CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189134_p0 (103381)

Formula C₂₂H₃₀N₆O₂

MW 410.52

InChIKey JCDGJSWLIWZPEN-PMIRNBOFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.4749

PSA 93.36

MR 125.037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.93433

PM7_Total_Energy_ev -4814.20645

PM7_Electronic_Energy_ev -43148.54936

PM7_Dipole_Debye 5.19689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 428.72

PM7_COSMO_Volue_cubic_ang 507.12

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 2.229513635339193

OPENEYE_Name 3-[(1~{R},2~{S},5~{a}~{S},6~{S},8~{a}~{R})-6-(1~{H}-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5~{a},7,8,8~{a}-hexahydro-2~{H}-pyrrolo[3,2-e][1,4]diazepin-2-yl]-~{N}-benzyl-propanamide

SMILES c1ccc(cc1)CNC(=O)CCC2CNC(=O)C3C(N2C)CCN3Cc4ncc[nH]4

Canonical_SMILES O=C(NCc1ccccc1)CC[C@H]1CNC(=O)[C@@H]2[C@H](N1C)CCN2Cc1ncc[nH]1

InChI 1/C22H30N6O2/c1-27-17(7-8-20(29)25-13-16-5-3-2-4-6-16)14-26-22(30)21-18(27)9-12-28(21)15-19-23-10-11-24-19/h2-6,10-11,17-18,21H,7-9,12-15H2,1H3,(H,23,24)(H,25,29)(H,26,30)/f/h23,25-26H

InChI_3D 1S/C22H30N6O2/c1-27-17(7-8-20(29)25-13-16-5-3-2-4-6-16)14-26-22(30)21-18(27)9-12-28(21)15-19-23-10-11-24-19/h2-6,10-11,17-18,21H,7-9,12-15H2,1H3,(H,23,24)(H,25,29)(H,26,30)/t17-,18+,21-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,22,21,12,6,7,13,19,14,20,8,17,16,9,11,15,10,23,24,28,25,27,26,30,29/E:(3,4)(5,6)(10,11)(23,24)/F:18,1,2,3,4,5,22,21,12,7,6,13,19,14,20,8,17,16,9,11,15,10,24,23,28,25,27,26,30,29/E:(3,4)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;;;s12;;s10;s12s15;s14;;s8;s9;s11;s17s21;s6d9;s7s9;s10s14;s13s15s20;s16s17s18;s11s19;d10;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;/rC:-7.8182,1.8682,0;-7.1432,2.606,0;-7.5223,.9129,0;-6.1623,2.3864,0;-6.5414,.6933,0;4.7056,-4.0284,0;3.7526,-4.3314,0;-5.8564,1.4289,0;3.7585,-2.7118,0;1.4131,-1.1217,0;-3.2276,1.7278,0;3.1582,.8139,0;3.7428,.0008,0;;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;1.6331,2.1098,0;-4.8806,1.2104,0;3.4543,-1.7592,0;-2.2518,1.5093,0;-1.2759,1.2908,0;4.7093,-3.027,0;3.1648,-3.522,0;.434,-.9043,0;3.15,-.8066,0;1.4123,1.1345,0;-3.9047,.9919,0;1.6395,-2.0957,0;-3.5263,2.6821,0;-8.3062,1.9774,0;-7.2932,3.083,0;-7.8614,.5455,0;-5.8248,2.7553,0;-6.3934,.2157,0;5.1086,-4.3243,0;3.5965,-4.8064,0;2.957,1.2716,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;-.3907,-.3121,0;-.3918,.3106,0;2.2875,-.9844,0;1.7498,.2908,0;.4302,1.4084,0;1.1455,2.2202,0;2.1208,1.9994,0;1.7435,2.5975,0;-4.7713,1.6983,0;-4.9898,.7225,0;2.978,-1.9113,0;3.9306,-1.6071,0;-2.1425,1.9972,0;-2.361,1.0213,0;-1.3852,.8028,0;-1.1667,1.7787,0;2.6648,-3.5209,0;.1231,-1.2959,0;-3.7554,.5147,0;

Duplicates ChEBI189134_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p0.sdf

