CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188853_s0_p7 (103135)

Formula C₃₅H₅₄N₄O₆

MW 626.83

InChIKey BERMVHWKOOMCMF-YWXCPTFENA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.42

logP 0.743

PSA 129.52

MR 181.941

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.8404

PM7_Total_Energy_ev -7530.58696

PM7_Electronic_Energy_ev -88655.75894

PM7_Dipole_Debye 35.06456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.187

PM7_LUMO_Energy_ev -5.72

PM7_COSMO_Area_square_ang 596.67

PM7_COSMO_Volue_cubic_ang 786.82

PM7_Electron_Affinity_ev 5.72

PM7_Ionization_Energy_ev 13.187

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -9.4535

PM7_Electronigativity_ev 9.4535

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 11.968482958350073

OPENEYE_Name [(1~{S})-1-[(2~{R},3~{a}~{S},5~{R},6~{S},8~{R},9~{a}~{R},10~{a}~{R})-7'-[(2~{S})-3,3-dimethyloxirane-2-carbonyl]-10~{a}-hydroxy-1,1,6-trimethyl-3~{a}-(methylammonio)-2'-oxo-spiro[3,4,6,7,8,9,9~{a},10-octahydrocyclopenta[b]quinolizine-2,3'-indoline]-8-yl]oxycarbonyl-2-methyl-propyl]-dimethyl-ammonium

SMILES c1cc(c2c(c1)C3(C(=O)N2)CC4(CN5C(CC(CC5C)OC(=O)C(C(C)C)[NH+](C)C)CC4(C3(C)C)O)[NH2+]C)C(=O)C6C(O6)(C)C

Canonical_SMILES C[NH2+][C@]12CN3[C@@H](C)C[C@H](C[C@@H]3C[C@@]2(O)C([C@]2(C1)C(=O)Nc1c2cccc1C(=O)[C@H]1OC1(C)C)(C)C)OC(=O)[C@@H]([NH+](C)C)C(C)C

InChI 1/C35H52N4O6/c1-19(2)26(38(9)10)29(41)44-22-14-20(3)39-18-33(36-8)17-34(32(6,7)35(33,43)16-21(39)15-22)24-13-11-12-23(25(24)37-30(34)42)27(40)28-31(4,5)45-28/h11-13,19-22,26,28,36,43H,14-18H2,1-10H3,(H,37,42)/p+2/fC35H54N4O6/h36-38H/q+2

InChI_3D 1S/C35H52N4O6/c1-19(2)26(38(9)10)29(41)44-22-14-20(3)39-18-33(36-8)17-34(32(6,7)35(33,43)16-21(39)15-22)24-13-11-12-23(25(24)37-30(34)42)27(40)28-31(4,5)45-28/h11-13,19-22,26,28,36,43H,14-18H2,1-10H3,(H,37,42)/p+2/t20-,21+,22+,26-,28+,33-,34-,35+/m0/s1

