CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189481_p0 (103686)

Formula C₂₄H₃₈N₄O₂

MW 414.59

InChIKey GJIRBPZTNGYZIV-PLJOYGPPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 4.5854

PSA 73.47

MR 124.167

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.83685

PM7_Total_Energy_ev -4797.36229

PM7_Electronic_Energy_ev -48443.41867

PM7_Dipole_Debye 4.70776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 418.14

PM7_COSMO_Volue_cubic_ang 566.48

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 2.15653324131585

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-2-[(1~{S},4~{S},5~{S})-5-isopropyl-2-methyl-4-[(phenylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide

SMILES c1ccc(cc1)NC(=O)NCC2C=C(C(CC2C(C)C)CC(=O)NCCN(C)C)C

Canonical_SMILES CN(CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)Nc1ccccc1)C

InChI 1/C24H38N4O2/c1-17(2)22-14-19(15-23(29)25-11-12-28(4)5)18(3)13-20(22)16-26-24(30)27-21-9-7-6-8-10-21/h6-10,13,17,19-20,22H,11-12,14-16H2,1-5H3,(H,25,29)(H2,26,27,30)/f/h25-27H

InChI_3D 1S/C24H38N4O2/c1-17(2)22-14-19(15-23(29)25-11-12-28(4)5)18(3)13-20(22)16-26-24(30)27-21-9-7-6-8-10-21/h6-10,13,17,19-20,22H,11-12,14-16H2,1-5H3,(H,25,29)(H2,26,27,30)/t19-,20-,22-/m0/s1

AuxInfo 1/1/N:16,17,15,18,19,1,2,3,4,5,22,23,7,11,20,21,24,8,13,12,6,14,9,10,26,27,25,28,29,30/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s8s11;s11s12;s8;;;;;s9s13;s12;;s22;s14s16s17;s6s10;s9s22;s10s21;s18s19s23;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.466,5.9042,0;-3.8089,6.8436,0;-7.1704,8.404,0;-.866,4.2604,0;-5.4405,6.2532,0;-4.1136,5.1354,0;-4.7929,7.022,0;-5.1042,5.306,0;-3.1646,7.6083,0;-5.1042,2.556,0;-6.1042,3.556,0;-9.7582,11.9116,0;-10.6286,10.4141,0;-6.3058,7.9014,0;-2.5981,4.2604,0;-8.032,9.9065,0;-8.8966,10.4091,0;-5.1042,3.556,0;0,3.7604,0;-7.1675,9.404,0;-1.7321,3.7604,0;-9.7611,10.9116,0;-8.0379,7.9065,0;-.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9736,5.8171,0;-5.875,6.0058,0;-5.7604,6.6375,0;-4.2837,4.6652,0;-4.62,7.4912,0;-5.5969,5.2212,0;-3.547,7.9305,0;-2.7822,7.2862,0;-2.8424,7.9907,0;-4.6042,2.556,0;-5.6042,2.556,0;-5.1042,2.056,0;-6.1042,3.056,0;-6.6042,3.556,0;-6.1042,4.056,0;-9.2582,11.9101,0;-10.2582,11.9131,0;-9.7567,12.4116,0;-10.8773,10.8479,0;-10.3799,9.9804,0;-11.0624,10.1654,0;-6.0546,8.3337,0;-6.5571,7.4692,0;-2.3481,4.6934,0;-2.8481,3.8274,0;-8.2833,9.4742,0;-7.7807,10.3388,0;-8.6453,10.8413,0;-9.1478,9.9768,0;-4.6042,3.556,0;.433,4.0104,0;-6.7337,9.6527,0;-1.7321,3.2604,0;

Duplicates ChEBI189481_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p0.sdf

Formula	C₂₄H₃₈N₄O₂
MW	414.59
InChIKey	GJIRBPZTNGYZIV-PLJOYGPPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	4.5854
PSA	73.47
MR	124.167
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.83685
PM7_Total_Energy_ev	-4797.36229
PM7_Electronic_Energy_ev	-48443.41867
PM7_Dipole_Debye	4.70776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	418.14
PM7_COSMO_Volue_cubic_ang	566.48
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	2.15653324131585
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-2-[(1~{S},4~{S},5~{S})-5-isopropyl-2-methyl-4-[(phenylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide
SMILES	c1ccc(cc1)NC(=O)NCC2C=C(C(CC2C(C)C)CC(=O)NCCN(C)C)C
Canonical_SMILES	CN(CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)Nc1ccccc1)C
InChI	1/C24H38N4O2/c1-17(2)22-14-19(15-23(29)25-11-12-28(4)5)18(3)13-20(22)16-26-24(30)27-21-9-7-6-8-10-21/h6-10,13,17,19-20,22H,11-12,14-16H2,1-5H3,(H,25,29)(H2,26,27,30)/f/h25-27H
InChI_3D	1S/C24H38N4O2/c1-17(2)22-14-19(15-23(29)25-11-12-28(4)5)18(3)13-20(22)16-26-24(30)27-21-9-7-6-8-10-21/h6-10,13,17,19-20,22H,11-12,14-16H2,1-5H3,(H,25,29)(H2,26,27,30)/t19-,20-,22-/m0/s1
AuxInfo	1/1/N:16,17,15,18,19,1,2,3,4,5,22,23,7,11,20,21,24,8,13,12,6,14,9,10,26,27,25,28,29,30/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s8s11;s11s12;s8;;;;;s9s13;s12;;s22;s14s16s17;s6s10;s9s22;s10s21;s18s19s23;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.466,5.9042,0;-3.8089,6.8436,0;-7.1704,8.404,0;-.866,4.2604,0;-5.4405,6.2532,0;-4.1136,5.1354,0;-4.7929,7.022,0;-5.1042,5.306,0;-3.1646,7.6083,0;-5.1042,2.556,0;-6.1042,3.556,0;-9.7582,11.9116,0;-10.6286,10.4141,0;-6.3058,7.9014,0;-2.5981,4.2604,0;-8.032,9.9065,0;-8.8966,10.4091,0;-5.1042,3.556,0;0,3.7604,0;-7.1675,9.404,0;-1.7321,3.7604,0;-9.7611,10.9116,0;-8.0379,7.9065,0;-.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9736,5.8171,0;-5.875,6.0058,0;-5.7604,6.6375,0;-4.2837,4.6652,0;-4.62,7.4912,0;-5.5969,5.2212,0;-3.547,7.9305,0;-2.7822,7.2862,0;-2.8424,7.9907,0;-4.6042,2.556,0;-5.6042,2.556,0;-5.1042,2.056,0;-6.1042,3.056,0;-6.6042,3.556,0;-6.1042,4.056,0;-9.2582,11.9101,0;-10.2582,11.9131,0;-9.7567,12.4116,0;-10.8773,10.8479,0;-10.3799,9.9804,0;-11.0624,10.1654,0;-6.0546,8.3337,0;-6.5571,7.4692,0;-2.3481,4.6934,0;-2.8481,3.8274,0;-8.2833,9.4742,0;-7.7807,10.3388,0;-8.6453,10.8413,0;-9.1478,9.9768,0;-4.6042,3.556,0;.433,4.0104,0;-6.7337,9.6527,0;-1.7321,3.2604,0;
Duplicates	ChEBI189481_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p0.sdf