9775,0;6.2808,16.0379,0;-1.6529,10.2584,0;-.6681,10.0851,0;3.4621,15.0108,0;3.1198,15.9504,0;-1.3612,6.1456,0;-2.3461,6.3189,0;6.878,17.3199,0;7.2204,16.3803,0;-1.4796,11.2432,0;-.4948,11.0699,0;2.5226,14.6685,0;2.1802,15.6081,0;-1.5345,5.1607,0;-2.5194,5.334,0;7.8176,17.6622,0;8.16,16.7226,0;-1.3063,12.2281,0;-.3215,12.0548,0;1.583,14.3261,0;1.2406,15.2657,0;-.4078,4.4548,0;7.8656,18.991,0;-2.077,2.4639,0;10.4244,18.5408,0;-2.67,4.0913,0;9.3115,17.2135,0;-1.0238,13.4476,0;.0891,14.7748,0;
Duplicates	CHEMBL5197647_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197647_s0_p0_t0.sdf