CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100366_s0_p7 (390)

Formula C₂₀H₂₂N₃O₃

MW 352.41

InChIKey RNBMJTUDVDLVNT-QIGYAGDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.1192

PSA 63.08

MR 107.703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.34247

PM7_Total_Energy_ev -4191.47611

PM7_Electronic_Energy_ev -33863.59679

PM7_Dipole_Debye 12.09845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.028

PM7_LUMO_Energy_ev -3.705

PM7_COSMO_Area_square_ang 360.06

PM7_COSMO_Volue_cubic_ang 422.75

PM7_Electron_Affinity_ev 3.705

PM7_Ionization_Energy_ev 11.028

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -7.3665

PM7_Electronigativity_ev 7.3665

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 7.41025839819746

OPENEYE_Name [(3~{S},3~{a}~{S},8~{b}~{S})-4-formyl-3,8~{b}-dimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] ~{N}-phenylcarbamate

SMILES c1ccc(cc1)NC(=O)Oc2ccc3c(c2)C4(CC[NH+](C4N3C=O)C)C

Canonical_SMILES O=CN1c2ccc(cc2[C@]2([C@@H]1[N@@H+](C)CC2)C)OC(=O)Nc1ccccc1

InChI 1/C20H21N3O3/c1-20-10-11-22(2)18(20)23(13-24)17-9-8-15(12-16(17)20)26-19(25)21-14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,25)/p+1/fC20H22N3O3/h21-22H/q+1

InChI_3D 1S/C20H21N3O3/c1-20-10-11-22(2)18(20)23(13-24)17-9-8-15(12-16(17)20)26-19(25)21-14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,25)/p+1/t18-,20+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,5,6,7,4,15,16,8,13,11,12,9,10,17,14,18,23,22,21,24,25,26/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;;;;s15;;s9s15s17;s18;;s10s13s17;s16s17s20;s11s14;d13;d14;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s23;s22;/rC:-5.2027,.014,0;-5.203,1.014,0;-4.3394,-.4908,0;.8635,-.5043,0;-4.3311,1.5144,0;-3.4676,.0095,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;-3.459,1.0146,0;.0051,1.0055,0;3.0051,-1.2706,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;4.4543,-.1654,0;2.6967,-.3194,0;4.2422,.8118,0;-2.5917,1.5123,0;2.3356,-2.0134,0;-1.7296,.0101,0;-.8596,1.5078,0;-5.6364,-.2348,0;-5.6357,1.2646,0;-4.3415,-.9908,0;.86,-1.0043,0;-4.3313,2.0144,0;-3.036,-.2429,0;-.4343,-.2478,0;.8754,2.0067,0;3.4942,-1.3749,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;-2.5903,2.0123,0;4.7392,.8662,0;

Duplicates CHEMBL100366_s0_p7;CHEMBL1243203_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100366_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100366_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100366_s0_p7.sdf

Formula	C₂₀H₂₂N₃O₃
MW	352.41
InChIKey	RNBMJTUDVDLVNT-QIGYAGDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.1192
PSA	63.08
MR	107.703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.34247
PM7_Total_Energy_ev	-4191.47611
PM7_Electronic_Energy_ev	-33863.59679
PM7_Dipole_Debye	12.09845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.028
PM7_LUMO_Energy_ev	-3.705
PM7_COSMO_Area_square_ang	360.06
PM7_COSMO_Volue_cubic_ang	422.75
PM7_Electron_Affinity_ev	3.705
PM7_Ionization_Energy_ev	11.028
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-7.3665
PM7_Electronigativity_ev	7.3665
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	7.41025839819746
OPENEYE_Name	[(3~{S},3~{a}~{S},8~{b}~{S})-4-formyl-3,8~{b}-dimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)Oc2ccc3c(c2)C4(CC[NH+](C4N3C=O)C)C
Canonical_SMILES	O=CN1c2ccc(cc2[C@]2([C@@H]1[N@@H+](C)CC2)C)OC(=O)Nc1ccccc1
InChI	1/C20H21N3O3/c1-20-10-11-22(2)18(20)23(13-24)17-9-8-15(12-16(17)20)26-19(25)21-14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,25)/p+1/fC20H22N3O3/h21-22H/q+1
InChI_3D	1S/C20H21N3O3/c1-20-10-11-22(2)18(20)23(13-24)17-9-8-15(12-16(17)20)26-19(25)21-14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,25)/p+1/t18-,20+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,5,6,7,4,15,16,8,13,11,12,9,10,17,14,18,23,22,21,24,25,26/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;;;;s15;;s9s15s17;s18;;s10s13s17;s16s17s20;s11s14;d13;d14;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s23;s22;/rC:-5.2027,.014,0;-5.203,1.014,0;-4.3394,-.4908,0;.8635,-.5043,0;-4.3311,1.5144,0;-3.4676,.0095,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;-3.459,1.0146,0;.0051,1.0055,0;3.0051,-1.2706,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;4.4543,-.1654,0;2.6967,-.3194,0;4.2422,.8118,0;-2.5917,1.5123,0;2.3356,-2.0134,0;-1.7296,.0101,0;-.8596,1.5078,0;-5.6364,-.2348,0;-5.6357,1.2646,0;-4.3415,-.9908,0;.86,-1.0043,0;-4.3313,2.0144,0;-3.036,-.2429,0;-.4343,-.2478,0;.8754,2.0067,0;3.4942,-1.3749,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;-2.5903,2.0123,0;4.7392,.8662,0;
Duplicates	CHEMBL100366_s0_p7;CHEMBL1243203_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100366_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100366_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100366_s0_p7.sdf