CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198746_m2_s0_p0_t0 (2541672)

Formula C₂₇H₅₄N₈O

MW 506.78

InChIKey JHLBTMAKYZICSA-UKHSGXCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 27

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 4.26

logP 6.5596

PSA 142.15

MR 152.256

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.30461

PM7_Total_Energy_ev -5829.34951

PM7_Electronic_Energy_ev -51112.25363

PM7_Dipole_Debye 4.29692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev 1.404

PM7_COSMO_Area_square_ang 654.76

PM7_COSMO_Volue_cubic_ang 704.52

PM7_Electron_Affinity_ev -1.404

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 10.14

PM7_Global_Hardness_ev 5.07

PM7_Global_Softness_ev 0.19723865877712032

PM7_Chemical_Potential_ev -3.666

PM7_Electronigativity_ev 3.666

PM7_Back_Donation_Energy_ev -1.2675

PM7_Electrophilicity_ev 1.3254

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

SMILES C(=N)(NCC1CC1)NCCCCCCCCN(C(=O)N)CCCCCCCCNC(=N)NCC2CC2

Canonical_SMILES NC(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1

InChI 1/C27H54N8O/c28-25(33-21-23-13-14-23)31-17-9-5-1-3-7-11-19-35(27(30)36)20-12-8-4-2-6-10-18-32-26(29)34-22-24-15-16-24/h23-24H,1-22H2,(H2,30,36)(H3,28,31,33)(H3,29,32,34)/f/h28-29,31-34H,30H2

InChI_3D 1S/C27H54N8O/c28-25(33-21-23-13-14-23)31-17-9-5-1-3-7-11-19-35(27(30)36)20-12-8-4-2-6-10-18-32-26(29)34-22-24-15-16-24/h23-24H,1-22H2,(H2,30,36)(H3,28,31,33)(H3,29,32,34)

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,20,21,22,23,4,5,6,7,24,25,26,27,10,11,8,9,1,2,3,28,29,30,33,34,31,32,35,36/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)(31,32)(33,34)/gE:(2,3)/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;s3;s1s10;s2s11;s1s24;s2s25;s3s26s27;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;s30;s31;s32;s33;s34;/rC:-1.434,3.62,0;-8.4767,18.5666,0;.299,13.4687,0;;1,0,0;-12.3287,19.1347,0;-12.8287,18.2687,0;.5,.8682,0;-11.8268,18.2676,0;-.841,1.9926,0;-10.1825,18.8667,0;-1.5071,8.202,0;-4.472,16.3389,0;-1.3338,9.1868,0;-3.7057,15.6964,0;-1.6804,7.2171,0;-5.2383,16.9814,0;-1.1605,10.1717,0;-2.9394,15.0539,0;-1.8537,6.2322,0;-6.0046,17.6239,0;-.9872,11.1566,0;-2.1732,14.4113,0;-2.027,5.2474,0;-6.7708,18.2664,0;-.8139,12.1415,0;-1.4069,13.7688,0;-.4944,3.9623,0;-8.65,17.5817,0;1.0652,12.8262,0;-1.6073,2.6351,0;-9.243,19.2091,0;-2.2002,4.2625,0;-7.5371,18.9089,0;-.6406,13.1263,0;.4722,14.4536,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-12.7118,19.4559,0;-11.9459,19.4564,0;-12.9158,17.7763,0;-13.2984,18.4398,0;.8831,1.1895,0;-11.7401,17.7751,0;-1.1622,1.6095,0;-.5197,2.3757,0;-10.3537,19.3365,0;-10.0113,18.3969,0;-1.0146,8.1153,0;-1.9995,8.2886,0;-4.7933,15.9557,0;-4.1507,16.722,0;-1.8262,9.2735,0;-.8414,9.1002,0;-3.3845,16.0795,0;-4.027,15.3132,0;-1.1879,7.1305,0;-2.1728,7.3037,0;-5.5595,16.5982,0;-4.917,17.3645,0;-1.6529,10.2584,0;-.6681,10.0851,0;-2.6182,15.437,0;-3.2607,14.6707,0;-1.3612,6.1456,0;-2.3461,6.3189,0;-6.3258,17.2408,0;-5.6833,18.007,0;-1.4796,11.2432,0;-.4948,11.0699,0;-1.8519,14.7945,0;-2.4944,14.0282,0;-1.5345,5.1607,0;-2.5194,5.334,0;-7.0921,17.8833,0;-6.4496,18.6495,0;-1.3063,12.2281,0;-.3215,12.0548,0;-1.0856,14.152,0;-1.7282,13.3857,0;-.4078,4.4548,0;-8.2668,17.2604,0;1.535,12.9974,0;.9786,12.3337,0;-2.077,2.4639,0;-9.1563,19.7015,0;-2.67,4.0913,0;-7.4505,19.4014,0;

Duplicates CHEMBL5198746_m2_s0_p0_t0;CHEMBL5222333_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t0.sdf