Formula	C₂₂H₃₀N₆O₂
MW	410.52
InChIKey	JCDGJSWLIWZPEN-PMIRNBOFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.4749
PSA	93.36
MR	125.037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.93433
PM7_Total_Energy_ev	-4814.20645
PM7_Electronic_Energy_ev	-43148.54936
PM7_Dipole_Debye	5.19689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	428.72
PM7_COSMO_Volue_cubic_ang	507.12
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	2.229513635339193
OPENEYE_Name	3-[(1~{R},2~{S},5~{a}~{S},6~{S},8~{a}~{R})-6-(1~{H}-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5~{a},7,8,8~{a}-hexahydro-2~{H}-pyrrolo[3,2-e][1,4]diazepin-2-yl]-~{N}-benzyl-propanamide
SMILES	c1ccc(cc1)CNC(=O)CCC2CNC(=O)C3C(N2C)CCN3Cc4ncc[nH]4
Canonical_SMILES	O=C(NCc1ccccc1)CC[C@H]1CNC(=O)[C@@H]2[C@H](N1C)CCN2Cc1ncc[nH]1
InChI	1/C22H30N6O2/c1-27-17(7-8-20(29)25-13-16-5-3-2-4-6-16)14-26-22(30)21-18(27)9-12-28(21)15-19-23-10-11-24-19/h2-6,10-11,17-18,21H,7-9,12-15H2,1H3,(H,23,24)(H,25,29)(H,26,30)/f/h23,25-26H
InChI_3D	1S/C22H30N6O2/c1-27-17(7-8-20(29)25-13-16-5-3-2-4-6-16)14-26-22(30)21-18(27)9-12-28(21)15-19-23-10-11-24-19/h2-6,10-11,17-18,21H,7-9,12-15H2,1H3,(H,23,24)(H,25,29)(H,26,30)/t17-,18+,21-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,22,21,12,6,7,13,19,14,20,8,17,16,9,11,15,10,23,24,28,25,27,26,30,29/E:(3,4)(5,6)(10,11)(23,24)/F:18,1,2,3,4,5,22,21,12,7,6,13,19,14,20,8,17,16,9,11,15,10,24,23,28,25,27,26,30,29/E:(3,4)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;;;s12;;s10;s12s15;s14;;s8;s9;s11;s17s21;s6d9;s7s9;s10s14;s13s15s20;s16s17s18;s11s19;d10;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;/rC:-7.8182,1.8682,0;-7.1432,2.606,0;-7.5223,.9129,0;-6.1623,2.3864,0;-6.5414,.6933,0;4.7056,-4.0284,0;3.7526,-4.3314,0;-5.8564,1.4289,0;3.7585,-2.7118,0;1.4131,-1.1217,0;-3.2276,1.7278,0;3.1582,.8139,0;3.7428,.0008,0;;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;1.6331,2.1098,0;-4.8806,1.2104,0;3.4543,-1.7592,0;-2.2518,1.5093,0;-1.2759,1.2908,0;4.7093,-3.027,0;3.1648,-3.522,0;.434,-.9043,0;3.15,-.8066,0;1.4123,1.1345,0;-3.9047,.9919,0;1.6395,-2.0957,0;-3.5263,2.6821,0;-8.3062,1.9774,0;-7.2932,3.083,0;-7.8614,.5455,0;-5.8248,2.7553,0;-6.3934,.2157,0;5.1086,-4.3243,0;3.5965,-4.8064,0;2.957,1.2716,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;-.3907,-.3121,0;-.3918,.3106,0;2.2875,-.9844,0;1.7498,.2908,0;.4302,1.4084,0;1.1455,2.2202,0;2.1208,1.9994,0;1.7435,2.5975,0;-4.7713,1.6983,0;-4.9898,.7225,0;2.978,-1.9113,0;3.9306,-1.6071,0;-2.1425,1.9972,0;-2.361,1.0213,0;-1.3852,.8028,0;-1.1667,1.7787,0;2.6648,-3.5209,0;.1231,-1.2959,0;-3.7554,.5147,0;
Duplicates	ChEBI189134_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p0.sdf