CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188853_s0_p0 (103134)

Formula C₃₅H₅₂N₄O₆

MW 624.82

InChIKey BERMVHWKOOMCMF-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.42

logP 3.5772

PSA 123.74

MR 179.426

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.39663

PM7_Total_Energy_ev -7517.23329

PM7_Electronic_Energy_ev -88214.16225

PM7_Dipole_Debye 7.17073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 589.98

PM7_COSMO_Volue_cubic_ang 780.94

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.7487943968156765

OPENEYE_Name [(2~{R},3~{a}~{S},5~{S},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}-(methylamino)-2'-oxo-spiro[3,4,6,7,8,9,9~{a},10-octahydrocyclopenta[b]quinolizine-2,3'-indoline]-8-yl] (2~{S})-2-(dimethylamino)-3-methyl-butanoate

SMILES c1cc(c2c(c1)C3(C(=O)N2)CC4(CN5C(CC(CC5C)OC(=O)C(C(C)C)N(C)C)CC4(C3(C)C)O)NC)C(=O)C6C(O6)(C)C

Canonical_SMILES CN[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](N(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)/f/h37H

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)/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:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-10.8331,.4624,0;-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;-8.6106,-2.764,0;-4.8183,2.1211,0;-2.5668,1.4764,0;2.6449,.5973,0;1.3033,-1.7235,0;-12.581,-.9322,0;-13.7674,-.1624,0;-5.4985,-3.1421,0;-11.2766,1.9016,0;-12.9706,1.5409,0;-11.8112,.2542,0;-12.7893,.0459,0;-1.9144,.3147,0;-6.6859,-.8543,0;-4.7107,-2.5261,0;-12.0195,1.2322,0;-3.2181,1.5295,0;.593,-1.6274,0;-10.5245,1.4136,0;.5,.8682,0;-4.1609,-.3528,0;-10.1637,-.2805,0;-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;-8.6396,.5475,0;-7.199,-1.756,0;-9.0048,-2.4563,0;-8.2165,-3.0716,0;-8.9183,-3.1581,0;-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;-12.092,-.828,0;-13.0701,-1.0363,0;-12.4769,-1.4212,0;-13.6632,-.6514,0;-13.8715,.3267,0;-14.2564,-.2665,0;-5.8065,-2.7482,0;-5.1905,-3.536,0;-5.8924,-3.45,0;-10.9419,1.5302,0;-11.6113,2.2731,0;-10.9051,2.2363,0;-12.8163,2.0165,0;-13.125,1.0653,0;-13.4462,1.6952,0;-11.7071,-.2349,0;-12.8934,.5349,0;-1.5205,.6226,0;-4.2471,-2.7133,0;-3.7116,-.1334,0;

Duplicates ChEBI188853_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p0.sdf

Formula	C₃₅H₅₂N₄O₆
MW	624.82
InChIKey	BERMVHWKOOMCMF-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.42
logP	3.5772
PSA	123.74
MR	179.426
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.39663
PM7_Total_Energy_ev	-7517.23329
PM7_Electronic_Energy_ev	-88214.16225
PM7_Dipole_Debye	7.17073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	589.98
PM7_COSMO_Volue_cubic_ang	780.94
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.7487943968156765
OPENEYE_Name	[(2~{R},3~{a}~{S},5~{S},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}-(methylamino)-2'-oxo-spiro[3,4,6,7,8,9,9~{a},10-octahydrocyclopenta[b]quinolizine-2,3'-indoline]-8-yl] (2~{S})-2-(dimethylamino)-3-methyl-butanoate
SMILES	c1cc(c2c(c1)C3(C(=O)N2)CC4(CN5C(CC(CC5C)OC(=O)C(C(C)C)N(C)C)CC4(C3(C)C)O)NC)C(=O)C6C(O6)(C)C
Canonical_SMILES	CN[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](N(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)/f/h37H
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)/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:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-10.8331,.4624,0;-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;-8.6106,-2.764,0;-4.8183,2.1211,0;-2.5668,1.4764,0;2.6449,.5973,0;1.3033,-1.7235,0;-12.581,-.9322,0;-13.7674,-.1624,0;-5.4985,-3.1421,0;-11.2766,1.9016,0;-12.9706,1.5409,0;-11.8112,.2542,0;-12.7893,.0459,0;-1.9144,.3147,0;-6.6859,-.8543,0;-4.7107,-2.5261,0;-12.0195,1.2322,0;-3.2181,1.5295,0;.593,-1.6274,0;-10.5245,1.4136,0;.5,.8682,0;-4.1609,-.3528,0;-10.1637,-.2805,0;-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;-8.6396,.5475,0;-7.199,-1.756,0;-9.0048,-2.4563,0;-8.2165,-3.0716,0;-8.9183,-3.1581,0;-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;-12.092,-.828,0;-13.0701,-1.0363,0;-12.4769,-1.4212,0;-13.6632,-.6514,0;-13.8715,.3267,0;-14.2564,-.2665,0;-5.8065,-2.7482,0;-5.1905,-3.536,0;-5.8924,-3.45,0;-10.9419,1.5302,0;-11.6113,2.2731,0;-10.9051,2.2363,0;-12.8163,2.0165,0;-13.125,1.0653,0;-13.4462,1.6952,0;-11.7071,-.2349,0;-12.8934,.5349,0;-1.5205,.6226,0;-4.2471,-2.7133,0;-3.7116,-.1334,0;
Duplicates	ChEBI188853_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188853_s0_p0.sdf