CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183838_t0 (98603)

Formula C₃₃H₂₉N₃O₅

MW 547.61

InChIKey IIJDFXNUWZTHIM-XEXYUZHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 7.8763

PSA 120.99

MR 159.546

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.44628

PM7_Total_Energy_ev -6476.92948

PM7_Electronic_Energy_ev -60189.7792

PM7_Dipole_Debye 8.3657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 555.16

PM7_COSMO_Volue_cubic_ang 655.19

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 6.906

PM7_Global_Hardness_ev 3.453

PM7_Global_Softness_ev 0.2896032435563278

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -0.86325

PM7_Electrophilicity_ev 3.4201563857515205

OPENEYE_Name 2-[4-[[2,3-dimethyl-5-[[(1~{S})-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c4ccc(cc4c(c3C)C)C(=O)NC(c5ccc(cc5)[N+](=O)[O-])C)C(=O)O

Canonical_SMILES O=C(c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)N[C@H](c1ccc(cc1)[N](=O)O)C

InChI 1/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/f/h34,38H

InChI_3D 1S/C33H30N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t21-/m0/s1

AuxInfo 1/1/N:29,31,30,1,2,3,6,8,9,4,5,10,11,7,13,14,12,15,32,23,33,26,21,22,17,19,25,18,20,16,24,27,28,35,34,36,38,39,41,37,40/E:(8,9)(10,11)(12,13)(15,16)(38,39)(40,41)/F:29,31,30,1,2,3,6,8,9,4,5,10,11,7,13,14,12,15,32,23,33,26,21,22,17,19,25,18,20,16,24,27,28,35,34,36,38,41,39,37,40/E:(8,9)(10,11)(12,13)(15,16)(40,41)/CRV:36.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;d4;s5;;;d7;d10;s11;;s15;s4d5;d3s17;s7d15;d6s18;s8d9;s10d11;s16;s12d16;s13d14;d23;s19;s20;s23;s26;;s21;s22s31;s24s26s32;s27s33;s25;s36;d27;d28;d36;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s35;s41;/rC:4.1079,8.4915,0;5.0849,8.7052,0;3.799,7.5404,0;4.6043,4.3898,0;2.9543,4.9259,0;5.7597,7.9601,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;-1.3532,-4.3821,0;.1481,-3.5124,0;.868,1.5138,0;-.8494,-5.2519,0;.6519,-4.3822,0;.868,-.4978,0;1.736,-.0012,0;3.933,5.131,0;4.4738,6.7954,0;;5.4576,7.0015,0;3.3118,3.219,0;-.852,-3.5168,0;2.6938,-.3125,0;1.736,1.0058,0;.1557,-5.2564,0;3.2858,.5023,0;-.8653,-.5013,0;6.1289,6.2603,0;3.0028,-1.2636,0;4.2858,.5024,0;-2.5945,-2.5038,0;3.0028,2.268,0;-1.7292,-2.0025,0;2.6938,1.3169,0;-.8639,-1.5013,0;.657,-6.1217,0;.1583,-6.9884,0;-1.732,-.0025,0;5.8227,5.3084,0;1.657,-6.1202,0;7.1064,6.4711,0;3.7723,8.8621,0;5.2373,9.1814,0;3.3101,7.4357,0;5.0933,4.4945,0;2.6202,5.298,0;6.2482,8.067,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;-1.8532,-4.3821,0;.3968,-3.0787,0;.868,2.0138,0;-1.1,-5.6845,0;1.1519,-4.38,0;.8677,-.9978,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-2.8451,-2.0711,0;-3.0271,-2.7544,0;-2.3438,-2.9364,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.9798,-1.5699,0;-.4305,-1.7506,0;7.4421,6.1006,0;

Duplicates ChEBI183838_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183838_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183838_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183838_t0.sdf

Formula	C₃₃H₂₉N₃O₅
MW	547.61
InChIKey	IIJDFXNUWZTHIM-XEXYUZHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	7.8763
PSA	120.99
MR	159.546
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.44628
PM7_Total_Energy_ev	-6476.92948
PM7_Electronic_Energy_ev	-60189.7792
PM7_Dipole_Debye	8.3657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	555.16
PM7_COSMO_Volue_cubic_ang	655.19
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	6.906
PM7_Global_Hardness_ev	3.453
PM7_Global_Softness_ev	0.2896032435563278
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-0.86325
PM7_Electrophilicity_ev	3.4201563857515205
OPENEYE_Name	2-[4-[[2,3-dimethyl-5-[[(1~{S})-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c4ccc(cc4c(c3C)C)C(=O)NC(c5ccc(cc5)[N+](=O)[O-])C)C(=O)O
Canonical_SMILES	O=C(c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)N[C@H](c1ccc(cc1)[N](=O)O)C
InChI	1/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/f/h34,38H
InChI_3D	1S/C33H30N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t21-/m0/s1
AuxInfo	1/1/N:29,31,30,1,2,3,6,8,9,4,5,10,11,7,13,14,12,15,32,23,33,26,21,22,17,19,25,18,20,16,24,27,28,35,34,36,38,39,41,37,40/E:(8,9)(10,11)(12,13)(15,16)(38,39)(40,41)/F:29,31,30,1,2,3,6,8,9,4,5,10,11,7,13,14,12,15,32,23,33,26,21,22,17,19,25,18,20,16,24,27,28,35,34,36,38,41,39,37,40/E:(8,9)(10,11)(12,13)(15,16)(40,41)/CRV:36.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;d4;s5;;;d7;d10;s11;;s15;s4d5;d3s17;s7d15;d6s18;s8d9;s10d11;s16;s12d16;s13d14;d23;s19;s20;s23;s26;;s21;s22s31;s24s26s32;s27s33;s25;s36;d27;d28;d36;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s35;s41;/rC:4.1079,8.4915,0;5.0849,8.7052,0;3.799,7.5404,0;4.6043,4.3898,0;2.9543,4.9259,0;5.7597,7.9601,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;-1.3532,-4.3821,0;.1481,-3.5124,0;.868,1.5138,0;-.8494,-5.2519,0;.6519,-4.3822,0;.868,-.4978,0;1.736,-.0012,0;3.933,5.131,0;4.4738,6.7954,0;;5.4576,7.0015,0;3.3118,3.219,0;-.852,-3.5168,0;2.6938,-.3125,0;1.736,1.0058,0;.1557,-5.2564,0;3.2858,.5023,0;-.8653,-.5013,0;6.1289,6.2603,0;3.0028,-1.2636,0;4.2858,.5024,0;-2.5945,-2.5038,0;3.0028,2.268,0;-1.7292,-2.0025,0;2.6938,1.3169,0;-.8639,-1.5013,0;.657,-6.1217,0;.1583,-6.9884,0;-1.732,-.0025,0;5.8227,5.3084,0;1.657,-6.1202,0;7.1064,6.4711,0;3.7723,8.8621,0;5.2373,9.1814,0;3.3101,7.4357,0;5.0933,4.4945,0;2.6202,5.298,0;6.2482,8.067,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;-1.8532,-4.3821,0;.3968,-3.0787,0;.868,2.0138,0;-1.1,-5.6845,0;1.1519,-4.38,0;.8677,-.9978,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-2.8451,-2.0711,0;-3.0271,-2.7544,0;-2.3438,-2.9364,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.9798,-1.5699,0;-.4305,-1.7506,0;7.4421,6.1006,0;
Duplicates	ChEBI183838_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183838_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183838_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183838_t0.sdf