AuxInfo 1/1/N:29,30,24,27,28,25,26,31,32,33,1,2,3,12,10,11,13,14,35,18,16,17,4,5,6,34,8,15,9,7,23,22,20,19,21,38,36,39,37,41,42,40,44,45,43/E:(1,2)(4,5)(6,7)(9,10)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;;;;;s8;s10s11;s10s12;s12;s5s7s13;s13s14;s11s20;s19s21;s15;s18;s22;s22;s23;s23;;;;;;s9;s29s30s34;s6s7;s14s16s18;s20s31;s32s33s34;d7;d8;d9;s15s23;s21;s9s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;s36;s38;s44;s38;s39;/rC:-2.2257,-2.6545,0;-1.2862,-2.3121,0;-2.992,-2.012,0;-1.1129,-1.3272,0;-2.8187,-1.0271,0;-1.8791,-.6847,0;-2.8758,.5899,0;-.1733,-.9849,0;-9.8174,1.1499,0;-7.6043,.6142,0;-5.8733,.6753,0;-8.4169,-.9154,0;-3.9935,-1.0685,0;-5.8028,-1.3235,0;;-6.7211,.1451,0;-8.4521,.084,0;-7.5337,-1.3845,0;-3.4347,-.2393,0;-4.9549,-.7932,0;-4.9902,.2061,0;-4.0506,.5485,0;1,0,0;-6.8643,-2.1274,0;-4.8183,2.1211,0;-2.5668,1.4764,0;2.6449,.5973,0;1.3033,-1.7235,0;-9.6402,3.3789,0;-8.3382,2.8268,0;-4.5712,-3.5163,0;-11.4943,2.629,0;-12.0464,1.327,0;-10.1923,2.0769,0;-9.2653,2.4518,0;-1.9144,.3147,0;-6.6859,-.8543,0;-4.7107,-2.5261,0;-11.1194,1.702,0;-3.2181,1.5295,0;.593,-1.6274,0;-10.4328,.3616,0;.5,.8682,0;-4.1609,-.3528,0;-8.8271,1.011,0;-2.3124,-3.1469,0;-.903,-2.6334,0;-3.4618,-2.1831,0;-7.939,.9857,0;-7.2966,1.0083,0;-6.208,1.0467,0;-5.5656,1.0694,0;-8.5712,-1.391,0;-8.912,-.846,0;-3.552,-1.3031,0;-4.1807,-1.5322,0;-5.4681,-1.6949,0;-6.1105,-1.7176,0;-.47,.1707,0;-6.2796,-.0895,0;-8.9412,-.0201,0;-7.8414,-1.7787,0;-7.2358,-2.4621,0;-6.4929,-1.7927,0;-6.5296,-2.4989,0;-5.2676,1.9018,0;-4.369,2.3405,0;-5.0377,2.5704,0;-2.3017,1.0525,0;-2.832,1.9003,0;-2.1429,1.7415,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-10.1037,3.1914,0;-9.1767,3.5664,0;-9.8277,3.8424,0;-8.5257,3.2903,0;-8.1507,2.3633,0;-7.8747,3.0143,0;-4.0761,-3.4466,0;-5.0663,-3.5861,0;-4.5014,-4.0115,0;-11.0308,2.8165,0;-11.9578,2.4415,0;-11.6818,3.0925,0;-12.2339,1.7905,0;-11.8589,.8635,0;-12.5099,1.1395,0;-10.3798,2.5404,0;-9.0778,1.9883,0;-1.5205,.6226,0;-4.2156,-2.4564,0;-3.7116,-.1334,0;-5.2058,-2.5959,0;-10.9319,1.2384,0;

Duplicates ChEBI188853_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p7.sdf

