CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189134_p7 (103382)

Formula C₂₂H₃₁N₆O₂

MW 411.53

InChIKey JCDGJSWLIWZPEN-WYTQCKNYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.6891

PSA 94.56

MR 126

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.17568

PM7_Total_Energy_ev -4821.36918

PM7_Electronic_Energy_ev -43516.70415

PM7_Dipole_Debye 6.35248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.508

PM7_LUMO_Energy_ev -4.022

PM7_COSMO_Area_square_ang 432.08

PM7_COSMO_Volue_cubic_ang 514.98

PM7_Electron_Affinity_ev 4.022

PM7_Ionization_Energy_ev 11.508

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -7.765

PM7_Electronigativity_ev 7.765

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 8.054398209991986

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-1,2,3,4,5~{a},7,8,8~{a}-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-2-yl]-~{N}-benzyl-propanamide

SMILES c1ccc(cc1)CNC(=O)CCC2CNC(=O)C3C([NH+]2C)CCN3Cc4ncc[nH]4

Canonical_SMILES O=C(NCc1ccccc1)CC[C@H]1CNC(=O)[C@@H]2[C@H]([N@@H+]1C)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)/p+1/fC22H31N6O2/h23,25-27H/q+1

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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;.65,2.7097,0;-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;.1999,2.4919,0;1.1001,2.9275,0;.4322,3.1598,0;-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;1.8027,1.4469,0;

Duplicates ChEBI189134_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p7.sdf

Formula	C₂₂H₃₁N₆O₂
MW	411.53
InChIKey	JCDGJSWLIWZPEN-WYTQCKNYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.6891
PSA	94.56
MR	126
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.17568
PM7_Total_Energy_ev	-4821.36918
PM7_Electronic_Energy_ev	-43516.70415
PM7_Dipole_Debye	6.35248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.508
PM7_LUMO_Energy_ev	-4.022
PM7_COSMO_Area_square_ang	432.08
PM7_COSMO_Volue_cubic_ang	514.98
PM7_Electron_Affinity_ev	4.022
PM7_Ionization_Energy_ev	11.508
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-7.765
PM7_Electronigativity_ev	7.765
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	8.054398209991986
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-1,2,3,4,5~{a},7,8,8~{a}-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-2-yl]-~{N}-benzyl-propanamide
SMILES	c1ccc(cc1)CNC(=O)CCC2CNC(=O)C3C([NH+]2C)CCN3Cc4ncc[nH]4
Canonical_SMILES	O=C(NCc1ccccc1)CC[C@H]1CNC(=O)[C@@H]2[C@H]([N@@H+]1C)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)/p+1/fC22H31N6O2/h23,25-27H/q+1
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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;.65,2.7097,0;-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;.1999,2.4919,0;1.1001,2.9275,0;.4322,3.1598,0;-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;1.8027,1.4469,0;
Duplicates	ChEBI189134_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189134_p7.sdf