CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194134_s0_p0_t1 (2536709)

Formula C₂₁H₃₁N₄O

MW 355.5

InChIKey BWXVZPFBCKPJHB-KXGPSBKTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.4109

PSA 79.84

MR 118.169

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.07494

PM7_Total_Energy_ev -4029.55013

PM7_Electronic_Energy_ev -32553.47369

PM7_Dipole_Debye 26.85013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.409

PM7_LUMO_Energy_ev -7.379

PM7_COSMO_Area_square_ang 438.1

PM7_COSMO_Volue_cubic_ang 473.7

PM7_Electron_Affinity_ev 7.379

PM7_Ionization_Energy_ev 11.409

PM7_Energy_Gap_ev 4.03

PM7_Global_Hardness_ev 2.015

PM7_Global_Softness_ev 0.49627791563275436

PM7_Chemical_Potential_ev -9.394

PM7_Electronigativity_ev 9.394

PM7_Back_Donation_Energy_ev -0.50375

PM7_Electrophilicity_ev 21.897577171215882

OPENEYE_Name [4-[4-oxo-4-[[(1~{R})-1-phenyloctyl]amino]butyl]imidazol-2-ylidene]ammonium

SMILES c1ccc(cc1)C(CCCCCCC)NC(=O)CCCC2=NC(=[NH2+])N=C2

Canonical_SMILES CCCCCCC[C@H](c1ccccc1)NC(=O)CCCC1=NC(=[NH2])N=C1

InChI 1/C21H30N4O/c1-2-3-4-5-9-14-19(17-11-7-6-8-12-17)25-20(26)15-10-13-18-16-23-21(22)24-18/h6-8,11-12,16,19,22H,2-5,9-10,13-15H2,1H3,(H,25,26)/p+1/fC21H31N4O/h22,25H/q+1

InChI_3D 1S/C21H31N4O/c1-2-3-4-5-9-14-19(17-11-7-6-8-12-17)25-20(26)15-10-13-18-16-23-21(22)24-18/h6-8,11-12,16,19H,2-5,9-10,13-15,22H2,1H3,(H,25,26)/t19-/m1/s1

AuxInfo 1/1/N:11,14,16,17,18,1,2,3,19,15,4,5,12,20,13,7,6,8,21,10,9,25,22,23,24,26/E:(7,8)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;s8;s10;s11;s12s13;s14;s16;s17;s18;s19;s6s20;d7s9;d8s9;s10s21;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;s25;/rC:-6.9659,-1.7511,0;-5.9872,-1.5456,0;-7.6375,-1.0101,0;-5.677,-.5895,0;-7.3273,-.054,0;-6.3454,.1612,0;;-.3065,.9519,0;1.3131,.9519,0;-4.1112,2.1865,0;-11.2037,4.6288,0;-1.2577,1.2606,0;-3.16,1.8779,0;-10.2525,4.3202,0;-2.2089,1.5692,0;-9.3013,4.0115,0;-8.3501,3.7029,0;-7.399,3.3942,0;-6.4478,3.0856,0;-5.4966,2.7769,0;-5.8053,1.8257,0;1.0014,0,0;.5007,1.5426,0;-4.8541,1.5171,0;2.2646,1.2597,0;-4.3195,3.1646,0;-7.1202,-2.2267,0;-5.653,-1.9175,0;-8.1264,-1.115,0;-5.1876,-.4868,0;-7.6631,.3165,0;-.2944,-.4041,0;-11.0493,5.1044,0;-11.358,4.1532,0;-11.6793,4.7831,0;-1.412,.785,0;-1.1034,1.7361,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-10.4068,3.8446,0;-10.0982,4.7958,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-9.4556,3.5359,0;-9.147,4.4871,0;-8.5045,3.2273,0;-8.1958,4.1785,0;-7.5533,2.9186,0;-7.2446,3.8698,0;-6.6021,2.61,0;-6.2935,3.5611,0;-5.021,2.6226,0;-5.3423,3.2525,0;-6.2809,1.9801,0;-4.7499,1.0281,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL5194134_s0_p0_t1;CHEMBL5194134_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194134_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194134_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194134_s0_p0_t1.sdf