Formula	C₂₇H₅₄N₈O
MW	506.78
InChIKey	JHLBTMAKYZICSA-UKHSGXCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	27
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	4.26
logP	6.5596
PSA	142.15
MR	152.256
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.30461
PM7_Total_Energy_ev	-5829.34951
PM7_Electronic_Energy_ev	-51112.25363
PM7_Dipole_Debye	4.29692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	1.404
PM7_COSMO_Area_square_ang	654.76
PM7_COSMO_Volue_cubic_ang	704.52
PM7_Electron_Affinity_ev	-1.404
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	10.14
PM7_Global_Hardness_ev	5.07
PM7_Global_Softness_ev	0.19723865877712032
PM7_Chemical_Potential_ev	-3.666
PM7_Electronigativity_ev	3.666
PM7_Back_Donation_Energy_ev	-1.2675
PM7_Electrophilicity_ev	1.3254
OPENEYE_Name	1,1-bis[8-[[~{N}-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
SMILES	C(=N)(NCC1CC1)NCCCCCCCCN(C(=O)N)CCCCCCCCNC(=N)NCC2CC2
Canonical_SMILES	NC(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1
InChI	1/C27H54N8O/c28-25(33-21-23-13-14-23)31-17-9-5-1-3-7-11-19-35(27(30)36)20-12-8-4-2-6-10-18-32-26(29)34-22-24-15-16-24/h23-24H,1-22H2,(H2,30,36)(H3,28,31,33)(H3,29,32,34)/f/h28-29,31-34H,30H2
InChI_3D	1S/C27H54N8O/c28-25(33-21-23-13-14-23)31-17-9-5-1-3-7-11-19-35(27(30)36)20-12-8-4-2-6-10-18-32-26(29)34-22-24-15-16-24/h23-24H,1-22H2,(H2,30,36)(H3,28,31,33)(H3,29,32,34)
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,20,21,22,23,4,5,6,7,24,25,26,27,10,11,8,9,1,2,3,28,29,30,33,34,31,32,35,36/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)(31,32)(33,34)/gE:(2,3)/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;s3;s1s10;s2s11;s1s24;s2s25;s3s26s27;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;s30;s31;s32;s33;s34;/rC:-1.434,3.62,0;-8.4767,18.5666,0;.299,13.4687,0;;1,0,0;-12.3287,19.1347,0;-12.8287,18.2687,0;.5,.8682,0;-11.8268,18.2676,0;-.841,1.9926,0;-10.1825,18.8667,0;-1.5071,8.202,0;-4.472,16.3389,0;-1.3338,9.1868,0;-3.7057,15.6964,0;-1.6804,7.2171,0;-5.2383,16.9814,0;-1.1605,10.1717,0;-2.9394,15.0539,0;-1.8537,6.2322,0;-6.0046,17.6239,0;-.9872,11.1566,0;-2.1732,14.4113,0;-2.027,5.2474,0;-6.7708,18.2664,0;-.8139,12.1415,0;-1.4069,13.7688,0;-.4944,3.9623,0;-8.65,17.5817,0;1.0652,12.8262,0;-1.6073,2.6351,0;-9.243,19.2091,0;-2.2002,4.2625,0;-7.5371,18.9089,0;-.6406,13.1263,0;.4722,14.4536,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-12.7118,19.4559,0;-11.9459,19.4564,0;-12.9158,17.7763,0;-13.2984,18.4398,0;.8831,1.1895,0;-11.7401,17.7751,0;-1.1622,1.6095,0;-.5197,2.3757,0;-10.3537,19.3365,0;-10.0113,18.3969,0;-1.0146,8.1153,0;-1.9995,8.2886,0;-4.7933,15.9557,0;-4.1507,16.722,0;-1.8262,9.2735,0;-.8414,9.1002,0;-3.3845,16.0795,0;-4.027,15.3132,0;-1.1879,7.1305,0;-2.1728,7.3037,0;-5.5595,16.5982,0;-4.917,17.3645,0;-1.6529,10.2584,0;-.6681,10.0851,0;-2.6182,15.437,0;-3.2607,14.6707,0;-1.3612,6.1456,0;-2.3461,6.3189,0;-6.3258,17.2408,0;-5.6833,18.007,0;-1.4796,11.2432,0;-.4948,11.0699,0;-1.8519,14.7945,0;-2.4944,14.0282,0;-1.5345,5.1607,0;-2.5194,5.334,0;-7.0921,17.8833,0;-6.4496,18.6495,0;-1.3063,12.2281,0;-.3215,12.0548,0;-1.0856,14.152,0;-1.7282,13.3857,0;-.4078,4.4548,0;-8.2668,17.2604,0;1.535,12.9974,0;.9786,12.3337,0;-2.077,2.4639,0;-9.1563,19.7015,0;-2.67,4.0913,0;-7.4505,19.4014,0;
Duplicates	CHEMBL5198746_m2_s0_p0_t0;CHEMBL5222333_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t0.sdf