Formula	C₃₅H₅₄N₄O₆
MW	626.83
InChIKey	BERMVHWKOOMCMF-YWXCPTFENA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.42
logP	0.743
PSA	129.52
MR	181.941
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.8404
PM7_Total_Energy_ev	-7530.58696
PM7_Electronic_Energy_ev	-88655.75894
PM7_Dipole_Debye	35.06456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.187
PM7_LUMO_Energy_ev	-5.72
PM7_COSMO_Area_square_ang	596.67
PM7_COSMO_Volue_cubic_ang	786.82
PM7_Electron_Affinity_ev	5.72
PM7_Ionization_Energy_ev	13.187
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-9.4535
PM7_Electronigativity_ev	9.4535
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	11.968482958350073
OPENEYE_Name	[(1~{S})-1-[(2~{R},3~{a}~{S},5~{R},6~{S},8~{R},9~{a}~{R},10~{a}~{R})-7'-[(2~{S})-3,3-dimethyloxirane-2-carbonyl]-10~{a}-hydroxy-1,1,6-trimethyl-3~{a}-(methylammonio)-2'-oxo-spiro[3,4,6,7,8,9,9~{a},10-octahydrocyclopenta[b]quinolizine-2,3'-indoline]-8-yl]oxycarbonyl-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1cc(c2c(c1)C3(C(=O)N2)CC4(CN5C(CC(CC5C)OC(=O)C(C(C)C)[NH+](C)C)CC4(C3(C)C)O)[NH2+]C)C(=O)C6C(O6)(C)C
Canonical_SMILES	C[NH2+][C@]12CN3[C@@H](C)C[C@H](C[C@@H]3C[C@@]2(O)C([C@]2(C1)C(=O)Nc1c2cccc1C(=O)[C@H]1OC1(C)C)(C)C)OC(=O)[C@@H]([NH+](C)C)C(C)C
InChI	1/C35H52N4O6/c1-19(2)26(38(9)10)29(41)44-22-14-20(3)39-18-33(36-8)17-34(32(6,7)35(33,43)16-21(39)15-22)24-13-11-12-23(25(24)37-30(34)42)27(40)28-31(4,5)45-28/h11-13,19-22,26,28,36,43H,14-18H2,1-10H3,(H,37,42)/p+2/fC35H54N4O6/h36-38H/q+2
InChI_3D	1S/C35H52N4O6/c1-19(2)26(38(9)10)29(41)44-22-14-20(3)39-18-33(36-8)17-34(32(6,7)35(33,43)16-21(39)15-22)24-13-11-12-23(25(24)37-30(34)42)27(40)28-31(4,5)45-28/h11-13,19-22,26,28,36,43H,14-18H2,1-10H3,(H,37,42)/p+2/t20-,21+,22+,26-,28+,33-,34-,35+/m0/s1
AuxInfo	1/1/N:29,30,24,27,28,25,26,31,32,33,1,2,3,12,10,11,13,14,35,18,16,17,4,5,6,34,8,15,9,7,23,22,20,19,21,38,36,39,37,41,42,40,44,45,43/E:(1,2)(4,5)(6,7)(9,10)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;;;;;s8;s10s11;s10s12;s12;s5s7s13;s13s14;s11s20;s19s21;s15;s18;s22;s22;s23;s23;;;;;;s9;s29s30s34;s6s7;s14s16s18;s20s31;s32s33s34;d7;d8;d9;s15s23;s21;s9s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;s36;s38;s44;s38;s39;/rC:-2.2257,-2.6545,0;-1.2862,-2.3121,0;-2.992,-2.012,0;-1.1129,-1.3272,0;-2.8187,-1.0271,0;-1.8791,-.6847,0;-2.8758,.5899,0;-.1733,-.9849,0;-9.8174,1.1499,0;-7.6043,.6142,0;-5.8733,.6753,0;-8.4169,-.9154,0;-3.9935,-1.0685,0;-5.8028,-1.3235,0;;-6.7211,.1451,0;-8.4521,.084,0;-7.5337,-1.3845,0;-3.4347,-.2393,0;-4.9549,-.7932,0;-4.9902,.2061,0;-4.0506,.5485,0;1,0,0;-6.8643,-2.1274,0;-4.8183,2.1211,0;-2.5668,1.4764,0;2.6449,.5973,0;1.3033,-1.7235,0;-9.6402,3.3789,0;-8.3382,2.8268,0;-4.5712,-3.5163,0;-11.4943,2.629,0;-12.0464,1.327,0;-10.1923,2.0769,0;-9.2653,2.4518,0;-1.9144,.3147,0;-6.6859,-.8543,0;-4.7107,-2.5261,0;-11.1194,1.702,0;-3.2181,1.5295,0;.593,-1.6274,0;-10.4328,.3616,0;.5,.8682,0;-4.1609,-.3528,0;-8.8271,1.011,0;-2.3124,-3.1469,0;-.903,-2.6334,0;-3.4618,-2.1831,0;-7.939,.9857,0;-7.2966,1.0083,0;-6.208,1.0467,0;-5.5656,1.0694,0;-8.5712,-1.391,0;-8.912,-.846,0;-3.552,-1.3031,0;-4.1807,-1.5322,0;-5.4681,-1.6949,0;-6.1105,-1.7176,0;-.47,.1707,0;-6.2796,-.0895,0;-8.9412,-.0201,0;-7.8414,-1.7787,0;-7.2358,-2.4621,0;-6.4929,-1.7927,0;-6.5296,-2.4989,0;-5.2676,1.9018,0;-4.369,2.3405,0;-5.0377,2.5704,0;-2.3017,1.0525,0;-2.832,1.9003,0;-2.1429,1.7415,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-10.1037,3.1914,0;-9.1767,3.5664,0;-9.8277,3.8424,0;-8.5257,3.2903,0;-8.1507,2.3633,0;-7.8747,3.0143,0;-4.0761,-3.4466,0;-5.0663,-3.5861,0;-4.5014,-4.0115,0;-11.0308,2.8165,0;-11.9578,2.4415,0;-11.6818,3.0925,0;-12.2339,1.7905,0;-11.8589,.8635,0;-12.5099,1.1395,0;-10.3798,2.5404,0;-9.0778,1.9883,0;-1.5205,.6226,0;-4.2156,-2.4564,0;-3.7116,-.1334,0;-5.2058,-2.5959,0;-10.9319,1.2384,0;
Duplicates	ChEBI188853_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p7.sdf