Formula	C₂₁H₃₁N₄O
MW	355.5
InChIKey	BWXVZPFBCKPJHB-KXGPSBKTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.4109
PSA	79.84
MR	118.169
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.07494
PM7_Total_Energy_ev	-4029.55013
PM7_Electronic_Energy_ev	-32553.47369
PM7_Dipole_Debye	26.85013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.409
PM7_LUMO_Energy_ev	-7.379
PM7_COSMO_Area_square_ang	438.1
PM7_COSMO_Volue_cubic_ang	473.7
PM7_Electron_Affinity_ev	7.379
PM7_Ionization_Energy_ev	11.409
PM7_Energy_Gap_ev	4.03
PM7_Global_Hardness_ev	2.015
PM7_Global_Softness_ev	0.49627791563275436
PM7_Chemical_Potential_ev	-9.394
PM7_Electronigativity_ev	9.394
PM7_Back_Donation_Energy_ev	-0.50375
PM7_Electrophilicity_ev	21.897577171215882
OPENEYE_Name	[4-[4-oxo-4-[[(1~{R})-1-phenyloctyl]amino]butyl]imidazol-2-ylidene]ammonium
SMILES	c1ccc(cc1)C(CCCCCCC)NC(=O)CCCC2=NC(=[NH2+])N=C2
Canonical_SMILES	CCCCCCC[C@H](c1ccccc1)NC(=O)CCCC1=NC(=[NH2])N=C1
InChI	1/C21H30N4O/c1-2-3-4-5-9-14-19(17-11-7-6-8-12-17)25-20(26)15-10-13-18-16-23-21(22)24-18/h6-8,11-12,16,19,22H,2-5,9-10,13-15H2,1H3,(H,25,26)/p+1/fC21H31N4O/h22,25H/q+1
InChI_3D	1S/C21H31N4O/c1-2-3-4-5-9-14-19(17-11-7-6-8-12-17)25-20(26)15-10-13-18-16-23-21(22)24-18/h6-8,11-12,16,19H,2-5,9-10,13-15,22H2,1H3,(H,25,26)/t19-/m1/s1
AuxInfo	1/1/N:11,14,16,17,18,1,2,3,19,15,4,5,12,20,13,7,6,8,21,10,9,25,22,23,24,26/E:(7,8)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;s8;s10;s11;s12s13;s14;s16;s17;s18;s19;s6s20;d7s9;d8s9;s10s21;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;s25;/rC:-6.9659,-1.7511,0;-5.9872,-1.5456,0;-7.6375,-1.0101,0;-5.677,-.5895,0;-7.3273,-.054,0;-6.3454,.1612,0;;-.3065,.9519,0;1.3131,.9519,0;-4.1112,2.1865,0;-11.2037,4.6288,0;-1.2577,1.2606,0;-3.16,1.8779,0;-10.2525,4.3202,0;-2.2089,1.5692,0;-9.3013,4.0115,0;-8.3501,3.7029,0;-7.399,3.3942,0;-6.4478,3.0856,0;-5.4966,2.7769,0;-5.8053,1.8257,0;1.0014,0,0;.5007,1.5426,0;-4.8541,1.5171,0;2.2646,1.2597,0;-4.3195,3.1646,0;-7.1202,-2.2267,0;-5.653,-1.9175,0;-8.1264,-1.115,0;-5.1876,-.4868,0;-7.6631,.3165,0;-.2944,-.4041,0;-11.0493,5.1044,0;-11.358,4.1532,0;-11.6793,4.7831,0;-1.412,.785,0;-1.1034,1.7361,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-10.4068,3.8446,0;-10.0982,4.7958,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-9.4556,3.5359,0;-9.147,4.4871,0;-8.5045,3.2273,0;-8.1958,4.1785,0;-7.5533,2.9186,0;-7.2446,3.8698,0;-6.6021,2.61,0;-6.2935,3.5611,0;-5.021,2.6226,0;-5.3423,3.2525,0;-6.2809,1.9801,0;-4.7499,1.0281,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL5194134_s0_p0_t1;CHEMBL5194134_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194134_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194134_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194134_s0_p0_t1.sdf